Warning: Permanently added '3.88.187.86' (ED25519) to the list of known hosts. INFO: Calling: curl -H Pragma: -o ase-3.23.0.tar.gz --location --connect-timeout 60 --retry 3 --retry-delay 10 --remote-time --show-error --fail --retry-all-errors https://copr-dist-git.fedorainfracloud.org/repo/pkgs/psimovec/python3-scipy-1.11.1/python-ase/ase-3.23.0.tar.gz/md5/f880fae47c72d100c77ef9ccab0074f3/ase-3.23.0.tar.gz % Total % Received % Xferd Average Speed Time Time Time Current Dload Upload Total Spent Left Speed 100 3217k 100 3217k 0 0 95.9M 0 --:--:-- --:--:-- --:--:-- 98.1M INFO: Reading stdout from command: md5sum ase-3.23.0.tar.gz Running (timeout=18000): unbuffer mock --spec /var/lib/copr-rpmbuild/workspace/workdir-6lq8266u/python-ase/python-ase.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-6lq8266u/python-ase --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1725472932.180433 -r /var/lib/copr-rpmbuild/results/configs/child.cfg INFO: mock.py version 5.6 starting (python version = 3.12.1, NVR = mock-5.6-1.fc39), args: /usr/libexec/mock/mock --spec /var/lib/copr-rpmbuild/workspace/workdir-6lq8266u/python-ase/python-ase.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-6lq8266u/python-ase --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1725472932.180433 -r /var/lib/copr-rpmbuild/results/configs/child.cfg Start(bootstrap): init plugins INFO: tmpfs initialized INFO: selinux enabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish(bootstrap): init plugins Start: init plugins INFO: tmpfs initialized INFO: selinux enabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish: init plugins INFO: Signal handler active Start: run INFO: Start(/var/lib/copr-rpmbuild/workspace/workdir-6lq8266u/python-ase/python-ase.spec) Config(fedora-41-aarch64) Start: clean chroot Finish: clean chroot Mock Version: 5.6 INFO: Mock Version: 5.6 Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-41-aarch64-bootstrap-1725472932.180433/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled package manager cache Start(bootstrap): cleaning package manager metadata Finish(bootstrap): cleaning package manager metadata INFO: Guessed host environment type: unknown INFO: Using bootstrap image: registry.fedoraproject.org/fedora:41 INFO: Pulling image: registry.fedoraproject.org/fedora:41 INFO: Copy content of container registry.fedoraproject.org/fedora:41 to /var/lib/mock/fedora-41-aarch64-bootstrap-1725472932.180433/root INFO: Checking that registry.fedoraproject.org/fedora:41 image matches host's architecture INFO: mounting registry.fedoraproject.org/fedora:41 with podman image mount INFO: image registry.fedoraproject.org/fedora:41 as /var/lib/containers/storage/overlay/a451cbdeff861db80e0ecc54f1e694893e38421ce22d319ad31e75bb502bda08/merged INFO: umounting image registry.fedoraproject.org/fedora:41 (/var/lib/containers/storage/overlay/a451cbdeff861db80e0ecc54f1e694893e38421ce22d319ad31e75bb502bda08/merged) with podman image umount INFO: Package manager dnf5 detected and used (fallback) INFO: Not updating bootstrap chroot, bootstrap_image_ready=True Start(bootstrap): creating root cache Finish(bootstrap): creating root cache Finish(bootstrap): chroot init Start: chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-41-aarch64-1725472932.180433/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled package manager cache Start: cleaning package manager metadata Finish: cleaning package manager metadata INFO: enabled HW Info plugin INFO: Package manager dnf5 detected and used (direct choice) INFO: Buildroot is handled by package management downloaded with a bootstrap image: rpm-4.19.92-6.fc41.aarch64 rpm-sequoia-1.7.0-2.fc41.aarch64 dnf5-5.2.5.0-2.fc41.aarch64 dnf5-plugins-5.2.5.0-2.fc41.aarch64 Start: installing minimal buildroot with dnf5 Updating and loading repositories: updates 100% | 78.7 KiB/s | 17.2 KiB | 00m00s fedora 100% | 48.4 MiB/s | 34.1 MiB | 00m01s Copr repository 100% | 3.2 MiB/s | 279.1 KiB | 00m00s Additional repo http_kojipkgs_fedorapr 100% | 77.7 MiB/s | 14.1 MiB | 00m00s Repositories loaded. 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http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.3 MiB rust-srpm-macros noarch 26.3-3.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 4.8 KiB setup noarch 2.15.0-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 720.7 KiB sqlite-libs aarch64 3.46.1-1.fc41 fedora 1.6 MiB systemd-libs aarch64 256.5-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.5 MiB util-linux-core aarch64 2.40.2-8.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 6.2 MiB xxhash-libs aarch64 0.8.2-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 212.3 KiB xz-libs aarch64 1:5.6.2-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 266.4 KiB zig-srpm-macros noarch 1-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.1 KiB zip aarch64 3.0-41.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.1 MiB zlib-ng-compat aarch64 2.1.7-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 261.8 KiB zstd aarch64 1.5.6-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.7 MiB Installing groups: Buildsystem building group Transaction Summary: Installing: 153 packages Total size of inbound packages is 52 MiB. Need to download 52 MiB. After this operation 302 MiB will be used (install 302 MiB, remove 0 B). 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libgomp-0:14.2.1-1.fc42.aarch 100% | 41.9 MiB/s | 343.0 KiB | 00m00s [ 66/153] debugedit-0:5.0-17.fc41.aarch 100% | 15.5 MiB/s | 79.4 KiB | 00m00s [ 67/153] elfutils-0:0.191-8.fc41.aarch 100% | 51.9 MiB/s | 531.1 KiB | 00m00s [ 68/153] file-0:5.45-7.fc41.aarch64 100% | 6.0 MiB/s | 49.5 KiB | 00m00s [ 69/153] libarchive-0:3.7.4-3.fc41.aar 100% | 35.9 MiB/s | 403.8 KiB | 00m00s [ 70/153] pkgconf-pkg-config-0:2.3.0-1. 100% | 998.3 KiB/s | 10.0 KiB | 00m00s [ 71/153] binutils-0:2.43.1-1.fc42.aarc 100% | 194.5 MiB/s | 6.8 MiB | 00m00s [ 72/153] pkgconf-m4-0:2.3.0-1.fc42.noa 100% | 1.6 MiB/s | 14.3 KiB | 00m00s [ 73/153] pkgconf-0:2.3.0-1.fc42.aarch6 100% | 3.7 MiB/s | 45.2 KiB | 00m00s [ 74/153] libpkgconf-0:2.3.0-1.fc42.aar 100% | 9.4 MiB/s | 38.4 KiB | 00m00s [ 75/153] curl-0:8.9.1-3.fc42.aarch64 100% | 50.7 MiB/s | 311.7 KiB | 00m00s [ 76/153] zstd-0:1.5.6-2.fc41.aarch64 100% | 63.7 MiB/s | 456.8 KiB | 00m00s [ 77/153] ansible-srpm-macros-0:1-16.fc 100% | 4.1 MiB/s | 20.8 KiB | 00m00s [ 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gdbm-libs-1:1.23-7.fc41.aarch 100% | 11.0 MiB/s | 56.3 KiB | 00m00s [105/153] libnsl2-0:2.0.1-2.fc41.aarch6 100% | 5.9 MiB/s | 30.1 KiB | 00m00s [106/153] libpwquality-0:1.4.5-11.fc41. 100% | 21.3 MiB/s | 109.0 KiB | 00m00s [107/153] libtirpc-0:1.3.5-0.fc41.aarch 100% | 18.7 MiB/s | 95.7 KiB | 00m00s [108/153] crypto-policies-0:20240828-1. 100% | 9.7 MiB/s | 69.9 KiB | 00m00s [109/153] openssl-libs-1:3.2.2-5.fc41.a 100% | 95.0 MiB/s | 2.2 MiB | 00m00s [110/153] ncurses-base-0:6.5-2.20240629 100% | 5.7 MiB/s | 63.8 KiB | 00m00s [111/153] ca-certificates-0:2024.2.68_v 100% | 40.4 MiB/s | 868.2 KiB | 00m00s [112/153] libcom_err-0:1.47.1-3.fc41.aa 100% | 5.2 MiB/s | 26.7 KiB | 00m00s [113/153] krb5-libs-0:1.21.3-2.fc41.aar 100% | 74.1 MiB/s | 758.3 KiB | 00m00s [114/153] libsepol-0:3.7-2.fc41.aarch64 100% | 39.9 MiB/s | 326.6 KiB | 00m00s [115/153] pcre2-0:10.44-1.fc41.1.aarch6 100% | 27.7 MiB/s | 227.0 KiB | 00m00s [116/153] cracklib-0:2.9.11-6.fc41.aarc 100% | 13.4 MiB/s | 82.3 KiB | 00m00s [117/153] lz4-libs-0:1.10.0-1.fc41.aarc 100% | 10.1 MiB/s | 72.3 KiB | 00m00s [118/153] libxml2-0:2.12.8-2.fc41.aarch 100% | 50.9 MiB/s | 677.8 KiB | 00m00s [119/153] keyutils-libs-0:1.6.3-4.fc41. 100% | 3.9 MiB/s | 31.9 KiB | 00m00s [120/153] libverto-0:0.3.2-9.fc41.aarch 100% | 3.4 MiB/s | 20.9 KiB | 00m00s [121/153] basesystem-0:11-21.fc41.noarc 100% | 1.8 MiB/s | 7.4 KiB | 00m00s [122/153] glibc-common-0:2.40-3.fc41.aa 100% | 55.4 MiB/s | 397.4 KiB | 00m00s [123/153] gmp-1:6.3.0-2.fc41.aarch64 100% | 26.4 MiB/s | 270.1 KiB | 00m00s [124/153] mpfr-0:4.2.1-5.fc41.aarch64 100% | 35.2 MiB/s | 324.8 KiB | 00m00s [125/153] filesystem-0:3.18-23.fc41.aar 100% | 76.4 MiB/s | 1.1 MiB | 00m00s [126/153] elfutils-debuginfod-client-0: 100% | 9.0 MiB/s | 36.9 KiB | 00m00s [127/153] elfutils-default-yama-scope-0 100% | 2.0 MiB/s | 12.3 KiB | 00m00s [128/153] p11-kit-trust-0:0.25.5-3.fc41 100% | 26.1 MiB/s | 133.8 KiB | 00m00s [129/153] libstdc++-0:14.2.1-1.fc42.aar 100% | 81.2 MiB/s | 831.2 KiB | 00m00s [130/153] p11-kit-0:0.25.5-3.fc41.aarch 100% | 56.8 MiB/s | 465.2 KiB | 00m00s [131/153] alternatives-0:1.30-1.fc41.aa 100% | 6.8 MiB/s | 41.5 KiB | 00m00s [132/153] jansson-0:2.13.1-10.fc41.aarc 100% | 7.5 MiB/s | 45.9 KiB | 00m00s [133/153] add-determinism-0:0.3.6-1.fc4 100% | 85.9 MiB/s | 791.3 KiB | 00m00s [134/153] libtasn1-0:4.19.0-9.fc41.aarc 100% | 17.8 MiB/s | 73.0 KiB | 00m00s [135/153] pcre2-syntax-0:10.44-1.fc41.1 100% | 20.9 MiB/s | 149.9 KiB | 00m00s [136/153] libffi-0:3.4.6-3.fc42.aarch64 100% | 7.5 MiB/s | 38.3 KiB | 00m00s [137/153] fedora-release-0:42-0.3.noarc 100% | 2.4 MiB/s | 12.2 KiB | 00m00s [138/153] xxhash-libs-0:0.8.2-3.fc41.aa 100% | 6.8 MiB/s | 34.6 KiB | 00m00s [139/153] fedora-release-identity-basic 100% | 2.5 MiB/s | 13.0 KiB | 00m00s [140/153] libcurl-0:8.9.1-3.fc42.aarch6 100% | 24.8 MiB/s | 355.9 KiB | 00m00s [141/153] libbrotli-0:1.1.0-5.fc41.aarc 100% | 30.7 MiB/s | 346.2 KiB | 00m00s [142/153] libnghttp2-0:1.63.0-1.fc42.aa 100% | 15.0 MiB/s | 76.7 KiB | 00m00s [143/153] libidn2-0:2.3.7-2.fc41.aarch6 100% | 13.8 MiB/s | 113.0 KiB | 00m00s [144/153] gdb-minimal-0:15.1-1.fc41.aar 100% | 120.0 MiB/s | 4.0 MiB | 00m00s [145/153] libpsl-0:0.21.5-4.fc41.aarch6 100% | 9.0 MiB/s | 64.4 KiB | 00m00s [146/153] libssh-0:0.11.1-1.fc42.aarch6 100% | 28.4 MiB/s | 233.0 KiB | 00m00s [147/153] libssh-config-0:0.11.1-1.fc42 100% | 2.3 MiB/s | 9.4 KiB | 00m00s [148/153] openldap-0:2.6.8-5.fc41.aarch 100% | 49.2 MiB/s | 251.8 KiB | 00m00s [149/153] libevent-0:2.1.12-14.fc41.aar 100% | 41.4 MiB/s | 254.6 KiB | 00m00s [150/153] libtool-ltdl-0:2.4.7-12.fc41. 100% | 7.0 MiB/s | 35.8 KiB | 00m00s [151/153] cyrus-sasl-lib-0:2.1.28-27.fc 100% | 95.2 MiB/s | 780.2 KiB | 00m00s [152/153] publicsuffix-list-dafsa-0:202 100% | 11.4 MiB/s | 58.3 KiB | 00m00s [153/153] libunistring-0:1.1-8.fc41.aar 100% | 65.9 MiB/s | 539.8 KiB | 00m00s -------------------------------------------------------------------------------- [153/153] Total 100% | 102.4 MiB/s | 52.1 MiB | 00m01s Running transaction Importing PGP key 0xE99D6AD1: Userid : "Fedora (41) " Fingerprint: 466CF2D8B60BC3057AA9453ED0622462E99D6AD1 From : file:///usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-41-primary The key was successfully imported. [ 1/155] Verify package files 100% | 742.0 B/s | 153.0 B | 00m00s >>> Running pre-transaction scriptlet: filesystem-0:3.18-23.fc41.aarch64 >>> Stop pre-transaction scriptlet: filesystem-0:3.18-23.fc41.aarch64 [ 2/155] Prepare transaction 100% | 2.5 KiB/s | 153.0 B | 00m00s [ 3/155] Installing libgcc-0:14.2.1-1. 100% | 171.8 MiB/s | 351.9 KiB | 00m00s >>> Running post-install scriptlet: libgcc-0:14.2.1-1.fc42.aarch64 >>> Stop post-install scriptlet: libgcc-0:14.2.1-1.fc42.aarch64 [ 4/155] Installing publicsuffix-list- 100% | 66.7 MiB/s | 68.3 KiB | 00m00s [ 5/155] Installing libssh-config-0:0. 100% | 0.0 B/s | 816.0 B | 00m00s [ 6/155] Installing fedora-release-ide 100% | 0.0 B/s | 952.0 B | 00m00s [ 7/155] Installing fedora-repos-rawhi 100% | 0.0 B/s | 2.4 KiB | 00m00s [ 8/155] Installing fedora-gpg-keys-0: 100% | 33.6 MiB/s | 172.2 KiB | 00m00s [ 9/155] Installing fedora-repos-0:42- 100% | 0.0 B/s | 5.7 KiB | 00m00s [ 10/155] Installing fedora-release-com 100% | 23.1 MiB/s | 23.7 KiB | 00m00s [ 11/155] Installing fedora-release-0:4 100% | 0.0 B/s | 124.0 B | 00m00s [ 12/155] Installing setup-0:2.15.0-5.f 100% | 47.3 MiB/s | 726.1 KiB | 00m00s >>> Running post-install scriptlet: setup-0:2.15.0-5.fc41.noarch >>> Stop post-install scriptlet: setup-0:2.15.0-5.fc41.noarch [ 13/155] Installing filesystem-0:3.18- 100% | 2.2 MiB/s | 212.5 KiB | 00m00s [ 14/155] Installing basesystem-0:11-21 100% | 0.0 B/s | 124.0 B | 00m00s [ 15/155] Installing pcre2-syntax-0:10. 100% | 248.1 MiB/s | 254.1 KiB | 00m00s [ 16/155] Installing ncurses-base-0:6.5 100% | 49.1 MiB/s | 351.7 KiB | 00m00s [ 17/155] Installing glibc-minimal-lang 100% | 0.0 B/s | 124.0 B | 00m00s [ 18/155] Installing ncurses-libs-0:6.5 100% | 321.2 MiB/s | 2.2 MiB | 00m00s >>> Running pre-install scriptlet: glibc-0:2.40-3.fc41.aarch64 >>> Stop pre-install scriptlet: glibc-0:2.40-3.fc41.aarch64 warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead [ 19/155] Installing glibc-0:2.40-3.fc4 100% | 250.3 MiB/s | 9.3 MiB | 00m00s >>> Running post-install scriptlet: glibc-0:2.40-3.fc41.aarch64 >>> Stop post-install scriptlet: glibc-0:2.40-3.fc41.aarch64 [ 20/155] Installing bash-0:5.2.32-2.fc 100% | 296.9 MiB/s | 8.3 MiB | 00m00s >>> Running post-install scriptlet: bash-0:5.2.32-2.fc42.aarch64 >>> Stop post-install scriptlet: bash-0:5.2.32-2.fc42.aarch64 [ 21/155] Installing glibc-common-0:2.4 100% | 285.6 MiB/s | 2.6 MiB | 00m00s warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead [ 22/155] Installing glibc-gconv-extra- 100% | 535.4 MiB/s | 49.3 MiB | 00m00s >>> Running post-install scriptlet: glibc-gconv-extra-0:2.40-3.fc41.aarch64 >>> Stop post-install scriptlet: glibc-gconv-extra-0:2.40-3.fc41.aarch64 [ 23/155] Installing zlib-ng-compat-0:2 100% | 256.4 MiB/s | 262.6 KiB | 00m00s [ 24/155] Installing xz-libs-1:5.6.2-2. 100% | 261.2 MiB/s | 267.5 KiB | 00m00s [ 25/155] Installing bzip2-libs-0:1.0.8 100% | 197.1 MiB/s | 201.9 KiB | 00m00s [ 26/155] Installing libuuid-0:2.40.2-8 100% | 194.0 MiB/s | 198.6 KiB | 00m00s [ 27/155] Installing readline-0:8.2-11. 100% | 245.9 MiB/s | 755.5 KiB | 00m00s [ 28/155] Installing popt-0:1.19-7.fc41 100% | 91.0 MiB/s | 279.5 KiB | 00m00s [ 29/155] Installing libblkid-0:2.40.2- 100% | 204.9 MiB/s | 419.7 KiB | 00m00s [ 30/155] Installing libxcrypt-0:4.4.36 100% | 196.1 MiB/s | 401.7 KiB | 00m00s [ 31/155] Installing libattr-0:2.5.2-4. 100% | 192.9 MiB/s | 197.5 KiB | 00m00s [ 32/155] Installing libacl-0:2.3.2-2.f 100% | 192.3 MiB/s | 196.9 KiB | 00m00s [ 33/155] Installing libzstd-0:1.5.6-2. 100% | 259.5 MiB/s | 797.3 KiB | 00m00s [ 34/155] Installing elfutils-libelf-0: 100% | 328.5 MiB/s | 1.3 MiB | 00m00s [ 35/155] Installing gmp-1:6.3.0-2.fc41 100% | 235.8 MiB/s | 724.2 KiB | 00m00s [ 36/155] Installing libstdc++-0:14.2.1 100% | 308.2 MiB/s | 2.8 MiB | 00m00s [ 37/155] Installing libeconf-0:0.6.2-3 100% | 202.9 MiB/s | 207.8 KiB | 00m00s [ 38/155] Installing gdbm-libs-1:1.23-7 100% | 417.7 MiB/s | 427.7 KiB | 00m00s [ 39/155] Installing mpfr-0:4.2.1-5.fc4 100% | 267.1 MiB/s | 820.5 KiB | 00m00s [ 40/155] Installing gawk-0:5.3.0-4.fc4 100% | 387.6 MiB/s | 4.3 MiB | 00m00s [ 41/155] Installing dwz-0:0.15-7.fc41. 100% | 189.5 MiB/s | 388.1 KiB | 00m00s [ 42/155] Installing unzip-0:6.0-64.fc4 100% | 237.7 MiB/s | 730.2 KiB | 00m00s [ 43/155] Installing file-libs-0:5.45-7 100% | 556.9 MiB/s | 10.0 MiB | 00m00s [ 44/155] Installing file-0:5.45-7.fc41 100% | 32.8 MiB/s | 269.0 KiB | 00m00s >>> Running pre-install scriptlet: crypto-policies-0:20240828-1.git5f66e81.fc42. >>> Stop pre-install scriptlet: crypto-policies-0:20240828-1.git5f66e81.fc42.noa [ 45/155] Installing crypto-policies-0: 100% | 19.9 MiB/s | 163.2 KiB | 00m00s >>> Running post-install scriptlet: crypto-policies-0:20240828-1.git5f66e81.fc42 >>> Stop post-install scriptlet: crypto-policies-0:20240828-1.git5f66e81.fc42.no [ 46/155] Installing libsmartcols-0:2.4 100% | 282.9 MiB/s | 289.7 KiB | 00m00s [ 47/155] Installing libcap-ng-0:0.8.5- 100% | 409.3 MiB/s | 419.1 KiB | 00m00s [ 48/155] Installing audit-libs-0:4.0.2 100% | 268.3 MiB/s | 549.6 KiB | 00m00s [ 49/155] Installing pam-libs-0:1.6.1-6 100% | 297.6 MiB/s | 609.5 KiB | 00m00s [ 50/155] Installing libcap-0:2.70-4.fc 100% | 344.0 MiB/s | 1.4 MiB | 00m00s [ 51/155] Installing systemd-libs-0:256 100% | 315.1 MiB/s | 2.5 MiB | 00m00s [ 52/155] Installing lua-libs-0:5.4.6-6 100% | 192.5 MiB/s | 394.3 KiB | 00m00s [ 53/155] Installing libcom_err-0:1.47. 100% | 234.8 MiB/s | 240.4 KiB | 00m00s [ 54/155] Installing libsepol-0:3.7-2.f 100% | 284.8 MiB/s | 874.9 KiB | 00m00s [ 55/155] Installing pcre2-0:10.44-1.fc 100% | 295.2 MiB/s | 906.9 KiB | 00m00s [ 56/155] Installing libselinux-0:3.7-5 100% | 260.1 MiB/s | 266.3 KiB | 00m00s [ 57/155] Installing sed-0:4.9-3.fc41.a 100% | 164.3 MiB/s | 1.0 MiB | 00m00s [ 58/155] Installing grep-0:3.11-9.fc41 100% | 156.7 MiB/s | 1.1 MiB | 00m00s [ 59/155] Installing findutils-1:4.10.0 100% | 234.2 MiB/s | 2.1 MiB | 00m00s [ 60/155] Installing xz-1:5.6.2-2.fc41. 100% | 185.3 MiB/s | 1.5 MiB | 00m00s [ 61/155] Installing libmount-0:2.40.2- 100% | 236.8 MiB/s | 485.1 KiB | 00m00s [ 62/155] Installing lz4-libs-0:1.10.0- 100% | 256.5 MiB/s | 262.7 KiB | 00m00s [ 63/155] Installing alternatives-0:1.3 100% | 214.7 MiB/s | 219.9 KiB | 00m00s [ 64/155] Installing libtasn1-0:4.19.0- 100% | 139.4 MiB/s | 285.6 KiB | 00m00s [ 65/155] Installing libunistring-0:1.1 100% | 301.5 MiB/s | 1.8 MiB | 00m00s [ 66/155] Installing libidn2-0:2.3.7-2. 100% | 113.1 MiB/s | 463.1 KiB | 00m00s [ 67/155] Installing libpsl-0:0.21.5-4. 100% | 193.1 MiB/s | 197.7 KiB | 00m00s [ 68/155] Installing zstd-0:1.5.6-2.fc4 100% | 338.2 MiB/s | 1.7 MiB | 00m00s [ 69/155] Installing util-linux-core-0: 100% | 387.7 MiB/s | 6.2 MiB | 00m00s [ 70/155] Installing tar-2:1.35-4.fc41. 100% | 278.8 MiB/s | 3.1 MiB | 00m00s [ 71/155] Installing libsemanage-0:3.7- 100% | 177.4 MiB/s | 363.3 KiB | 00m00s [ 72/155] Installing shadow-utils-2:4.1 100% | 254.4 MiB/s | 7.4 MiB | 00m00s [ 73/155] Installing zip-0:3.0-41.fc41. 100% | 281.0 MiB/s | 1.1 MiB | 00m00s [ 74/155] Installing gdbm-1:1.23-7.fc41 100% | 227.9 MiB/s | 933.4 KiB | 00m00s [ 75/155] Installing cyrus-sasl-lib-0:2 100% | 345.2 MiB/s | 3.1 MiB | 00m00s [ 76/155] Installing libfdisk-0:2.40.2- 100% | 236.3 MiB/s | 483.9 KiB | 00m00s [ 77/155] Installing bzip2-0:1.0.8-19.f 100% | 211.0 MiB/s | 432.2 KiB | 00m00s [ 78/155] Installing libxml2-0:2.12.8-2 100% | 306.0 MiB/s | 2.1 MiB | 00m00s [ 79/155] Installing sqlite-libs-0:3.46 100% | 259.8 MiB/s | 1.6 MiB | 00m00s [ 80/155] Installing add-determinism-0: 100% | 290.5 MiB/s | 2.0 MiB | 00m00s [ 81/155] Installing build-reproducibil 100% | 0.0 B/s | 1.0 KiB | 00m00s [ 82/155] Installing ed-0:1.20.2-2.fc41 100% | 139.2 MiB/s | 285.1 KiB | 00m00s [ 83/155] Installing patch-0:2.7.6-25.f 100% | 191.5 MiB/s | 392.1 KiB | 00m00s [ 84/155] Installing elfutils-default-y 100% | 291.9 KiB/s | 2.0 KiB | 00m00s >>> Running post-install scriptlet: elfutils-default-yama-scope-0:0.191-8.fc41.n >>> Stop post-install scriptlet: elfutils-default-yama-scope-0:0.191-8.fc41.noar [ 85/155] Installing elfutils-libs-0:0. 100% | 229.5 MiB/s | 940.2 KiB | 00m00s [ 86/155] Installing cpio-0:2.15-2.fc41 100% | 203.4 MiB/s | 1.2 MiB | 00m00s [ 87/155] Installing diffutils-0:3.10-8 100% | 234.4 MiB/s | 2.1 MiB | 00m00s [ 88/155] Installing libgomp-0:14.2.1-1 100% | 277.6 MiB/s | 568.5 KiB | 00m00s [ 89/155] Installing libpkgconf-0:2.3.0 100% | 194.6 MiB/s | 199.2 KiB | 00m00s [ 90/155] Installing pkgconf-0:2.3.0-1. 100% | 237.4 MiB/s | 243.1 KiB | 00m00s [ 91/155] Installing keyutils-libs-0:1. 100% | 222.5 MiB/s | 227.9 KiB | 00m00s [ 92/155] Installing libverto-0:0.3.2-9 100% | 194.7 MiB/s | 199.3 KiB | 00m00s [ 93/155] Installing jansson-0:2.13.1-1 100% | 216.7 MiB/s | 221.9 KiB | 00m00s [ 94/155] Installing libffi-0:3.4.6-3.f 100% | 277.2 MiB/s | 283.8 KiB | 00m00s [ 95/155] Installing p11-kit-0:0.25.5-3 100% | 203.6 MiB/s | 2.6 MiB | 00m00s [ 96/155] Installing p11-kit-trust-0:0. 100% | 64.2 MiB/s | 657.4 KiB | 00m00s >>> Running post-install scriptlet: p11-kit-trust-0:0.25.5-3.fc41.aarch64 >>> Stop post-install scriptlet: p11-kit-trust-0:0.25.5-3.fc41.aarch64 [ 97/155] Installing xxhash-libs-0:0.8. 100% | 208.7 MiB/s | 213.7 KiB | 00m00s [ 98/155] Installing libbrotli-0:1.1.0- 100% | 228.1 MiB/s | 1.1 MiB | 00m00s [ 99/155] Installing libnghttp2-0:1.63. 100% | 257.2 MiB/s | 263.3 KiB | 00m00s [100/155] Installing libtool-ltdl-0:2.4 100% | 218.1 MiB/s | 223.4 KiB | 00m00s [101/155] Installing rust-srpm-macros-0 100% | 0.0 B/s | 5.6 KiB | 00m00s [102/155] Installing qt6-srpm-macros-0: 100% | 0.0 B/s | 732.0 B | 00m00s [103/155] Installing qt5-srpm-macros-0: 100% | 0.0 B/s | 776.0 B | 00m00s [104/155] Installing perl-srpm-macros-0 100% | 0.0 B/s | 1.1 KiB | 00m00s [105/155] Installing package-notes-srpm 100% | 0.0 B/s | 2.0 KiB | 00m00s [106/155] Installing openblas-srpm-macr 100% | 0.0 B/s | 392.0 B | 00m00s [107/155] Installing ocaml-srpm-macros- 100% | 0.0 B/s | 2.2 KiB | 00m00s [108/155] Installing kernel-srpm-macros 100% | 0.0 B/s | 2.3 KiB | 00m00s [109/155] Installing gnat-srpm-macros-0 100% | 0.0 B/s | 1.3 KiB | 00m00s [110/155] Installing ghc-srpm-macros-0: 100% | 0.0 B/s | 1.0 KiB | 00m00s [111/155] Installing fpc-srpm-macros-0: 100% | 0.0 B/s | 420.0 B | 00m00s [112/155] Installing ansible-srpm-macro 100% | 0.0 B/s | 36.2 KiB | 00m00s [113/155] Installing pkgconf-m4-0:2.3.0 100% | 0.0 B/s | 14.8 KiB | 00m00s [114/155] Installing pkgconf-pkg-config 100% | 1.7 MiB/s | 1.8 KiB | 00m00s [115/155] Installing coreutils-common-0 100% | 294.5 MiB/s | 11.2 MiB | 00m00s [116/155] Installing openssl-libs-1:3.2 100% | 327.8 MiB/s | 7.2 MiB | 00m00s [117/155] Installing coreutils-0:9.5-9. 100% | 452.2 MiB/s | 20.8 MiB | 00m00s >>> Running pre-install scriptlet: ca-certificates-0:2024.2.68_v8.0.302-3.fc41.n >>> Stop pre-install scriptlet: ca-certificates-0:2024.2.68_v8.0.302-3.fc41.noar [118/155] Installing ca-certificates-0: 100% | 2.3 MiB/s | 2.4 MiB | 00m01s >>> Running post-install scriptlet: ca-certificates-0:2024.2.68_v8.0.302-3.fc41. >>> Stop post-install scriptlet: ca-certificates-0:2024.2.68_v8.0.302-3.fc41.noa [119/155] Installing krb5-libs-0:1.21.3 100% | 257.4 MiB/s | 3.3 MiB | 00m00s [120/155] Installing libarchive-0:3.7.4 100% | 238.4 MiB/s | 976.6 KiB | 00m00s [121/155] Installing libtirpc-0:1.3.5-0 100% | 135.0 MiB/s | 276.5 KiB | 00m00s [122/155] Installing gzip-0:1.13-2.fc41 100% | 160.9 MiB/s | 494.4 KiB | 00m00s [123/155] Installing authselect-libs-0: 100% | 132.1 MiB/s | 946.8 KiB | 00m00s [124/155] Installing cracklib-0:2.9.11- 100% | 154.0 MiB/s | 946.3 KiB | 00m00s [125/155] Installing libpwquality-0:1.4 100% | 158.2 MiB/s | 1.1 MiB | 00m00s [126/155] Installing libnsl2-0:2.0.1-2. 100% | 109.0 MiB/s | 223.2 KiB | 00m00s [127/155] Installing pam-0:1.6.1-6.fc42 100% | 367.9 MiB/s | 11.0 MiB | 00m00s [128/155] Installing libssh-0:0.11.1-1. 100% | 212.1 MiB/s | 651.7 KiB | 00m00s [129/155] Installing rpm-sequoia-0:1.7. 100% | 287.1 MiB/s | 2.3 MiB | 00m00s [130/155] Installing rpm-libs-0:4.19.93 100% | 260.2 MiB/s | 799.5 KiB | 00m00s [131/155] Installing rpm-build-libs-0:4 100% | 257.4 MiB/s | 263.6 KiB | 00m00s [132/155] Installing libevent-0:2.1.12- 100% | 380.8 MiB/s | 1.5 MiB | 00m00s [133/155] Installing openldap-0:2.6.8-5 100% | 233.4 MiB/s | 956.1 KiB | 00m00s [134/155] Installing libcurl-0:8.9.1-3. 100% | 279.8 MiB/s | 859.4 KiB | 00m00s [135/155] Installing elfutils-debuginfo 100% | 194.8 MiB/s | 398.9 KiB | 00m00s [136/155] Installing binutils-0:2.43.1- 100% | 347.3 MiB/s | 33.0 MiB | 00m00s >>> Running post-install scriptlet: binutils-0:2.43.1-1.fc42.aarch64 >>> Stop post-install scriptlet: binutils-0:2.43.1-1.fc42.aarch64 [137/155] Installing elfutils-0:0.191-8 100% | 381.1 MiB/s | 5.0 MiB | 00m00s [138/155] Installing gdb-minimal-0:15.1 100% | 329.1 MiB/s | 11.8 MiB | 00m00s [139/155] Installing debugedit-0:5.0-17 100% | 245.1 MiB/s | 502.0 KiB | 00m00s [140/155] Installing curl-0:8.9.1-3.fc4 100% | 69.6 MiB/s | 926.7 KiB | 00m00s >>> Running pre-install scriptlet: rpm-0:4.19.93-1.fc42.aarch64 >>> Stop pre-install scriptlet: rpm-0:4.19.93-1.fc42.aarch64 [141/155] Installing rpm-0:4.19.93-1.fc 100% | 145.7 MiB/s | 3.4 MiB | 00m00s [142/155] Installing efi-srpm-macros-0: 100% | 40.2 MiB/s | 41.2 KiB | 00m00s [143/155] Installing lua-srpm-macros-0: 100% | 0.0 B/s | 1.9 KiB | 00m00s [144/155] Installing zig-srpm-macros-0: 100% | 0.0 B/s | 1.7 KiB | 00m00s [145/155] Installing fonts-srpm-macros- 100% | 55.7 MiB/s | 57.0 KiB | 00m00s [146/155] Installing forge-srpm-macros- 100% | 39.4 MiB/s | 40.4 KiB | 00m00s [147/155] Installing go-srpm-macros-0:3 100% | 60.5 MiB/s | 62.0 KiB | 00m00s [148/155] Installing python-srpm-macros 100% | 50.9 MiB/s | 52.2 KiB | 00m00s [149/155] Installing redhat-rpm-config- 100% | 62.8 MiB/s | 192.9 KiB | 00m00s [150/155] Installing rpm-build-0:4.19.9 100% | 349.3 MiB/s | 1.4 MiB | 00m00s [151/155] Installing pyproject-srpm-mac 100% | 2.4 MiB/s | 2.5 KiB | 00m00s [152/155] Installing util-linux-0:2.40. 100% | 360.7 MiB/s | 17.0 MiB | 00m00s >>> Running post-install scriptlet: util-linux-0:2.40.2-8.fc42.aarch64 >>> Stop post-install scriptlet: util-linux-0:2.40.2-8.fc42.aarch64 [153/155] Installing authselect-0:1.5.0 100% | 102.2 MiB/s | 313.9 KiB | 00m00s [154/155] Installing which-0:2.21-42.fc 100% | 244.5 MiB/s | 250.4 KiB | 00m00s warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead [155/155] Installing info-0:7.1-3.fc41. 100% | 490.4 KiB/s | 614.0 KiB | 00m01s >>> Running post-transaction scriptlet: filesystem-0:3.18-23.fc41.aarch64 >>> Stop post-transaction scriptlet: filesystem-0:3.18-23.fc41.aarch64 >>> Running post-transaction scriptlet: ca-certificates-0:2024.2.68_v8.0.302-3.f >>> Stop post-transaction scriptlet: ca-certificates-0:2024.2.68_v8.0.302-3.fc41 >>> Running post-transaction scriptlet: authselect-libs-0:1.5.0-7.fc41.aarch64 >>> Stop post-transaction scriptlet: authselect-libs-0:1.5.0-7.fc41.aarch64 >>> Running post-transaction scriptlet: rpm-0:4.19.93-1.fc42.aarch64 >>> Stop post-transaction scriptlet: rpm-0:4.19.93-1.fc42.aarch64 >>> Running trigger-install scriptlet: glibc-common-0:2.40-3.fc41.aarch64 >>> Stop trigger-install scriptlet: glibc-common-0:2.40-3.fc41.aarch64 >>> Running trigger-install scriptlet: info-0:7.1-3.fc41.aarch64 >>> Stop trigger-install scriptlet: info-0:7.1-3.fc41.aarch64 Complete! Warning: skipped PGP checks for 152 packages from repository: http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch Finish: installing minimal buildroot with dnf5 Start: creating root cache Finish: creating root cache Finish: chroot init INFO: Installed packages: INFO: add-determinism-0.3.6-1.fc41.aarch64 alternatives-1.30-1.fc41.aarch64 ansible-srpm-macros-1-16.fc41.noarch audit-libs-4.0.2-1.fc41.aarch64 authselect-1.5.0-7.fc41.aarch64 authselect-libs-1.5.0-7.fc41.aarch64 basesystem-11-21.fc41.noarch bash-5.2.32-2.fc42.aarch64 binutils-2.43.1-1.fc42.aarch64 build-reproducibility-srpm-macros-0.3.6-1.fc41.noarch bzip2-1.0.8-19.fc41.aarch64 bzip2-libs-1.0.8-19.fc41.aarch64 ca-certificates-2024.2.68_v8.0.302-3.fc41.noarch coreutils-9.5-9.fc42.aarch64 coreutils-common-9.5-9.fc42.aarch64 cpio-2.15-2.fc41.aarch64 cracklib-2.9.11-6.fc41.aarch64 crypto-policies-20240828-1.git5f66e81.fc42.noarch curl-8.9.1-3.fc42.aarch64 cyrus-sasl-lib-2.1.28-27.fc41.aarch64 debugedit-5.0-17.fc41.aarch64 diffutils-3.10-8.fc41.aarch64 dwz-0.15-7.fc41.aarch64 ed-1.20.2-2.fc41.aarch64 efi-srpm-macros-5-12.fc41.noarch elfutils-0.191-8.fc41.aarch64 elfutils-debuginfod-client-0.191-8.fc41.aarch64 elfutils-default-yama-scope-0.191-8.fc41.noarch elfutils-libelf-0.191-8.fc41.aarch64 elfutils-libs-0.191-8.fc41.aarch64 fedora-gpg-keys-42-0.1.noarch fedora-release-42-0.3.noarch fedora-release-common-42-0.3.noarch fedora-release-identity-basic-42-0.3.noarch fedora-repos-42-0.1.noarch fedora-repos-rawhide-42-0.1.noarch file-5.45-7.fc41.aarch64 file-libs-5.45-7.fc41.aarch64 filesystem-3.18-23.fc41.aarch64 findutils-4.10.0-4.fc41.aarch64 fonts-srpm-macros-2.0.5-17.fc41.noarch forge-srpm-macros-0.3.2-1.fc41.noarch fpc-srpm-macros-1.3-13.fc41.noarch gawk-5.3.0-4.fc41.aarch64 gdb-minimal-15.1-1.fc41.aarch64 gdbm-1.23-7.fc41.aarch64 gdbm-libs-1.23-7.fc41.aarch64 ghc-srpm-macros-1.9.1-2.fc41.noarch glibc-2.40-3.fc41.aarch64 glibc-common-2.40-3.fc41.aarch64 glibc-gconv-extra-2.40-3.fc41.aarch64 glibc-minimal-langpack-2.40-3.fc41.aarch64 gmp-6.3.0-2.fc41.aarch64 gnat-srpm-macros-6-6.fc41.noarch go-srpm-macros-3.6.0-3.fc41.noarch gpg-pubkey-e99d6ad1-64d2612c grep-3.11-9.fc41.aarch64 gzip-1.13-2.fc41.aarch64 info-7.1-3.fc41.aarch64 jansson-2.13.1-10.fc41.aarch64 kernel-srpm-macros-1.0-24.fc41.noarch keyutils-libs-1.6.3-4.fc41.aarch64 krb5-libs-1.21.3-2.fc41.aarch64 libacl-2.3.2-2.fc41.aarch64 libarchive-3.7.4-3.fc41.aarch64 libattr-2.5.2-4.fc41.aarch64 libblkid-2.40.2-8.fc42.aarch64 libbrotli-1.1.0-5.fc41.aarch64 libcap-2.70-4.fc41.aarch64 libcap-ng-0.8.5-3.fc41.aarch64 libcom_err-1.47.1-3.fc41.aarch64 libcurl-8.9.1-3.fc42.aarch64 libeconf-0.6.2-3.fc41.aarch64 libevent-2.1.12-14.fc41.aarch64 libfdisk-2.40.2-8.fc42.aarch64 libffi-3.4.6-3.fc42.aarch64 libgcc-14.2.1-1.fc42.aarch64 libgomp-14.2.1-1.fc42.aarch64 libidn2-2.3.7-2.fc41.aarch64 libmount-2.40.2-8.fc42.aarch64 libnghttp2-1.63.0-1.fc42.aarch64 libnsl2-2.0.1-2.fc41.aarch64 libpkgconf-2.3.0-1.fc42.aarch64 libpsl-0.21.5-4.fc41.aarch64 libpwquality-1.4.5-11.fc41.aarch64 libselinux-3.7-5.fc41.aarch64 libsemanage-3.7-2.fc41.aarch64 libsepol-3.7-2.fc41.aarch64 libsmartcols-2.40.2-8.fc42.aarch64 libssh-0.11.1-1.fc42.aarch64 libssh-config-0.11.1-1.fc42.noarch libstdc++-14.2.1-1.fc42.aarch64 libtasn1-4.19.0-9.fc41.aarch64 libtirpc-1.3.5-0.fc41.aarch64 libtool-ltdl-2.4.7-12.fc41.aarch64 libunistring-1.1-8.fc41.aarch64 libuuid-2.40.2-8.fc42.aarch64 libverto-0.3.2-9.fc41.aarch64 libxcrypt-4.4.36-7.fc41.aarch64 libxml2-2.12.8-2.fc41.aarch64 libzstd-1.5.6-2.fc41.aarch64 lua-libs-5.4.6-6.fc41.aarch64 lua-srpm-macros-1-14.fc41.noarch lz4-libs-1.10.0-1.fc41.aarch64 mpfr-4.2.1-5.fc41.aarch64 ncurses-base-6.5-2.20240629.fc41.noarch ncurses-libs-6.5-2.20240629.fc41.aarch64 ocaml-srpm-macros-10-3.fc41.noarch openblas-srpm-macros-2-18.fc41.noarch openldap-2.6.8-5.fc41.aarch64 openssl-libs-3.2.2-5.fc41.aarch64 p11-kit-0.25.5-3.fc41.aarch64 p11-kit-trust-0.25.5-3.fc41.aarch64 package-notes-srpm-macros-0.5-12.fc41.noarch pam-1.6.1-6.fc42.aarch64 pam-libs-1.6.1-6.fc42.aarch64 patch-2.7.6-25.fc41.aarch64 pcre2-10.44-1.fc41.1.aarch64 pcre2-syntax-10.44-1.fc41.1.noarch perl-srpm-macros-1-56.fc41.noarch pkgconf-2.3.0-1.fc42.aarch64 pkgconf-m4-2.3.0-1.fc42.noarch pkgconf-pkg-config-2.3.0-1.fc42.aarch64 popt-1.19-7.fc41.aarch64 publicsuffix-list-dafsa-20240107-4.fc41.noarch pyproject-srpm-macros-1.14.0-1.fc41.noarch python-srpm-macros-3.13-3.fc41.noarch qt5-srpm-macros-5.15.14-3.fc41.noarch qt6-srpm-macros-6.7.2-3.fc41.noarch readline-8.2-11.fc42.aarch64 redhat-rpm-config-294-1.fc42.noarch rpm-4.19.93-1.fc42.aarch64 rpm-build-4.19.93-1.fc42.aarch64 rpm-build-libs-4.19.93-1.fc42.aarch64 rpm-libs-4.19.93-1.fc42.aarch64 rpm-sequoia-1.7.0-2.fc41.aarch64 rust-srpm-macros-26.3-3.fc42.noarch sed-4.9-3.fc41.aarch64 setup-2.15.0-5.fc41.noarch shadow-utils-4.15.1-9.fc41.aarch64 sqlite-libs-3.46.1-1.fc41.aarch64 systemd-libs-256.5-1.fc42.aarch64 tar-1.35-4.fc41.aarch64 unzip-6.0-64.fc41.aarch64 util-linux-2.40.2-8.fc42.aarch64 util-linux-core-2.40.2-8.fc42.aarch64 which-2.21-42.fc41.aarch64 xxhash-libs-0.8.2-3.fc41.aarch64 xz-5.6.2-2.fc41.aarch64 xz-libs-5.6.2-2.fc41.aarch64 zig-srpm-macros-1-3.fc41.noarch zip-3.0-41.fc41.aarch64 zlib-ng-compat-2.1.7-2.fc41.aarch64 zstd-1.5.6-2.fc41.aarch64 Start: buildsrpm Start: rpmbuild -bs Building target platforms: aarch64 Building for target aarch64 setting SOURCE_DATE_EPOCH=1725408000 Wrote: /builddir/build/SRPMS/python-ase-3.23.0-4.fc42.src.rpm Finish: rpmbuild -bs cp: preserving permissions for ‘/var/lib/copr-rpmbuild/results/chroot_scan/var/lib/mock/fedora-41-aarch64-1725472932.180433/root/var/log’: No such file or directory INFO: chroot_scan: 1 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-41-aarch64-1725472932.180433/root/var/log/dnf5.log Finish: buildsrpm INFO: Done(/var/lib/copr-rpmbuild/workspace/workdir-6lq8266u/python-ase/python-ase.spec) Config(child) 0 minutes 24 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot INFO: Start(/var/lib/copr-rpmbuild/results/python-ase-3.23.0-4.fc42.src.rpm) Config(fedora-41-aarch64) Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-41-aarch64-bootstrap-1725472932.180433/root. INFO: reusing tmpfs at /var/lib/mock/fedora-41-aarch64-bootstrap-1725472932.180433/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled package manager cache Start(bootstrap): cleaning package manager metadata Finish(bootstrap): cleaning package manager metadata Finish(bootstrap): chroot init Start: chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-41-aarch64-1725472932.180433/root. INFO: calling preinit hooks INFO: enabled root cache Start: unpacking root cache Finish: unpacking root cache INFO: enabled package manager cache Start: cleaning package manager metadata Finish: cleaning package manager metadata INFO: enabled HW Info plugin INFO: Buildroot is handled by package management downloaded with a bootstrap image: rpm-4.19.92-6.fc41.aarch64 rpm-sequoia-1.7.0-2.fc41.aarch64 dnf5-5.2.5.0-2.fc41.aarch64 dnf5-plugins-5.2.5.0-2.fc41.aarch64 Finish: chroot init Start: build phase for python-ase-3.23.0-4.fc42.src.rpm Start: build setup for python-ase-3.23.0-4.fc42.src.rpm Building target platforms: aarch64 Building for target aarch64 setting SOURCE_DATE_EPOCH=1725408000 Wrote: /builddir/build/SRPMS/python-ase-3.23.0-4.fc42.src.rpm Updating and loading repositories: Copr repository 100% | 109.4 KiB/s | 1.5 KiB | 00m00s Additional repo http_kojipkgs_fedorapr 100% | 79.8 KiB/s | 3.8 KiB | 00m00s updates 100% | 174.1 KiB/s | 14.1 KiB | 00m00s fedora 100% | 48.9 KiB/s | 12.8 KiB | 00m00s Repositories loaded. Package Arch Version Repository Size Installing: desktop-file-utils aarch64 0.27-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 638.4 KiB gettext aarch64 0.22.5-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.2 MiB python3-devel aarch64 3.13.0~rc1-3.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.8 MiB python3-matplotlib aarch64 3.9.1-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 21.8 MiB python3-numpy aarch64 1:1.26.4-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41.2 MiB python3-pytest noarch 8.3.1-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 20.9 MiB python3-pytest-mock noarch 3.14.0-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 117.0 KiB python3-scipy aarch64 1.11.3-15.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 71.6 MiB python3-setuptools noarch 69.2.0-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 7.2 MiB python3-tkinter aarch64 3.13.0~rc1-3.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.1 MiB Installing dependencies: abattis-cantarell-vf-fonts noarch 0.301-13.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 192.7 KiB cairo aarch64 1.18.0-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.9 MiB default-fonts-core-sans noarch 4.1-3.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 11.9 KiB dejavu-sans-fonts noarch 2.37-24.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 5.5 MiB emacs-filesystem noarch 1:30.0-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 0.0 B expat aarch64 2.6.2-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 536.9 KiB flexiblas aarch64 3.4.4-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 48.5 KiB flexiblas-netlib aarch64 3.4.4-3.fc41 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http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 118.3 KiB python3-urllib3 noarch 1.26.19-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.0 MiB tcl aarch64 1:8.6.14-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 4.5 MiB tk aarch64 1:8.6.14-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 3.9 MiB tzdata noarch 2024a-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.7 MiB xml-common noarch 0.6.3-65.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 78.4 KiB Transaction Summary: Installing: 98 packages Total size of inbound packages is 77 MiB. 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MiB/s | 24.9 KiB | 00m00s [91/98] xml-common-0:0.6.3-65.fc41.noar 100% | 6.1 MiB/s | 31.2 KiB | 00m00s [92/98] abattis-cantarell-vf-fonts-0:0. 100% | 23.5 MiB/s | 120.2 KiB | 00m00s [93/98] google-noto-sans-vf-fonts-0:202 100% | 72.5 MiB/s | 593.9 KiB | 00m00s [94/98] google-noto-fonts-common-0:2024 100% | 4.3 MiB/s | 17.8 KiB | 00m00s [95/98] openblas-0:0.3.26-5.fc41.aarch6 100% | 7.6 MiB/s | 38.7 KiB | 00m00s [96/98] nettle-0:3.10-3.fc41.aarch64 100% | 71.3 MiB/s | 437.9 KiB | 00m00s [97/98] openblas-openmp-0:0.3.26-5.fc41 100% | 61.0 MiB/s | 3.8 MiB | 00m00s [98/98] python3-charset-normalizer-0:3. 100% | 93.0 KiB/s | 99.3 KiB | 00m01s -------------------------------------------------------------------------------- [98/98] Total 100% | 52.3 MiB/s | 76.8 MiB | 00m01s Running transaction [ 1/100] Verify package files 100% | 355.0 B/s | 98.0 B | 00m00s [ 2/100] Prepare transaction 100% | 924.0 B/s | 98.0 B | 00m00s [ 3/100] Installing fonts-filesystem-1 100% | 769.5 KiB/s | 788.0 B | 00m00s [ 4/100] Installing python-rpm-macros- 100% | 22.3 MiB/s | 22.8 KiB | 00m00s [ 5/100] Installing libgfortran-0:14.2 100% | 380.4 MiB/s | 1.5 MiB | 00m00s [ 6/100] Installing python3-rpm-macros 100% | 0.0 B/s | 6.7 KiB | 00m00s [ 7/100] Installing python3-matplotlib 100% | 329.7 MiB/s | 7.9 MiB | 00m00s [ 8/100] Installing python3-matplotlib 100% | 148.2 MiB/s | 758.7 KiB | 00m00s [ 9/100] Installing libwebp-0:1.4.0-4. 100% | 309.7 MiB/s | 1.2 MiB | 00m00s [ 10/100] Installing libjpeg-turbo-0:3. 100% | 258.5 MiB/s | 794.2 KiB | 00m00s [ 11/100] Installing libpng-2:1.6.40-4. 100% | 163.6 MiB/s | 335.0 KiB | 00m00s [ 12/100] Installing libtextstyle-0:0.2 100% | 258.0 MiB/s | 264.2 KiB | 00m00s [ 13/100] Installing gettext-libs-0:0.2 100% | 225.9 MiB/s | 2.0 MiB | 00m00s [ 14/100] Installing tzdata-0:2024a-9.f 100% | 38.8 MiB/s | 1.9 MiB | 00m00s [ 15/100] Installing tcl-1:8.6.14-2.fc4 100% | 238.4 MiB/s | 4.5 MiB | 00m00s [ 16/100] Installing pyproject-rpm-macr 100% | 105.1 MiB/s | 107.7 KiB | 00m00s [ 17/100] Installing dejavu-sans-fonts- 100% | 367.2 MiB/s | 5.5 MiB | 00m00s [ 18/100] Installing abattis-cantarell- 100% | 189.9 MiB/s | 194.4 KiB | 00m00s [ 19/100] Installing nettle-0:3.10-3.fc 100% | 234.3 MiB/s | 959.8 KiB | 00m00s [ 20/100] Installing gnutls-0:3.8.7-2.f 100% | 305.8 MiB/s | 3.4 MiB | 00m00s [ 21/100] Installing glib2-0:2.82.0-1.f 100% | 338.5 MiB/s | 16.6 MiB | 00m00s [ 22/100] Installing openblas-0:0.3.26- 100% | 95.5 MiB/s | 97.8 KiB | 00m00s [ 23/100] Installing openblas-openmp-0: 100% | 442.1 MiB/s | 19.5 MiB | 00m00s [ 24/100] Installing flexiblas-0:3.4.4- 100% | 48.5 MiB/s | 49.7 KiB | 00m00s [ 25/100] Installing flexiblas-openblas 100% | 191.7 MiB/s | 196.3 KiB | 00m00s [ 26/100] Installing flexiblas-netlib-0 100% | 339.2 MiB/s | 9.8 MiB | 00m00s [ 27/100] Installing google-noto-fonts- 100% | 0.0 B/s | 18.3 KiB | 00m00s [ 28/100] Installing google-noto-sans-v 100% | 249.8 MiB/s | 1.2 MiB | 00m00s [ 29/100] Installing default-fonts-core 100% | 2.2 MiB/s | 18.2 KiB | 00m00s >>> Running pre-install scriptlet: xml-common-0:0.6.3-65.fc41.noarch >>> Stop pre-install scriptlet: xml-common-0:0.6.3-65.fc41.noarch [ 30/100] Installing xml-common-0:0.6.3 100% | 39.6 MiB/s | 81.1 KiB | 00m00s [ 31/100] Installing gettext-envsubst-0 100% | 230.8 MiB/s | 236.3 KiB | 00m00s [ 32/100] Installing gettext-runtime-0: 100% | 130.6 MiB/s | 802.6 KiB | 00m00s [ 33/100] Installing graphite2-0:1.3.14 100% | 243.2 MiB/s | 498.0 KiB | 00m00s [ 34/100] Installing harfbuzz-0:9.0.0-3 100% | 255.9 MiB/s | 2.8 MiB | 00m00s [ 35/100] Installing freetype-0:2.13.2- 100% | 230.7 MiB/s | 944.7 KiB | 00m00s [ 36/100] Installing fontconfig-0:2.15. 100% | 2.3 MiB/s | 2.4 MiB | 00m01s >>> Running post-install scriptlet: fontconfig-0:2.15.0-8.fc41.aarch64 >>> Stop post-install scriptlet: fontconfig-0:2.15.0-8.fc41.aarch64 [ 37/100] Installing fribidi-0:1.0.15-2 100% | 221.0 MiB/s | 678.9 KiB | 00m00s [ 38/100] Installing libraqm-0:0.8.0-8. 100% | 193.2 MiB/s | 197.8 KiB | 00m00s [ 39/100] Installing liblerc-0:4.0.0-7. 100% | 298.8 MiB/s | 612.0 KiB | 00m00s [ 40/100] Installing jbigkit-libs-0:2.1 100% | 214.7 MiB/s | 439.7 KiB | 00m00s [ 41/100] Installing libtiff-0:4.6.0-6. 100% | 277.5 MiB/s | 852.5 KiB | 00m00s [ 42/100] Installing libXau-0:1.0.11-7. 100% | 238.7 MiB/s | 244.5 KiB | 00m00s [ 43/100] Installing libxcb-0:1.17.0-2. 100% | 420.4 MiB/s | 5.0 MiB | 00m00s [ 44/100] Installing libxslt-0:1.1.42-2 100% | 283.3 MiB/s | 870.3 KiB | 00m00s [ 45/100] Installing openjpeg-0:2.5.2-3 100% | 263.5 MiB/s | 539.7 KiB | 00m00s [ 46/100] Installing libimagequant-0:4. 100% | 217.7 MiB/s | 668.7 KiB | 00m00s [ 47/100] Installing lcms2-0:2.16-4.fc4 100% | 237.6 MiB/s | 486.5 KiB | 00m00s [ 48/100] Installing pixman-0:0.43.4-2. 100% | 234.2 MiB/s | 719.5 KiB | 00m00s [ 49/100] Installing libX11-common-0:1. 100% | 98.9 MiB/s | 1.2 MiB | 00m00s [ 50/100] Installing libX11-0:1.8.10-2. 100% | 268.6 MiB/s | 1.3 MiB | 00m00s [ 51/100] Installing libXrender-0:0.9.1 100% | 194.8 MiB/s | 199.4 KiB | 00m00s [ 52/100] Installing libXft-0:2.3.8-7.f 100% | 36.0 MiB/s | 258.0 KiB | 00m00s >>> Running pre-install scriptlet: tk-1:8.6.14-2.fc41.aarch64 >>> Stop pre-install scriptlet: tk-1:8.6.14-2.fc41.aarch64 [ 53/100] Installing tk-1:8.6.14-2.fc41 100% | 195.2 MiB/s | 3.9 MiB | 00m00s [ 54/100] Installing libXext-0:1.3.6-2. 100% | 206.3 MiB/s | 211.2 KiB | 00m00s [ 55/100] Installing cairo-0:1.18.0-4.f 100% | 272.5 MiB/s | 1.9 MiB | 00m00s [ 56/100] Installing emacs-filesystem-1 100% | 0.0 B/s | 544.0 B | 00m00s [ 57/100] Installing python-pip-wheel-0 100% | 620.8 MiB/s | 1.2 MiB | 00m00s [ 58/100] Installing mpdecimal-0:2.5.1- 100% | 322.3 MiB/s | 330.0 KiB | 00m00s [ 59/100] Installing libb2-0:0.98.1-12. 100% | 198.6 MiB/s | 203.3 KiB | 00m00s [ 60/100] Installing expat-0:2.6.2-2.fc 100% | 105.3 MiB/s | 539.0 KiB | 00m00s [ 61/100] Installing python3-libs-0:3.1 100% | 289.5 MiB/s | 50.1 MiB | 00m00s [ 62/100] Installing python3-0:3.13.0~r 100% | 52.1 MiB/s | 213.6 KiB | 00m00s [ 63/100] Installing python3-numpy-1:1. 100% | 305.5 MiB/s | 41.6 MiB | 00m00s [ 64/100] Installing python3-packaging- 100% | 105.8 MiB/s | 433.2 KiB | 00m00s [ 65/100] Installing python3-tkinter-0: 100% | 264.0 MiB/s | 2.1 MiB | 00m00s [ 66/100] Installing python3-six-0:1.16 100% | 117.9 MiB/s | 120.7 KiB | 00m00s [ 67/100] Installing python3-idna-0:3.8 100% | 196.2 MiB/s | 602.7 KiB | 00m00s [ 68/100] Installing python3-urllib3-0: 100% | 143.2 MiB/s | 1.0 MiB | 00m00s [ 69/100] Installing python3-dateutil-1 100% | 174.4 MiB/s | 892.9 KiB | 00m00s [ 70/100] Installing python3-rpm-genera 100% | 81.0 MiB/s | 82.9 KiB | 00m00s [ 71/100] Installing python3-devel-0:3. 100% | 139.3 MiB/s | 1.8 MiB | 00m00s [ 72/100] Installing python3-numpy-f2py 100% | 157.5 MiB/s | 2.8 MiB | 00m00s [ 73/100] Installing python3-contourpy- 100% | 146.9 MiB/s | 902.5 KiB | 00m00s [ 74/100] Installing python3-setuptools 100% | 183.3 MiB/s | 7.3 MiB | 00m00s [ 75/100] Installing python3-iniconfig- 100% | 23.0 MiB/s | 23.6 KiB | 00m00s [ 76/100] Installing python3-pluggy-0:1 100% | 48.7 MiB/s | 199.4 KiB | 00m00s [ 77/100] Installing python3-pytest-0:8 100% | 339.6 MiB/s | 21.1 MiB | 00m00s [ 78/100] Installing python3-platformdi 100% | 85.5 MiB/s | 175.0 KiB | 00m00s [ 79/100] Installing python3-cairo-0:1. 100% | 191.6 MiB/s | 588.6 KiB | 00m00s [ 80/100] Installing python3-cycler-0:0 100% | 38.9 MiB/s | 39.8 KiB | 00m00s [ 81/100] Installing python3-kiwisolver 100% | 143.2 MiB/s | 293.3 KiB | 00m00s [ 82/100] Installing python3-pyparsing- 100% | 247.2 MiB/s | 1.0 MiB | 00m00s [ 83/100] Installing python3-brotli-0:1 100% | 223.3 MiB/s | 914.6 KiB | 00m00s [ 84/100] Installing python3-lxml-0:5.3 100% | 265.4 MiB/s | 5.3 MiB | 00m00s [ 85/100] Installing python3-charset-no 100% | 105.7 MiB/s | 324.7 KiB | 00m00s [ 86/100] Installing python3-requests-0 100% | 121.6 MiB/s | 498.0 KiB | 00m00s [ 87/100] Installing python3-pooch-0:1. 100% | 78.2 MiB/s | 640.5 KiB | 00m00s [ 88/100] Installing python3-scipy-0:1. 100% | 322.6 MiB/s | 72.0 MiB | 00m00s [ 89/100] Installing python3-olefile-0: 100% | 111.9 MiB/s | 343.6 KiB | 00m00s [ 90/100] Installing python3-pillow-0:1 100% | 244.2 MiB/s | 4.6 MiB | 00m00s [ 91/100] Installing python3-pillow-tk- 100% | 244.3 MiB/s | 250.2 KiB | 00m00s [ 92/100] Installing python3-appdirs-0: 100% | 69.2 MiB/s | 70.9 KiB | 00m00s [ 93/100] Installing python3-fs-0:2.4.1 100% | 134.2 MiB/s | 1.3 MiB | 00m00s [ 94/100] Installing python3-fonttools- 100% | 263.0 MiB/s | 18.9 MiB | 00m00s [ 95/100] Installing libqhull_r-1:8.0.2 100% | 285.3 MiB/s | 584.4 KiB | 00m00s [ 96/100] Installing python3-matplotlib 100% | 90.0 MiB/s | 368.7 KiB | 00m00s [ 97/100] Installing python3-matplotlib 100% | 255.9 MiB/s | 22.0 MiB | 00m00s [ 98/100] Installing python3-pytest-moc 100% | 59.5 MiB/s | 121.9 KiB | 00m00s [ 99/100] Installing desktop-file-utils 100% | 209.0 MiB/s | 642.1 KiB | 00m00s warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.execute() instead [100/100] Installing gettext-0:0.22.5-6 100% | 52.0 MiB/s | 8.2 MiB | 00m00s >>> Running post-transaction scriptlet: fontconfig-0:2.15.0-8.fc41.aarch64 >>> Stop post-transaction scriptlet: fontconfig-0:2.15.0-8.fc41.aarch64 >>> Running trigger-install scriptlet: glibc-common-0:2.40-3.fc41.aarch64 >>> Stop trigger-install scriptlet: glibc-common-0:2.40-3.fc41.aarch64 >>> Running trigger-install scriptlet: info-0:7.1-3.fc41.aarch64 >>> Stop trigger-install scriptlet: info-0:7.1-3.fc41.aarch64 >>> Running trigger-install scriptlet: glib2-0:2.82.0-1.fc42.aarch64 >>> Stop trigger-install scriptlet: glib2-0:2.82.0-1.fc42.aarch64 >>> Running trigger-install scriptlet: fontconfig-0:2.15.0-8.fc41.aarch64 >>> Stop trigger-install scriptlet: fontconfig-0:2.15.0-8.fc41.aarch64 Complete! Warning: skipped PGP checks for 98 packages from repositories: copr_base, http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch Finish: build setup for python-ase-3.23.0-4.fc42.src.rpm Start: rpmbuild python-ase-3.23.0-4.fc42.src.rpm Building target platforms: aarch64 Building for target aarch64 setting SOURCE_DATE_EPOCH=1725408000 Executing(%mkbuilddir): /bin/sh -e /var/tmp/rpm-tmp.2PcYgm + umask 022 + cd /builddir/build/BUILD/python-ase-3.23.0-build + test -d /builddir/build/BUILD/python-ase-3.23.0-build + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w /builddir/build/BUILD/python-ase-3.23.0-build + /usr/bin/rm -rf /builddir/build/BUILD/python-ase-3.23.0-build + /usr/bin/mkdir -p /builddir/build/BUILD/python-ase-3.23.0-build + /usr/bin/mkdir -p /builddir/build/BUILD/python-ase-3.23.0-build/SPECPARTS + RPM_EC=0 ++ jobs -p + exit 0 Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.83aDNB + umask 022 + cd /builddir/build/BUILD/python-ase-3.23.0-build + cd /builddir/build/BUILD/python-ase-3.23.0-build + rm -rf ase-3.23.0 + /usr/lib/rpm/rpmuncompress -x /builddir/build/SOURCES/ase-3.23.0.tar.gz + STATUS=0 + '[' 0 -ne 0 ']' + cd ase-3.23.0 + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w . + rm -f ase/test/fio/test_espresso.py + cp -p doc/static/ase256.png ase.png + cp -p doc/ase-gui.desktop ase-gui.desktop + rm -rf doc + find . -name '*.py' + xargs sed -i '1s|^#!python|#!/usr/bin/python3|' + RPM_EC=0 ++ jobs -p + exit 0 Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.25Ox47 + umask 022 + cd /builddir/build/BUILD/python-ase-3.23.0-build + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd ase-3.23.0 + /usr/bin/python3 setup.py build running build running build_py creating build creating build/lib creating build/lib/ase copying ase/__init__.py -> build/lib/ase copying ase/__main__.py -> build/lib/ase copying ase/atom.py -> build/lib/ase copying ase/atoms.py -> build/lib/ase copying ase/autoneb.py -> build/lib/ase copying ase/cell.py -> build/lib/ase copying ase/codes.py -> build/lib/ase copying ase/config.py -> build/lib/ase copying ase/constraints.py -> build/lib/ase copying ase/dependencies.py -> build/lib/ase copying ase/dimer.py -> build/lib/ase copying ase/dyneb.py -> build/lib/ase copying ase/eos.py -> build/lib/ase copying ase/filters.py -> build/lib/ase copying ase/formula.py -> build/lib/ase copying ase/neb.py -> build/lib/ase copying ase/neighborlist.py -> build/lib/ase copying ase/nomad.py -> build/lib/ase copying ase/outputs.py -> build/lib/ase copying ase/parallel.py -> build/lib/ase copying ase/phasediagram.py -> build/lib/ase copying ase/phonons.py -> build/lib/ase copying ase/quaternions.py -> build/lib/ase copying ase/stress.py -> build/lib/ase copying ase/symbols.py -> build/lib/ase copying ase/thermochemistry.py -> build/lib/ase copying ase/units.py -> build/lib/ase creating build/lib/ase/visualize copying ase/visualize/__init__.py -> build/lib/ase/visualize copying ase/visualize/mlab.py -> build/lib/ase/visualize copying ase/visualize/ngl.py -> build/lib/ase/visualize copying ase/visualize/paraview_script.py -> build/lib/ase/visualize copying ase/visualize/plot.py -> build/lib/ase/visualize copying ase/visualize/sage.py -> build/lib/ase/visualize copying ase/visualize/viewers.py -> build/lib/ase/visualize copying ase/visualize/x3d.py -> build/lib/ase/visualize creating build/lib/ase/vibrations copying ase/vibrations/__init__.py -> build/lib/ase/vibrations copying ase/vibrations/albrecht.py -> build/lib/ase/vibrations copying ase/vibrations/data.py -> build/lib/ase/vibrations copying ase/vibrations/franck_condon.py -> build/lib/ase/vibrations copying ase/vibrations/infrared.py -> build/lib/ase/vibrations copying ase/vibrations/pickle2json.py -> build/lib/ase/vibrations copying ase/vibrations/placzek.py -> build/lib/ase/vibrations copying ase/vibrations/raman.py -> build/lib/ase/vibrations copying ase/vibrations/resonant_raman.py -> build/lib/ase/vibrations copying ase/vibrations/vibrations.py -> build/lib/ase/vibrations creating build/lib/ase/utils copying ase/utils/__init__.py -> build/lib/ase/utils copying ase/utils/abc.py -> build/lib/ase/utils copying ase/utils/arraywrapper.py -> build/lib/ase/utils copying ase/utils/build_web_page.py -> build/lib/ase/utils copying ase/utils/cext.py -> build/lib/ase/utils copying ase/utils/checkimports.py -> build/lib/ase/utils copying ase/utils/cube.py -> build/lib/ase/utils copying ase/utils/deltacodesdft.py -> build/lib/ase/utils copying ase/utils/ff.py -> build/lib/ase/utils copying ase/utils/filecache.py -> build/lib/ase/utils copying ase/utils/forcecurve.py -> build/lib/ase/utils copying ase/utils/linesearch.py -> build/lib/ase/utils copying ase/utils/linesearcharmijo.py -> build/lib/ase/utils copying ase/utils/newrelease.py -> build/lib/ase/utils copying ase/utils/parsemath.py -> build/lib/ase/utils copying ase/utils/plotting.py -> build/lib/ase/utils copying ase/utils/plugins.py -> build/lib/ase/utils copying ase/utils/ptable.py -> build/lib/ase/utils copying ase/utils/sphinx.py -> build/lib/ase/utils copying ase/utils/structure_comparator.py -> build/lib/ase/utils copying ase/utils/timing.py -> build/lib/ase/utils copying ase/utils/xrdebye.py -> build/lib/ase/utils creating build/lib/ase/transport copying ase/transport/__init__.py -> build/lib/ase/transport copying ase/transport/calculators.py -> build/lib/ase/transport copying ase/transport/greenfunction.py -> build/lib/ase/transport copying ase/transport/selfenergy.py -> build/lib/ase/transport copying ase/transport/stm.py -> build/lib/ase/transport copying ase/transport/tools.py -> build/lib/ase/transport creating build/lib/ase/test copying ase/test/__init__.py -> build/lib/ase/test copying ase/test/conftest.py -> build/lib/ase/test copying ase/test/factories.py -> build/lib/ase/test copying ase/test/test_bader.py -> build/lib/ase/test copying ase/test/test_bandpath_kpts_axis.py -> build/lib/ase/test copying ase/test/test_basin.py -> build/lib/ase/test copying ase/test/test_calc_outputs_big.py -> build/lib/ase/test copying ase/test/test_calc_properties.py -> build/lib/ase/test copying ase/test/test_calculator_equal.py -> build/lib/ase/test copying ase/test/test_calculator_label.py -> build/lib/ase/test copying ase/test/test_checkpoint.py -> build/lib/ase/test copying ase/test/test_cluster.py -> build/lib/ase/test copying ase/test/test_cutoffs.py -> build/lib/ase/test copying ase/test/test_dependency_list.py -> build/lib/ase/test copying ase/test/test_diffusion_coefficient.py -> build/lib/ase/test copying ase/test/test_dimer.py -> build/lib/ase/test copying ase/test/test_dimer_method.py -> build/lib/ase/test copying ase/test/test_distmom.py -> build/lib/ase/test copying ase/test/test_doctests.py -> build/lib/ase/test copying ase/test/test_dos.py -> build/lib/ase/test copying ase/test/test_eos.py -> build/lib/ase/test copying ase/test/test_example.py -> build/lib/ase/test copying ase/test/test_external_viewer.py -> build/lib/ase/test copying ase/test/test_filecache.py -> build/lib/ase/test copying ase/test/test_forcecurve.py -> build/lib/ase/test copying ase/test/test_formula.py -> build/lib/ase/test copying ase/test/test_grid_slice.py -> build/lib/ase/test copying ase/test/test_gromacs.py -> build/lib/ase/test copying ase/test/test_hcp.py -> build/lib/ase/test copying ase/test/test_imports.py -> build/lib/ase/test copying ase/test/test_isotopes.py -> build/lib/ase/test copying ase/test/test_issue276.py -> build/lib/ase/test copying ase/test/test_kpts.py -> build/lib/ase/test copying ase/test/test_kpts2kpts.py -> build/lib/ase/test copying ase/test/test_lattice_lindep.py -> build/lib/ase/test copying ase/test/test_linesearch_maxstep.py -> build/lib/ase/test copying ase/test/test_lock.py -> build/lib/ase/test copying ase/test/test_loggingcalc.py -> build/lib/ase/test copying ase/test/test_makebandpath.py -> build/lib/ase/test copying ase/test/test_matplotlib_plot.py -> build/lib/ase/test copying ase/test/test_minimum_image_convention.py -> build/lib/ase/test copying ase/test/test_mixingcalc.py -> build/lib/ase/test copying ase/test/test_mpi.py -> build/lib/ase/test copying ase/test/test_noncollinear.py -> build/lib/ase/test copying ase/test/test_nwchem_writer.py -> build/lib/ase/test copying ase/test/test_parsemath.py -> build/lib/ase/test copying ase/test/test_pathlib_support.py -> build/lib/ase/test copying ase/test/test_phasediagram.py -> build/lib/ase/test copying ase/test/test_phonons.py -> build/lib/ase/test copying ase/test/test_potential_energies.py -> build/lib/ase/test copying ase/test/test_pourbaix.py -> build/lib/ase/test copying ase/test/test_properties.py -> build/lib/ase/test copying ase/test/test_ptable.py -> build/lib/ase/test copying ase/test/test_pubchem.py -> build/lib/ase/test copying ase/test/test_quaternions.py -> build/lib/ase/test copying ase/test/test_root_surf.py -> build/lib/ase/test copying ase/test/test_s22.py -> build/lib/ase/test copying ase/test/test_singlepoint_dft_calc.py -> build/lib/ase/test copying ase/test/test_singlepointcalc.py -> build/lib/ase/test copying ase/test/test_springcalc.py -> build/lib/ase/test copying ase/test/test_stm.py -> build/lib/ase/test copying ase/test/test_stress.py -> build/lib/ase/test copying ase/test/test_structure_comparator.py -> build/lib/ase/test copying ase/test/test_symbols.py -> build/lib/ase/test copying ase/test/test_thermochemistry.py -> build/lib/ase/test copying ase/test/test_things.py -> build/lib/ase/test copying ase/test/test_timing.py -> build/lib/ase/test copying ase/test/test_units.py -> build/lib/ase/test copying ase/test/test_util.py -> build/lib/ase/test copying ase/test/test_versionnumber.py -> build/lib/ase/test copying ase/test/test_x3d.py -> build/lib/ase/test copying ase/test/test_xrdebye.py -> build/lib/ase/test copying ase/test/test_xwopen.py -> build/lib/ase/test copying ase/test/test_zmatrix.py -> build/lib/ase/test copying ase/test/testsuite.py -> build/lib/ase/test copying ase/test/utils.py -> build/lib/ase/test creating build/lib/ase/spectrum copying ase/spectrum/__init__.py -> build/lib/ase/spectrum copying ase/spectrum/band_structure.py -> build/lib/ase/spectrum copying ase/spectrum/doscollection.py -> build/lib/ase/spectrum copying ase/spectrum/dosdata.py -> build/lib/ase/spectrum creating build/lib/ase/spacegroup copying ase/spacegroup/__init__.py -> build/lib/ase/spacegroup copying ase/spacegroup/crystal_data.py -> build/lib/ase/spacegroup copying ase/spacegroup/spacegroup.py -> build/lib/ase/spacegroup copying ase/spacegroup/symmetrize.py -> build/lib/ase/spacegroup copying ase/spacegroup/utils.py -> build/lib/ase/spacegroup copying ase/spacegroup/xtal.py -> build/lib/ase/spacegroup creating build/lib/ase/optimize copying ase/optimize/__init__.py -> build/lib/ase/optimize copying ase/optimize/basin.py -> build/lib/ase/optimize copying ase/optimize/bfgs.py -> build/lib/ase/optimize copying ase/optimize/bfgslinesearch.py -> build/lib/ase/optimize copying ase/optimize/cellawarebfgs.py -> build/lib/ase/optimize copying ase/optimize/climbfixinternals.py -> build/lib/ase/optimize copying ase/optimize/fire.py -> build/lib/ase/optimize copying ase/optimize/fire2.py -> build/lib/ase/optimize copying ase/optimize/lbfgs.py -> build/lib/ase/optimize copying ase/optimize/mdmin.py -> build/lib/ase/optimize copying ase/optimize/minimahopping.py -> build/lib/ase/optimize copying ase/optimize/ode.py -> build/lib/ase/optimize copying ase/optimize/oldqn.py -> build/lib/ase/optimize copying ase/optimize/optimize.py -> build/lib/ase/optimize copying ase/optimize/sciopt.py -> build/lib/ase/optimize creating build/lib/ase/mep copying ase/mep/__init__.py -> build/lib/ase/mep copying ase/mep/autoneb.py -> build/lib/ase/mep copying ase/mep/dimer.py -> build/lib/ase/mep copying ase/mep/dyneb.py -> build/lib/ase/mep copying ase/mep/neb.py -> build/lib/ase/mep creating build/lib/ase/md copying ase/md/__init__.py -> build/lib/ase/md copying ase/md/analysis.py -> build/lib/ase/md copying ase/md/andersen.py -> build/lib/ase/md copying ase/md/contour_exploration.py -> build/lib/ase/md copying ase/md/fix.py -> build/lib/ase/md copying ase/md/langevin.py -> build/lib/ase/md copying ase/md/logger.py -> build/lib/ase/md copying ase/md/md.py -> build/lib/ase/md copying ase/md/npt.py -> build/lib/ase/md copying ase/md/nptberendsen.py -> build/lib/ase/md copying ase/md/nvtberendsen.py -> build/lib/ase/md copying ase/md/switch_langevin.py -> build/lib/ase/md copying ase/md/velocitydistribution.py -> build/lib/ase/md copying ase/md/verlet.py -> build/lib/ase/md creating build/lib/ase/lattice copying ase/lattice/__init__.py -> build/lib/ase/lattice copying ase/lattice/bravais.py -> build/lib/ase/lattice copying ase/lattice/compounds.py -> build/lib/ase/lattice copying ase/lattice/cubic.py -> build/lib/ase/lattice copying ase/lattice/hexagonal.py -> build/lib/ase/lattice copying ase/lattice/monoclinic.py -> build/lib/ase/lattice copying ase/lattice/orthorhombic.py -> build/lib/ase/lattice copying ase/lattice/tetragonal.py -> build/lib/ase/lattice copying ase/lattice/triclinic.py -> build/lib/ase/lattice creating build/lib/ase/io copying ase/io/__init__.py -> build/lib/ase/io copying ase/io/abinit.py -> build/lib/ase/io copying ase/io/acemolecule.py -> build/lib/ase/io copying ase/io/aff.py -> build/lib/ase/io copying ase/io/aims.py -> build/lib/ase/io copying ase/io/animation.py -> build/lib/ase/io copying ase/io/bader.py -> build/lib/ase/io copying ase/io/bundlemanipulate.py -> build/lib/ase/io copying ase/io/bundletrajectory.py -> build/lib/ase/io copying ase/io/bytes.py -> build/lib/ase/io copying ase/io/cfg.py -> build/lib/ase/io copying ase/io/cif.py -> build/lib/ase/io copying ase/io/cif_unicode.py -> build/lib/ase/io copying ase/io/cjson.py -> build/lib/ase/io copying ase/io/cmdft.py -> build/lib/ase/io copying ase/io/cp2k.py -> build/lib/ase/io copying ase/io/crystal.py -> build/lib/ase/io copying ase/io/cube.py -> build/lib/ase/io copying ase/io/dacapo.py -> build/lib/ase/io copying ase/io/db.py -> build/lib/ase/io copying ase/io/dftb.py -> build/lib/ase/io copying ase/io/dlp4.py -> build/lib/ase/io copying ase/io/dmol.py -> build/lib/ase/io copying ase/io/elk.py -> build/lib/ase/io copying ase/io/eon.py -> build/lib/ase/io copying ase/io/eps.py -> build/lib/ase/io copying ase/io/espresso.py -> build/lib/ase/io copying ase/io/exciting.py -> build/lib/ase/io copying ase/io/extxyz.py -> build/lib/ase/io copying ase/io/findsym.py -> build/lib/ase/io copying ase/io/formats.py -> build/lib/ase/io copying ase/io/gamess_us.py -> build/lib/ase/io copying ase/io/gaussian.py -> build/lib/ase/io copying ase/io/gen.py -> build/lib/ase/io copying ase/io/gpaw_out.py -> build/lib/ase/io copying ase/io/gpumd.py -> build/lib/ase/io copying ase/io/gpw.py -> build/lib/ase/io copying ase/io/gromacs.py -> build/lib/ase/io copying ase/io/gromos.py -> build/lib/ase/io copying ase/io/jsonio.py -> build/lib/ase/io copying ase/io/jsv.py -> build/lib/ase/io copying ase/io/lammpsdata.py -> build/lib/ase/io copying ase/io/lammpsrun.py -> build/lib/ase/io copying ase/io/magres.py -> build/lib/ase/io copying ase/io/mol.py -> build/lib/ase/io copying ase/io/mustem.py -> build/lib/ase/io copying ase/io/netcdftrajectory.py -> build/lib/ase/io copying ase/io/nomad_json.py -> build/lib/ase/io copying ase/io/onetep.py -> build/lib/ase/io copying ase/io/opls.py -> build/lib/ase/io copying ase/io/orca.py -> build/lib/ase/io copying ase/io/pickletrajectory.py -> build/lib/ase/io copying ase/io/png.py -> build/lib/ase/io copying ase/io/pov.py -> build/lib/ase/io copying ase/io/prismatic.py -> build/lib/ase/io copying ase/io/proteindatabank.py -> build/lib/ase/io copying ase/io/py.py -> build/lib/ase/io copying ase/io/qbox.py -> build/lib/ase/io copying ase/io/res.py -> build/lib/ase/io copying ase/io/rmc6f.py -> build/lib/ase/io copying ase/io/sdf.py -> build/lib/ase/io copying ase/io/siesta.py -> build/lib/ase/io copying ase/io/siesta_input.py -> build/lib/ase/io copying ase/io/siesta_output.py -> build/lib/ase/io copying ase/io/sys.py -> build/lib/ase/io copying ase/io/trajectory.py -> build/lib/ase/io copying ase/io/turbomole.py -> build/lib/ase/io copying ase/io/ulm.py -> build/lib/ase/io copying ase/io/utils.py -> build/lib/ase/io copying ase/io/v_sim.py -> build/lib/ase/io copying ase/io/vasp.py -> build/lib/ase/io copying ase/io/vtkxml.py -> build/lib/ase/io copying ase/io/wannier90.py -> build/lib/ase/io copying ase/io/wien2k.py -> build/lib/ase/io copying ase/io/x3d.py -> build/lib/ase/io copying ase/io/xsd.py -> build/lib/ase/io copying ase/io/xsf.py -> build/lib/ase/io copying ase/io/xtd.py -> build/lib/ase/io copying ase/io/xyz.py -> build/lib/ase/io copying ase/io/zmatrix.py -> build/lib/ase/io creating build/lib/ase/gui copying ase/gui/__init__.py -> build/lib/ase/gui copying ase/gui/add.py -> build/lib/ase/gui copying ase/gui/ag.py -> build/lib/ase/gui copying ase/gui/celleditor.py -> build/lib/ase/gui copying ase/gui/clipboard.py -> build/lib/ase/gui copying ase/gui/colors.py -> build/lib/ase/gui copying ase/gui/constraints.py -> build/lib/ase/gui copying ase/gui/defaults.py -> build/lib/ase/gui copying ase/gui/graphs.py -> build/lib/ase/gui copying ase/gui/gui.py -> build/lib/ase/gui copying ase/gui/i18n.py -> build/lib/ase/gui copying ase/gui/images.py -> build/lib/ase/gui copying ase/gui/modify.py -> build/lib/ase/gui copying ase/gui/movie.py -> build/lib/ase/gui copying ase/gui/nanoparticle.py -> build/lib/ase/gui copying ase/gui/nanotube.py -> build/lib/ase/gui copying ase/gui/pipe.py -> build/lib/ase/gui copying ase/gui/quickinfo.py -> build/lib/ase/gui copying ase/gui/render.py -> build/lib/ase/gui copying ase/gui/repeat.py -> build/lib/ase/gui copying ase/gui/rotate.py -> build/lib/ase/gui copying ase/gui/save.py -> build/lib/ase/gui copying ase/gui/settings.py -> build/lib/ase/gui copying ase/gui/status.py -> build/lib/ase/gui copying ase/gui/surfaceslab.py -> build/lib/ase/gui copying ase/gui/ui.py -> build/lib/ase/gui copying ase/gui/utils.py -> build/lib/ase/gui copying ase/gui/view.py -> build/lib/ase/gui copying ase/gui/widgets.py -> build/lib/ase/gui creating build/lib/ase/geometry copying ase/geometry/__init__.py -> build/lib/ase/geometry copying ase/geometry/analysis.py -> build/lib/ase/geometry copying ase/geometry/bravais_type_engine.py -> build/lib/ase/geometry copying ase/geometry/cell.py -> build/lib/ase/geometry copying ase/geometry/distance.py -> build/lib/ase/geometry copying ase/geometry/geometry.py -> build/lib/ase/geometry copying ase/geometry/minkowski_reduction.py -> build/lib/ase/geometry copying ase/geometry/rdf.py -> build/lib/ase/geometry creating build/lib/ase/ga copying ase/ga/__init__.py -> build/lib/ase/ga copying ase/ga/bulk_crossovers.py -> build/lib/ase/ga copying ase/ga/bulk_mutations.py -> build/lib/ase/ga copying ase/ga/bulk_startgenerator.py -> build/lib/ase/ga copying ase/ga/bulk_utilities.py -> build/lib/ase/ga copying ase/ga/convergence.py -> build/lib/ase/ga copying ase/ga/cutandsplicepairing.py -> build/lib/ase/ga copying ase/ga/data.py -> build/lib/ase/ga copying ase/ga/element_crossovers.py -> build/lib/ase/ga copying ase/ga/element_mutations.py -> build/lib/ase/ga copying ase/ga/multiprocessingrun.py -> build/lib/ase/ga copying ase/ga/offspring_creator.py -> build/lib/ase/ga copying ase/ga/ofp_comparator.py -> build/lib/ase/ga copying ase/ga/parallellocalrun.py -> build/lib/ase/ga copying ase/ga/particle_comparator.py -> build/lib/ase/ga copying ase/ga/particle_crossovers.py -> build/lib/ase/ga copying ase/ga/particle_mutations.py -> build/lib/ase/ga copying ase/ga/pbs_queue_run.py -> build/lib/ase/ga copying ase/ga/population.py -> build/lib/ase/ga copying ase/ga/relax_attaches.py -> build/lib/ase/ga copying ase/ga/slab_operators.py -> build/lib/ase/ga copying ase/ga/soft_mutation.py -> build/lib/ase/ga copying ase/ga/standard_comparators.py -> build/lib/ase/ga copying ase/ga/standardmutations.py -> build/lib/ase/ga copying ase/ga/startgenerator.py -> build/lib/ase/ga copying ase/ga/utilities.py -> build/lib/ase/ga creating build/lib/ase/dft copying ase/dft/__init__.py -> build/lib/ase/dft copying ase/dft/band_structure.py -> build/lib/ase/dft copying ase/dft/bandgap.py -> build/lib/ase/dft copying ase/dft/bee.py -> build/lib/ase/dft copying ase/dft/bz.py -> build/lib/ase/dft copying ase/dft/dos.py -> build/lib/ase/dft copying ase/dft/kpoints.py -> build/lib/ase/dft copying ase/dft/pars_beefvdw.py -> build/lib/ase/dft copying ase/dft/pars_mbeef.py -> build/lib/ase/dft copying ase/dft/pars_mbeefvdw.py -> build/lib/ase/dft copying ase/dft/stm.py -> build/lib/ase/dft copying ase/dft/wannier.py -> build/lib/ase/dft copying ase/dft/wannierstate.py -> build/lib/ase/dft creating build/lib/ase/db copying ase/db/__init__.py -> build/lib/ase/db copying ase/db/app.py -> build/lib/ase/db copying ase/db/cli.py -> build/lib/ase/db copying ase/db/convert.py -> build/lib/ase/db copying ase/db/core.py -> build/lib/ase/db copying ase/db/jsondb.py -> build/lib/ase/db copying ase/db/mysql.py -> build/lib/ase/db copying ase/db/postgresql.py -> build/lib/ase/db copying ase/db/project.py -> build/lib/ase/db copying ase/db/row.py -> build/lib/ase/db copying ase/db/sqlite.py -> build/lib/ase/db copying ase/db/table.py -> build/lib/ase/db copying ase/db/web.py -> build/lib/ase/db creating build/lib/ase/data copying ase/data/__init__.py -> build/lib/ase/data copying ase/data/cccbdb_ip.py -> build/lib/ase/data copying ase/data/cohesive_energies.py -> build/lib/ase/data copying ase/data/colors.py -> build/lib/ase/data copying ase/data/dbh24.py -> build/lib/ase/data copying ase/data/extra_molecules.py -> build/lib/ase/data copying ase/data/g2.py -> build/lib/ase/data copying ase/data/g2_1.py -> build/lib/ase/data copying ase/data/g2_2.py -> build/lib/ase/data copying ase/data/isotopes.py -> build/lib/ase/data copying ase/data/pubchem.py -> build/lib/ase/data copying ase/data/s22.py -> build/lib/ase/data copying ase/data/vdw.py -> build/lib/ase/data copying ase/data/vdw_alvarez.py -> build/lib/ase/data creating build/lib/ase/collections copying ase/collections/__init__.py -> build/lib/ase/collections copying ase/collections/collection.py -> build/lib/ase/collections copying ase/collections/create.py -> build/lib/ase/collections creating build/lib/ase/cluster copying ase/cluster/__init__.py -> build/lib/ase/cluster copying ase/cluster/base.py -> build/lib/ase/cluster copying ase/cluster/cluster.py -> build/lib/ase/cluster copying ase/cluster/compounds.py -> build/lib/ase/cluster copying ase/cluster/cubic.py -> build/lib/ase/cluster copying ase/cluster/decahedron.py -> build/lib/ase/cluster copying ase/cluster/factory.py -> build/lib/ase/cluster copying ase/cluster/hexagonal.py -> build/lib/ase/cluster copying ase/cluster/icosahedron.py -> build/lib/ase/cluster copying ase/cluster/octahedron.py -> build/lib/ase/cluster copying ase/cluster/util.py -> build/lib/ase/cluster copying ase/cluster/wulff.py -> build/lib/ase/cluster creating build/lib/ase/cli copying ase/cli/__init__.py -> build/lib/ase/cli copying ase/cli/band_structure.py -> build/lib/ase/cli copying ase/cli/build.py -> build/lib/ase/cli copying ase/cli/complete.py -> build/lib/ase/cli copying ase/cli/completion.py -> build/lib/ase/cli copying ase/cli/convert.py -> build/lib/ase/cli copying ase/cli/db.py -> build/lib/ase/cli copying ase/cli/diff.py -> build/lib/ase/cli copying ase/cli/dimensionality.py -> build/lib/ase/cli copying ase/cli/exec.py -> build/lib/ase/cli copying ase/cli/find.py -> build/lib/ase/cli copying ase/cli/info.py -> build/lib/ase/cli copying ase/cli/main.py -> build/lib/ase/cli copying ase/cli/nebplot.py -> build/lib/ase/cli copying ase/cli/nomad.py -> build/lib/ase/cli copying ase/cli/nomadget.py -> build/lib/ase/cli copying ase/cli/reciprocal.py -> build/lib/ase/cli copying ase/cli/run.py -> build/lib/ase/cli copying ase/cli/template.py -> build/lib/ase/cli copying ase/cli/ulm.py -> build/lib/ase/cli creating build/lib/ase/calculators copying ase/calculators/__init__.py -> build/lib/ase/calculators copying ase/calculators/abc.py -> build/lib/ase/calculators copying ase/calculators/abinit.py -> build/lib/ase/calculators copying ase/calculators/acemolecule.py -> build/lib/ase/calculators copying ase/calculators/acn.py -> build/lib/ase/calculators copying ase/calculators/aims.py -> build/lib/ase/calculators copying ase/calculators/amber.py -> build/lib/ase/calculators copying ase/calculators/bond_polarizability.py -> build/lib/ase/calculators copying ase/calculators/calculator.py -> build/lib/ase/calculators copying ase/calculators/castep.py -> build/lib/ase/calculators copying ase/calculators/checkpoint.py -> build/lib/ase/calculators copying ase/calculators/combine_mm.py -> build/lib/ase/calculators copying ase/calculators/counterions.py -> build/lib/ase/calculators copying ase/calculators/cp2k.py -> build/lib/ase/calculators copying ase/calculators/crystal.py -> build/lib/ase/calculators copying ase/calculators/demonnano.py -> build/lib/ase/calculators copying ase/calculators/dftb.py -> build/lib/ase/calculators copying ase/calculators/dftd3.py -> build/lib/ase/calculators copying ase/calculators/dmol.py -> build/lib/ase/calculators copying ase/calculators/eam.py -> build/lib/ase/calculators copying ase/calculators/elk.py -> build/lib/ase/calculators copying ase/calculators/emt.py -> build/lib/ase/calculators copying ase/calculators/espresso.py -> build/lib/ase/calculators copying ase/calculators/excitation_list.py -> build/lib/ase/calculators copying ase/calculators/ff.py -> build/lib/ase/calculators copying ase/calculators/fleur.py -> build/lib/ase/calculators copying ase/calculators/gamess_us.py -> build/lib/ase/calculators copying ase/calculators/gaussian.py -> build/lib/ase/calculators copying ase/calculators/genericfileio.py -> build/lib/ase/calculators copying ase/calculators/gromacs.py -> build/lib/ase/calculators copying ase/calculators/gulp.py -> build/lib/ase/calculators copying ase/calculators/h2morse.py -> build/lib/ase/calculators copying ase/calculators/harmonic.py -> build/lib/ase/calculators copying ase/calculators/idealgas.py -> build/lib/ase/calculators copying ase/calculators/lammpslib.py -> build/lib/ase/calculators copying ase/calculators/lammpsrun.py -> build/lib/ase/calculators copying ase/calculators/lj.py -> build/lib/ase/calculators copying ase/calculators/loggingcalc.py -> build/lib/ase/calculators copying ase/calculators/mixing.py -> build/lib/ase/calculators copying ase/calculators/mopac.py -> build/lib/ase/calculators copying ase/calculators/morse.py -> build/lib/ase/calculators copying ase/calculators/names.py -> build/lib/ase/calculators copying ase/calculators/nwchem.py -> build/lib/ase/calculators copying ase/calculators/octopus.py -> build/lib/ase/calculators copying ase/calculators/onetep.py -> build/lib/ase/calculators copying ase/calculators/orca.py -> build/lib/ase/calculators copying ase/calculators/plumed.py -> build/lib/ase/calculators copying ase/calculators/polarizability.py -> build/lib/ase/calculators copying ase/calculators/psi4.py -> build/lib/ase/calculators copying ase/calculators/qchem.py -> build/lib/ase/calculators copying ase/calculators/qmmm.py -> build/lib/ase/calculators copying ase/calculators/singlepoint.py -> build/lib/ase/calculators copying ase/calculators/socketio.py -> build/lib/ase/calculators copying ase/calculators/subprocesscalculator.py -> build/lib/ase/calculators copying ase/calculators/test.py -> build/lib/ase/calculators copying ase/calculators/tip3p.py -> build/lib/ase/calculators copying ase/calculators/tip4p.py -> build/lib/ase/calculators copying ase/calculators/vdwcorrection.py -> build/lib/ase/calculators creating build/lib/ase/build copying ase/build/__init__.py -> build/lib/ase/build copying ase/build/attach.py -> build/lib/ase/build copying ase/build/bulk.py -> build/lib/ase/build copying ase/build/connected.py -> build/lib/ase/build copying ase/build/general_surface.py -> build/lib/ase/build copying ase/build/molecule.py -> build/lib/ase/build copying ase/build/niggli.py -> build/lib/ase/build copying ase/build/ribbon.py -> build/lib/ase/build copying ase/build/root.py -> build/lib/ase/build copying ase/build/rotate.py -> build/lib/ase/build copying ase/build/supercells.py -> build/lib/ase/build copying ase/build/surface.py -> build/lib/ase/build copying ase/build/surfaces_with_termination.py -> build/lib/ase/build copying ase/build/tools.py -> build/lib/ase/build copying ase/build/tube.py -> build/lib/ase/build creating build/lib/ase/test/vibrations copying ase/test/vibrations/__init__.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_albrecht.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_bond_polarizability_raman.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_combine.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_folding.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_franck_condon.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_pickle2json.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_placzek.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_profeta_albrecht.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_vib.py -> build/lib/ase/test/vibrations copying ase/test/vibrations/test_vibrations_example.py -> build/lib/ase/test/vibrations creating build/lib/ase/test/transport copying ase/test/transport/__init__.py -> build/lib/ase/test/transport copying ase/test/transport/test_transport_calculator.py -> build/lib/ase/test/transport creating build/lib/ase/test/standardization copying ase/test/standardization/__init__.py -> build/lib/ase/test/standardization copying ase/test/standardization/test_properties.py -> build/lib/ase/test/standardization creating build/lib/ase/test/spectrum copying ase/test/spectrum/__init__.py -> build/lib/ase/test/spectrum copying ase/test/spectrum/test_doscollection.py -> build/lib/ase/test/spectrum copying ase/test/spectrum/test_dosdata.py -> build/lib/ase/test/spectrum creating build/lib/ase/test/spacegroup copying ase/test/spacegroup/test_minerals.py -> build/lib/ase/test/spacegroup copying ase/test/spacegroup/test_space_group_data.py -> build/lib/ase/test/spacegroup copying ase/test/spacegroup/test_spacegroup.py -> build/lib/ase/test/spacegroup copying ase/test/spacegroup/test_spacegroup_crystal.py -> build/lib/ase/test/spacegroup copying ase/test/spacegroup/test_spacegroup_utils.py -> build/lib/ase/test/spacegroup creating build/lib/ase/test/precon copying ase/test/precon/__init__.py -> build/lib/ase/test/precon copying ase/test/precon/test_amin.py -> build/lib/ase/test/precon copying ase/test/precon/test_ff_and_precon_c60.py -> build/lib/ase/test/precon copying ase/test/precon/test_lbfgs.py -> build/lib/ase/test/precon copying ase/test/precon/test_precon_assembly.py -> build/lib/ase/test/precon copying ase/test/precon/test_smallcell.py -> build/lib/ase/test/precon copying ase/test/precon/test_unitcellfilter.py -> build/lib/ase/test/precon creating build/lib/ase/test/optimize copying ase/test/optimize/__init__.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_bad_restart.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_cellawarebfgs.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_climb_fix_internals.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_fire.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_fire2.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_maxstep.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_minimahop.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_nsteps.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_optimize_stepwise.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_optimizer_restart.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_optimizers.py -> build/lib/ase/test/optimize copying ase/test/optimize/test_replay.py -> build/lib/ase/test/optimize creating build/lib/ase/test/neighbor copying ase/test/neighbor/__init__.py -> build/lib/ase/test/neighbor copying ase/test/neighbor/test_neighbor.py -> build/lib/ase/test/neighbor copying ase/test/neighbor/test_neighbor_initialization.py -> build/lib/ase/test/neighbor copying ase/test/neighbor/test_neighbor_kernel.py -> build/lib/ase/test/neighbor creating build/lib/ase/test/neb copying ase/test/neb/__init__.py -> build/lib/ase/test/neb copying ase/test/neb/test_COCu111.py -> build/lib/ase/test/neb copying ase/test/neb/test_COCu111_2.py -> build/lib/ase/test/neb copying ase/test/neb/test_autoneb.py -> build/lib/ase/test/neb copying ase/test/neb/test_dynamic_neb.py -> build/lib/ase/test/neb copying ase/test/neb/test_idpp.py -> build/lib/ase/test/neb copying ase/test/neb/test_interpolate_images.py -> build/lib/ase/test/neb copying ase/test/neb/test_neb_tr.py -> build/lib/ase/test/neb copying ase/test/neb/test_precon_neb.py -> build/lib/ase/test/neb copying ase/test/neb/test_shared_calculator_neb.py -> build/lib/ase/test/neb creating build/lib/ase/test/md copying ase/test/md/__init__.py -> build/lib/ase/test/md copying ase/test/md/test_CO2linear_Au111_langevin.py -> build/lib/ase/test/md copying ase/test/md/test_ce_curvature.py -> build/lib/ase/test/md copying ase/test/md/test_ce_logging.py -> build/lib/ase/test/md copying ase/test/md/test_ce_potentiostat.py -> build/lib/ase/test/md copying ase/test/md/test_fixrotation.py -> build/lib/ase/test/md copying ase/test/md/test_idealgas.py -> build/lib/ase/test/md copying ase/test/md/test_langevin_asapcompat.py -> build/lib/ase/test/md copying ase/test/md/test_langevin_com.py -> build/lib/ase/test/md copying ase/test/md/test_langevin_switching.py -> build/lib/ase/test/md copying ase/test/md/test_maxwellboltzmann.py -> build/lib/ase/test/md copying ase/test/md/test_md.py -> build/lib/ase/test/md copying ase/test/md/test_md_logger.py -> build/lib/ase/test/md copying ase/test/md/test_md_logger_interval.py -> build/lib/ase/test/md copying ase/test/md/test_nvt_npt.py -> build/lib/ase/test/md copying ase/test/md/test_phonon_md_init.py -> build/lib/ase/test/md copying ase/test/md/test_velocity_distribution.py -> build/lib/ase/test/md copying ase/test/md/test_verlet_thermostats_asap.py -> build/lib/ase/test/md creating build/lib/ase/test/lammpsdata copying ase/test/lammpsdata/__init__.py -> build/lib/ase/test/lammpsdata copying ase/test/lammpsdata/comparison.py -> build/lib/ase/test/lammpsdata copying ase/test/lammpsdata/conftest.py -> build/lib/ase/test/lammpsdata copying ase/test/lammpsdata/parse_lammps_data_file.py -> build/lib/ase/test/lammpsdata copying ase/test/lammpsdata/test_lammpsdata_read.py -> build/lib/ase/test/lammpsdata copying ase/test/lammpsdata/test_lammpsdata_write.py -> build/lib/ase/test/lammpsdata copying ase/test/lammpsdata/test_read_connectivity.py -> build/lib/ase/test/lammpsdata copying ase/test/lammpsdata/test_write_and_read.py -> build/lib/ase/test/lammpsdata creating build/lib/ase/test/gui copying ase/test/gui/__init__.py -> build/lib/ase/test/gui copying ase/test/gui/test_run.py -> build/lib/ase/test/gui creating build/lib/ase/test/geometry copying ase/test/geometry/__init__.py -> build/lib/ase/test/geometry copying ase/test/geometry/test_analysis.py -> build/lib/ase/test/geometry copying ase/test/geometry/test_dimensionality.py -> build/lib/ase/test/geometry copying ase/test/geometry/test_distance.py -> build/lib/ase/test/geometry copying ase/test/geometry/test_geometry.py -> build/lib/ase/test/geometry copying ase/test/geometry/test_geometry_derivatives.py -> build/lib/ase/test/geometry copying ase/test/geometry/test_geometry_rdf.py -> build/lib/ase/test/geometry creating build/lib/ase/test/ga copying ase/test/ga/__init__.py -> build/lib/ase/test/ga copying ase/test/ga/test_add_candidates.py -> build/lib/ase/test/ga copying ase/test/ga/test_basic_example_main_run.py -> build/lib/ase/test/ga copying ase/test/ga/test_bulk_operators.py -> build/lib/ase/test/ga copying ase/test/ga/test_chain_operators.py -> build/lib/ase/test/ga copying ase/test/ga/test_create_database.py -> build/lib/ase/test/ga copying ase/test/ga/test_cutandsplicepairing.py -> build/lib/ase/test/ga copying ase/test/ga/test_database_logic.py -> build/lib/ase/test/ga copying ase/test/ga/test_element_operators.py -> build/lib/ase/test/ga copying ase/test/ga/test_film_operators.py -> build/lib/ase/test/ga copying ase/test/ga/test_mutations.py -> build/lib/ase/test/ga copying ase/test/ga/test_particle_comparators.py -> build/lib/ase/test/ga copying ase/test/ga/test_particle_mutations.py -> build/lib/ase/test/ga copying ase/test/ga/test_particle_operators.py -> build/lib/ase/test/ga copying ase/test/ga/test_slab_operators.py -> build/lib/ase/test/ga copying ase/test/ga/test_standardcomparator.py -> build/lib/ase/test/ga creating build/lib/ase/test/forcefields copying ase/test/forcefields/__init__.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_acn.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_aic.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_combine_mm.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_combine_mm2.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_counterions.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_forceqmmm.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_qmmm.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_qmmm_acn.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_rattle.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_rattle_linear.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_tip4p.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_tipnp.py -> build/lib/ase/test/forcefields copying ase/test/forcefields/test_utils_ff_vdw.py -> build/lib/ase/test/forcefields creating build/lib/ase/test/fio copying ase/test/fio/__init__.py -> build/lib/ase/test/fio copying ase/test/fio/conftest.py -> build/lib/ase/test/fio copying ase/test/fio/test_abinit.py -> build/lib/ase/test/fio copying ase/test/fio/test_ace.py -> build/lib/ase/test/fio copying ase/test/fio/test_animate.py -> build/lib/ase/test/fio copying ase/test/fio/test_atoms_bytes.py -> build/lib/ase/test/fio copying ase/test/fio/test_castep.py -> build/lib/ase/test/fio copying ase/test/fio/test_cfg.py -> build/lib/ase/test/fio copying ase/test/fio/test_cif.py -> build/lib/ase/test/fio copying ase/test/fio/test_cifblock.py -> build/lib/ase/test/fio copying ase/test/fio/test_cjson.py -> build/lib/ase/test/fio copying ase/test/fio/test_compression.py -> build/lib/ase/test/fio copying ase/test/fio/test_cube.py -> build/lib/ase/test/fio copying ase/test/fio/test_dftb.py -> build/lib/ase/test/fio copying ase/test/fio/test_dlp.py -> build/lib/ase/test/fio copying ase/test/fio/test_dmol.py -> build/lib/ase/test/fio copying ase/test/fio/test_elk.py -> build/lib/ase/test/fio copying ase/test/fio/test_eon_multi_image_read.py -> build/lib/ase/test/fio copying ase/test/fio/test_eon_readwrite.py -> build/lib/ase/test/fio copying ase/test/fio/test_espresso_ph.py -> build/lib/ase/test/fio copying ase/test/fio/test_external_io_formats.py -> build/lib/ase/test/fio copying ase/test/fio/test_extxyz.py -> build/lib/ase/test/fio copying ase/test/fio/test_fileobj.py -> build/lib/ase/test/fio copying ase/test/fio/test_formats.py -> build/lib/ase/test/fio copying ase/test/fio/test_gaussian.py -> build/lib/ase/test/fio copying ase/test/fio/test_gaussian_gjf_input.py -> build/lib/ase/test/fio copying ase/test/fio/test_gaussian_out.py -> build/lib/ase/test/fio copying ase/test/fio/test_gen.py -> build/lib/ase/test/fio copying ase/test/fio/test_gpaw.py -> build/lib/ase/test/fio copying ase/test/fio/test_gpumd.py -> build/lib/ase/test/fio copying ase/test/fio/test_info.py -> build/lib/ase/test/fio copying ase/test/fio/test_ioformats.py -> build/lib/ase/test/fio copying ase/test/fio/test_iread_path.py -> build/lib/ase/test/fio copying ase/test/fio/test_json_arrays.py -> build/lib/ase/test/fio copying ase/test/fio/test_jsonio.py -> build/lib/ase/test/fio copying ase/test/fio/test_jsonio_atoms.py -> build/lib/ase/test/fio copying ase/test/fio/test_lammpsdump.py -> build/lib/ase/test/fio copying ase/test/fio/test_magmom.py -> build/lib/ase/test/fio copying ase/test/fio/test_magres.py -> build/lib/ase/test/fio copying ase/test/fio/test_match_magic.py -> build/lib/ase/test/fio copying ase/test/fio/test_mustem.py -> build/lib/ase/test/fio copying ase/test/fio/test_netcdftrajectory.py -> build/lib/ase/test/fio copying ase/test/fio/test_nomad.py -> build/lib/ase/test/fio copying ase/test/fio/test_nwchem.py -> build/lib/ase/test/fio copying ase/test/fio/test_octopus.py -> build/lib/ase/test/fio copying ase/test/fio/test_oi.py -> build/lib/ase/test/fio copying ase/test/fio/test_oldtraj.py -> build/lib/ase/test/fio copying ase/test/fio/test_onetep.py -> build/lib/ase/test/fio copying ase/test/fio/test_openmx.py -> build/lib/ase/test/fio copying ase/test/fio/test_opls.py -> build/lib/ase/test/fio copying ase/test/fio/test_orca.py -> build/lib/ase/test/fio copying ase/test/fio/test_parallel.py -> build/lib/ase/test/fio copying ase/test/fio/test_pdb_cell_io.py -> build/lib/ase/test/fio copying ase/test/fio/test_pdb_extra.py -> build/lib/ase/test/fio copying ase/test/fio/test_pickle_bundle_trajectory.py -> build/lib/ase/test/fio copying ase/test/fio/test_povray.py -> build/lib/ase/test/fio copying ase/test/fio/test_prismatic.py -> build/lib/ase/test/fio copying ase/test/fio/test_proteindatabank.py -> build/lib/ase/test/fio copying ase/test/fio/test_pycodcif_read.py -> build/lib/ase/test/fio copying ase/test/fio/test_qbox.py -> build/lib/ase/test/fio copying ase/test/fio/test_readwrite_errors.py -> build/lib/ase/test/fio copying ase/test/fio/test_res.py -> build/lib/ase/test/fio copying ase/test/fio/test_rmc6f.py -> build/lib/ase/test/fio copying ase/test/fio/test_sdf.py -> build/lib/ase/test/fio copying ase/test/fio/test_siesta.py -> build/lib/ase/test/fio copying ase/test/fio/test_traj_bytesio.py -> build/lib/ase/test/fio copying ase/test/fio/test_trajectory.py -> build/lib/ase/test/fio copying ase/test/fio/test_trajectory_heterogeneous.py -> build/lib/ase/test/fio copying ase/test/fio/test_turbomole.py -> build/lib/ase/test/fio copying ase/test/fio/test_ulm.py -> build/lib/ase/test/fio copying ase/test/fio/test_ulm_dummy.py -> build/lib/ase/test/fio copying ase/test/fio/test_v_sim.py -> build/lib/ase/test/fio copying ase/test/fio/test_vasp_structure.py -> build/lib/ase/test/fio copying ase/test/fio/test_wout.py -> build/lib/ase/test/fio copying ase/test/fio/test_xsd_bond.py -> build/lib/ase/test/fio copying ase/test/fio/test_xsf_spec.py -> build/lib/ase/test/fio copying ase/test/fio/test_xyz.py -> build/lib/ase/test/fio creating build/lib/ase/test/filter copying ase/test/filter/test_cellfilter.py -> build/lib/ase/test/filter copying ase/test/filter/test_filter.py -> build/lib/ase/test/filter copying ase/test/filter/test_strain.py -> build/lib/ase/test/filter copying ase/test/filter/test_strain_emt.py -> build/lib/ase/test/filter creating build/lib/ase/test/emt copying ase/test/emt/__init__.py -> build/lib/ase/test/emt copying ase/test/emt/test_emt.py -> build/lib/ase/test/emt copying ase/test/emt/test_emt1.py -> build/lib/ase/test/emt copying ase/test/emt/test_emt2.py -> build/lib/ase/test/emt copying ase/test/emt/test_emt_h3o2m.py -> build/lib/ase/test/emt copying ase/test/emt/test_emt_stress.py -> build/lib/ase/test/emt creating build/lib/ase/test/dft copying ase/test/dft/__init__.py -> build/lib/ase/test/dft copying ase/test/dft/test_bandgap.py -> build/lib/ase/test/dft copying ase/test/dft/test_bee.py -> build/lib/ase/test/dft copying ase/test/dft/test_bz.py -> build/lib/ase/test/dft copying ase/test/dft/test_dos.py -> build/lib/ase/test/dft copying ase/test/dft/test_hex.py -> build/lib/ase/test/dft copying ase/test/dft/test_interpolate.py -> build/lib/ase/test/dft copying ase/test/dft/test_kpt_density_monkhorst_pack.py -> build/lib/ase/test/dft copying ase/test/dft/test_kpts_size_offsets.py -> build/lib/ase/test/dft copying ase/test/dft/test_min_distance_monkhorst_pack.py -> build/lib/ase/test/dft copying ase/test/dft/test_monoclinic.py -> build/lib/ase/test/dft creating build/lib/ase/test/db copying ase/test/db/__init__.py -> build/lib/ase/test/db copying ase/test/db/conftest.py -> build/lib/ase/test/db copying ase/test/db/test_cli.py -> build/lib/ase/test/db copying ase/test/db/test_db.py -> build/lib/ase/test/db copying ase/test/db/test_db2.py -> build/lib/ase/test/db copying ase/test/db/test_db_web.py -> build/lib/ase/test/db copying ase/test/db/test_jsondb.py -> build/lib/ase/test/db copying ase/test/db/test_metadata.py -> build/lib/ase/test/db copying ase/test/db/test_mysql.py -> build/lib/ase/test/db copying ase/test/db/test_o2b2o.py -> build/lib/ase/test/db copying ase/test/db/test_row.py -> build/lib/ase/test/db copying ase/test/db/test_sql_db_ext_tables.py -> build/lib/ase/test/db copying ase/test/db/test_sqlite.py -> build/lib/ase/test/db copying ase/test/db/test_table.py -> build/lib/ase/test/db copying ase/test/db/test_update.py -> build/lib/ase/test/db creating build/lib/ase/test/constraints copying ase/test/constraints/__init__.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_CO2linear_Au111.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_external_force.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fix_bond_length_mic.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fix_symmetry.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixatoms.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixbondlength_CO2_Au111.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixbonds.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixcartesian.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixcom.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixedline_fixedplane.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixedmode.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixinternals.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixscaled.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_fixsubsetcom.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_getindices.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_hookean.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_hookean_pbc.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_mirror.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_negativeindex.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_parameteric_constr.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_repeat_FixAtoms.py -> build/lib/ase/test/constraints copying ase/test/constraints/test_setpos.py -> build/lib/ase/test/constraints creating build/lib/ase/test/cli copying ase/test/cli/__init__.py -> build/lib/ase/test/cli copying ase/test/cli/test_ag.py -> build/lib/ase/test/cli copying ase/test/cli/test_bandstructure.py -> build/lib/ase/test/cli copying ase/test/cli/test_bzplot.py -> build/lib/ase/test/cli copying ase/test/cli/test_complete.py -> build/lib/ase/test/cli copying ase/test/cli/test_convert.py -> build/lib/ase/test/cli copying ase/test/cli/test_diff.py -> build/lib/ase/test/cli copying ase/test/cli/test_dimensionality.py -> build/lib/ase/test/cli copying ase/test/cli/test_exec.py -> build/lib/ase/test/cli copying ase/test/cli/test_imports.py -> build/lib/ase/test/cli copying ase/test/cli/test_info.py -> build/lib/ase/test/cli copying ase/test/cli/test_run.py -> build/lib/ase/test/cli creating build/lib/ase/test/cell copying ase/test/cell/__init__.py -> build/lib/ase/test/cell copying ase/test/cell/test_cell.py -> build/lib/ase/test/cell copying ase/test/cell/test_cell_completion.py -> build/lib/ase/test/cell copying ase/test/cell/test_cell_conv.py -> build/lib/ase/test/cell copying ase/test/cell/test_cell_uncompletion.py -> build/lib/ase/test/cell copying ase/test/cell/test_conventional_map.py -> build/lib/ase/test/cell copying ase/test/cell/test_minkowski_reduce.py -> build/lib/ase/test/cell copying ase/test/cell/test_niggli.py -> build/lib/ase/test/cell copying ase/test/cell/test_niggli_ndim.py -> build/lib/ase/test/cell copying ase/test/cell/test_niggli_op.py -> build/lib/ase/test/cell copying ase/test/cell/test_standard_form.py -> build/lib/ase/test/cell copying ase/test/cell/test_supercell.py -> build/lib/ase/test/cell creating build/lib/ase/test/calculator copying ase/test/calculator/__init__.py -> build/lib/ase/test/calculator copying ase/test/calculator/conftest.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_al.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_bond_polarizability.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_calculator.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_ch4_energy.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_command.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_dftd3.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_eam.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_eam_run.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_gulp.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_gulp_opt.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_h2.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_h2_bond_force.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_h2morse.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_harmonic.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_lj.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_mopac.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_morse.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_orca.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_orca_qmmm.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_polarizability.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_si_stress.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_subprocess_calculator.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_traj.py -> build/lib/ase/test/calculator copying ase/test/calculator/test_ts09.py -> build/lib/ase/test/calculator creating build/lib/ase/test/build_ copying ase/test/build_/__init__.py -> build/lib/ase/test/build_ copying ase/test/build_/test_attach.py -> build/lib/ase/test/build_ copying ase/test/build_/test_build_bulk.py -> build/lib/ase/test/build_ copying ase/test/build_/test_bulk.py -> build/lib/ase/test/build_ copying ase/test/build_/test_connected.py -> build/lib/ase/test/build_ copying ase/test/build_/test_minimize_rotation_and_translation.py -> build/lib/ase/test/build_ copying ase/test/build_/test_supercells.py -> build/lib/ase/test/build_ copying ase/test/build_/test_surface.py -> build/lib/ase/test/build_ copying ase/test/build_/test_surface_stack.py -> build/lib/ase/test/build_ copying ase/test/build_/test_surface_terminations.py -> build/lib/ase/test/build_ creating build/lib/ase/test/bravais copying ase/test/bravais/__init__.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_2d_cell_pbc.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_bravais_type_engine.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_eps.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_hex.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_lattices.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_line_lattice.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_main.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_orcc_mcl.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_reduce.py -> build/lib/ase/test/bravais copying ase/test/bravais/test_standard_form.py -> build/lib/ase/test/bravais creating build/lib/ase/test/bandstructure copying ase/test/bandstructure/__init__.py -> build/lib/ase/test/bandstructure copying ase/test/bandstructure/test_bandpath.py -> build/lib/ase/test/bandstructure copying ase/test/bandstructure/test_bandstructure.py -> build/lib/ase/test/bandstructure copying ase/test/bandstructure/test_bandstructure_json.py -> build/lib/ase/test/bandstructure copying ase/test/bandstructure/test_bandstructure_many.py -> build/lib/ase/test/bandstructure copying ase/test/bandstructure/test_bandstructure_transform_mcl.py -> build/lib/ase/test/bandstructure copying ase/test/bandstructure/test_resolve_custom_kpoints.py -> build/lib/ase/test/bandstructure creating build/lib/ase/test/atoms copying ase/test/atoms/__init__.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atom.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atom_scaled_pos.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms_angle.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms_distance.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms_formula.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms_get_duplicates.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms_get_positions.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms_getitem.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms_indices.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms_info_copy.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_atoms_instantiation.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_build.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_center.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_center_nonperiodic.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_compare_atoms.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_deprecated_get_set.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_get_angles.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_h2.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_mic.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_momenta_velocities.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_permute_axes.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_rotate.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_rotate_euler.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_scaled_positions.py -> build/lib/ase/test/atoms copying ase/test/atoms/test_set_get_angle.py -> build/lib/ase/test/atoms creating build/lib/ase/test/fio/vasp copying ase/test/fio/vasp/test_incar_writer.py -> build/lib/ase/test/fio/vasp copying ase/test/fio/vasp/test_poscar.py -> build/lib/ase/test/fio/vasp copying ase/test/fio/vasp/test_read_vasp_xml.py -> build/lib/ase/test/fio/vasp copying ase/test/fio/vasp/test_vasp_out.py -> build/lib/ase/test/fio/vasp copying ase/test/fio/vasp/test_vasp_outcar_parsers.py -> build/lib/ase/test/fio/vasp copying ase/test/fio/vasp/test_vasp_poscar.py -> build/lib/ase/test/fio/vasp creating build/lib/ase/test/fio/exciting copying ase/test/fio/exciting/__init__.py -> build/lib/ase/test/fio/exciting copying ase/test/fio/exciting/test_exciting.py -> build/lib/ase/test/fio/exciting creating build/lib/ase/test/fio/castep copying ase/test/fio/castep/test_castep_reader.py -> build/lib/ase/test/fio/castep copying ase/test/fio/castep/test_read_bands.py -> build/lib/ase/test/fio/castep creating build/lib/ase/test/fio/aims copying ase/test/fio/aims/test_aims_out.py -> build/lib/ase/test/fio/aims copying ase/test/fio/aims/test_aims_out_chunks.py -> build/lib/ase/test/fio/aims copying ase/test/fio/aims/test_geometry.py -> build/lib/ase/test/fio/aims copying ase/test/fio/aims/test_write_control.py -> build/lib/ase/test/fio/aims creating build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/__init__.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/conftest.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/filecmp_ignore_whitespace.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_Al_volrelax.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_calculator.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_charge.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_check_state.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_co.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_converge.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_freq.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_get_dos.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_incar.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_input.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_kpoints.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_potcar.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_setup.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_wdir.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_vasp_xml.py -> build/lib/ase/test/calculator/vasp copying ase/test/calculator/vasp/test_version.py -> build/lib/ase/test/calculator/vasp creating build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/__init__.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_2h2o.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_H2.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_au13.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_calculator.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_h2o.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_h3o2m.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_optimizer.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_parameters.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_qmmm.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_reader.py -> build/lib/ase/test/calculator/turbomole copying ase/test/calculator/turbomole/test_turbomole_statpt.py -> build/lib/ase/test/calculator/turbomole creating build/lib/ase/test/calculator/socketio copying ase/test/calculator/socketio/test_h2_stiffness.py -> build/lib/ase/test/calculator/socketio copying ase/test/calculator/socketio/test_integration.py -> build/lib/ase/test/calculator/socketio copying ase/test/calculator/socketio/test_ipi_protocol_bfgs.py -> build/lib/ase/test/calculator/socketio copying ase/test/calculator/socketio/test_python_interface.py -> build/lib/ase/test/calculator/socketio copying ase/test/calculator/socketio/test_socket_io_mpi_line.py -> build/lib/ase/test/calculator/socketio creating build/lib/ase/test/calculator/siesta copying ase/test/calculator/siesta/__init__.py -> build/lib/ase/test/calculator/siesta copying ase/test/calculator/siesta/test_bandstructure.py -> build/lib/ase/test/calculator/siesta copying ase/test/calculator/siesta/test_dos.py -> build/lib/ase/test/calculator/siesta copying ase/test/calculator/siesta/test_fdf_io.py -> build/lib/ase/test/calculator/siesta copying ase/test/calculator/siesta/test_siesta_read_eigenvalues.py -> build/lib/ase/test/calculator/siesta copying ase/test/calculator/siesta/test_siesta_version.py -> build/lib/ase/test/calculator/siesta copying ase/test/calculator/siesta/test_siesta_zmat.py -> build/lib/ase/test/calculator/siesta copying ase/test/calculator/siesta/test_write_input.py -> build/lib/ase/test/calculator/siesta creating build/lib/ase/test/calculator/qchem copying ase/test/calculator/qchem/__init__.py -> build/lib/ase/test/calculator/qchem copying ase/test/calculator/qchem/test_qchem_calculator.py -> build/lib/ase/test/calculator/qchem creating build/lib/ase/test/calculator/psi4 copying ase/test/calculator/psi4/test_psi4_HF_3_21G.py -> build/lib/ase/test/calculator/psi4 creating build/lib/ase/test/calculator/plumed copying ase/test/calculator/plumed/__init__.py -> build/lib/ase/test/calculator/plumed copying ase/test/calculator/plumed/test_plumed.py -> build/lib/ase/test/calculator/plumed creating build/lib/ase/test/calculator/openmx copying ase/test/calculator/openmx/test_md.py -> build/lib/ase/test/calculator/openmx copying ase/test/calculator/openmx/test_version.py -> build/lib/ase/test/calculator/openmx creating build/lib/ase/test/calculator/onetep copying ase/test/calculator/onetep/__init__.py -> build/lib/ase/test/calculator/onetep copying ase/test/calculator/onetep/test_onetep.py -> build/lib/ase/test/calculator/onetep creating build/lib/ase/test/calculator/octopus copying ase/test/calculator/octopus/__init__.py -> build/lib/ase/test/calculator/octopus copying ase/test/calculator/octopus/test_big.py -> build/lib/ase/test/calculator/octopus creating build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/__init__.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_bands.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_broken_symmetry.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_cmdline.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_eigenvalues.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_h3o2m.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_multitask.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_parser.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_runmany.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_spin_symmetry.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_stress.py -> build/lib/ase/test/calculator/nwchem copying ase/test/calculator/nwchem/test_nwchem_version.py -> build/lib/ase/test/calculator/nwchem creating build/lib/ase/test/calculator/lammpsrun copying ase/test/calculator/lammpsrun/__init__.py -> build/lib/ase/test/calculator/lammpsrun copying ase/test/calculator/lammpsrun/test_Ar_minimize.py -> build/lib/ase/test/calculator/lammpsrun copying ase/test/calculator/lammpsrun/test_NaCl_minimize.py -> build/lib/ase/test/calculator/lammpsrun copying ase/test/calculator/lammpsrun/test_Pt_md_constraints_multistep.py -> build/lib/ase/test/calculator/lammpsrun copying ase/test/calculator/lammpsrun/test_Pt_stress_cellopt.py -> build/lib/ase/test/calculator/lammpsrun copying ase/test/calculator/lammpsrun/test_lammps_units.py -> build/lib/ase/test/calculator/lammpsrun copying ase/test/calculator/lammpsrun/test_no_data_file_wrap.py -> build/lib/ase/test/calculator/lammpsrun creating build/lib/ase/test/calculator/lammpslib copying ase/test/calculator/lammpslib/__init__.py -> build/lib/ase/test/calculator/lammpslib copying ase/test/calculator/lammpslib/conftest.py -> build/lib/ase/test/calculator/lammpslib copying ase/test/calculator/lammpslib/test_Pt_stress_cellopt.py -> build/lib/ase/test/calculator/lammpslib copying ase/test/calculator/lammpslib/test_lammpslib_change_cell_bcs.py -> build/lib/ase/test/calculator/lammpslib copying ase/test/calculator/lammpslib/test_lammpslib_neighlist_bug.py -> build/lib/ase/test/calculator/lammpslib copying ase/test/calculator/lammpslib/test_lammpslib_post_changebox_cmds.py -> build/lib/ase/test/calculator/lammpslib copying ase/test/calculator/lammpslib/test_lammpslib_simple.py -> build/lib/ase/test/calculator/lammpslib copying ase/test/calculator/lammpslib/test_lammpslib_small_nonperiodic.py -> build/lib/ase/test/calculator/lammpslib creating build/lib/ase/test/calculator/lammps copying ase/test/calculator/lammps/test_prism.py -> build/lib/ase/test/calculator/lammps creating build/lib/ase/test/calculator/kim copying ase/test/calculator/kim/__init__.py -> build/lib/ase/test/calculator/kim copying ase/test/calculator/kim/test_cutoff_skin.py -> build/lib/ase/test/calculator/kim copying ase/test/calculator/kim/test_energy_forces_stress.py -> build/lib/ase/test/calculator/kim copying ase/test/calculator/kim/test_modify_parameters.py -> build/lib/ase/test/calculator/kim copying ase/test/calculator/kim/test_multi_neighlist.py -> build/lib/ase/test/calculator/kim copying ase/test/calculator/kim/test_relax.py -> build/lib/ase/test/calculator/kim copying ase/test/calculator/kim/test_single_atom.py -> build/lib/ase/test/calculator/kim copying ase/test/calculator/kim/test_update_coords.py -> build/lib/ase/test/calculator/kim copying ase/test/calculator/kim/test_update_neighbor_parameters.py -> build/lib/ase/test/calculator/kim creating build/lib/ase/test/calculator/gromacs copying ase/test/calculator/gromacs/__init__.py -> build/lib/ase/test/calculator/gromacs copying ase/test/calculator/gromacs/test_gromacs.py -> build/lib/ase/test/calculator/gromacs creating build/lib/ase/test/calculator/gpaw_ copying ase/test/calculator/gpaw_/__init__.py -> build/lib/ase/test/calculator/gpaw_ copying ase/test/calculator/gpaw_/test_no_spin_and_spin.py -> build/lib/ase/test/calculator/gpaw_ copying ase/test/calculator/gpaw_/test_read_text_output.py -> build/lib/ase/test/calculator/gpaw_ copying ase/test/calculator/gpaw_/test_wannier.py -> build/lib/ase/test/calculator/gpaw_ creating build/lib/ase/test/calculator/gaussian copying ase/test/calculator/gaussian/__init__.py -> build/lib/ase/test/calculator/gaussian copying ase/test/calculator/gaussian/test_h2of.py -> build/lib/ase/test/calculator/gaussian copying ase/test/calculator/gaussian/test_optimizer_irc.py -> build/lib/ase/test/calculator/gaussian copying ase/test/calculator/gaussian/test_water.py -> build/lib/ase/test/calculator/gaussian creating build/lib/ase/test/calculator/gamess_us copying ase/test/calculator/gamess_us/test_basis_ecp.py -> build/lib/ase/test/calculator/gamess_us copying ase/test/calculator/gamess_us/test_gamess_us.py -> build/lib/ase/test/calculator/gamess_us creating build/lib/ase/test/calculator/exciting copying ase/test/calculator/exciting/__init__.py -> build/lib/ase/test/calculator/exciting copying ase/test/calculator/exciting/conftest.py -> build/lib/ase/test/calculator/exciting copying ase/test/calculator/exciting/test_exciting.py -> build/lib/ase/test/calculator/exciting copying ase/test/calculator/exciting/test_runner.py -> build/lib/ase/test/calculator/exciting creating build/lib/ase/test/calculator/espresso copying ase/test/calculator/espresso/__init__.py -> build/lib/ase/test/calculator/espresso copying ase/test/calculator/espresso/test_espresso.py -> build/lib/ase/test/calculator/espresso creating build/lib/ase/test/calculator/elk copying ase/test/calculator/elk/__init__.py -> build/lib/ase/test/calculator/elk copying ase/test/calculator/elk/test_elk.py -> build/lib/ase/test/calculator/elk creating build/lib/ase/test/calculator/dmol copying ase/test/calculator/dmol/__init__.py -> build/lib/ase/test/calculator/dmol copying ase/test/calculator/dmol/test_Al_dmol.py -> build/lib/ase/test/calculator/dmol copying ase/test/calculator/dmol/test_water_dmol.py -> build/lib/ase/test/calculator/dmol creating build/lib/ase/test/calculator/dftb copying ase/test/calculator/dftb/__init__.py -> build/lib/ase/test/calculator/dftb copying ase/test/calculator/dftb/test_dftb_bandstructure.py -> build/lib/ase/test/calculator/dftb copying ase/test/calculator/dftb/test_dftb_relax_bulk.py -> build/lib/ase/test/calculator/dftb copying ase/test/calculator/dftb/test_dftb_relax_dimer.py -> build/lib/ase/test/calculator/dftb copying ase/test/calculator/dftb/test_dftb_relax_surface.py -> build/lib/ase/test/calculator/dftb copying ase/test/calculator/dftb/test_dipole.py -> build/lib/ase/test/calculator/dftb copying ase/test/calculator/dftb/test_xtb_static.py -> build/lib/ase/test/calculator/dftb creating build/lib/ase/test/calculator/demonnano copying ase/test/calculator/demonnano/test_h2o.py -> build/lib/ase/test/calculator/demonnano creating build/lib/ase/test/calculator/demon copying ase/test/calculator/demon/__init__.py -> build/lib/ase/test/calculator/demon copying ase/test/calculator/demon/test_h2o.py -> build/lib/ase/test/calculator/demon copying ase/test/calculator/demon/test_h2o_xas_xes.py -> build/lib/ase/test/calculator/demon creating build/lib/ase/test/calculator/crystal copying ase/test/calculator/crystal/__init__.py -> build/lib/ase/test/calculator/crystal copying ase/test/calculator/crystal/test_bulk.py -> build/lib/ase/test/calculator/crystal copying ase/test/calculator/crystal/test_graphene.py -> build/lib/ase/test/calculator/crystal copying ase/test/calculator/crystal/test_molecule.py -> build/lib/ase/test/calculator/crystal creating build/lib/ase/test/calculator/cp2k copying ase/test/calculator/cp2k/__init__.py -> build/lib/ase/test/calculator/cp2k copying ase/test/calculator/cp2k/test_cp2k_H2_None.py -> build/lib/ase/test/calculator/cp2k copying ase/test/calculator/cp2k/test_cp2k_dcd.py -> build/lib/ase/test/calculator/cp2k copying ase/test/calculator/cp2k/test_cp2k_many.py -> build/lib/ase/test/calculator/cp2k copying ase/test/calculator/cp2k/test_cp2k_restart.py -> build/lib/ase/test/calculator/cp2k copying ase/test/calculator/cp2k/test_cp2k_stress.py -> build/lib/ase/test/calculator/cp2k creating build/lib/ase/test/calculator/castep copying ase/test/calculator/castep/__init__.py -> build/lib/ase/test/calculator/castep copying ase/test/calculator/castep/test_castep_interface.py -> build/lib/ase/test/calculator/castep creating build/lib/ase/test/calculator/amber copying ase/test/calculator/amber/__init__.py -> build/lib/ase/test/calculator/amber copying ase/test/calculator/amber/test_amber.py -> build/lib/ase/test/calculator/amber creating build/lib/ase/test/calculator/aims copying ase/test/calculator/aims/__init__.py -> build/lib/ase/test/calculator/aims copying ase/test/calculator/aims/test_H2O_aims.py -> build/lib/ase/test/calculator/aims copying ase/test/calculator/aims/test_aims_interface.py -> build/lib/ase/test/calculator/aims copying ase/test/calculator/aims/test_version.py -> build/lib/ase/test/calculator/aims creating build/lib/ase/test/calculator/ace copying ase/test/calculator/ace/test_ace.py -> build/lib/ase/test/calculator/ace copying ase/test/calculator/ace/test_ace_calculator.py -> build/lib/ase/test/calculator/ace creating build/lib/ase/test/calculator/abinit copying ase/test/calculator/abinit/__init__.py -> build/lib/ase/test/calculator/abinit copying ase/test/calculator/abinit/test_abinit_cmdline.py -> build/lib/ase/test/calculator/abinit copying ase/test/calculator/abinit/test_main.py -> build/lib/ase/test/calculator/abinit creating build/lib/ase/test/calculator/siesta/test_scripts copying ase/test/calculator/siesta/test_scripts/__init__.py -> build/lib/ase/test/calculator/siesta/test_scripts creating build/lib/ase/test/calculator/siesta/lrtddft copying ase/test/calculator/siesta/lrtddft/__init__.py -> build/lib/ase/test/calculator/siesta/lrtddft copying ase/test/calculator/siesta/lrtddft/test_siesta_lrtddft.py -> build/lib/ase/test/calculator/siesta/lrtddft copying ase/test/calculator/siesta/lrtddft/test_siesta_raman.py -> build/lib/ase/test/calculator/siesta/lrtddft creating build/lib/ase/test/calculator/siesta/test_scripts/Si copying ase/test/calculator/siesta/test_scripts/Si/__init__.py -> build/lib/ase/test/calculator/siesta/test_scripts/Si copying ase/test/calculator/siesta/test_scripts/Si/script.py -> build/lib/ase/test/calculator/siesta/test_scripts/Si creating build/lib/ase/test/calculator/siesta/test_scripts/Na8 copying ase/test/calculator/siesta/test_scripts/Na8/__init__.py -> build/lib/ase/test/calculator/siesta/test_scripts/Na8 copying ase/test/calculator/siesta/test_scripts/Na8/script.py -> build/lib/ase/test/calculator/siesta/test_scripts/Na8 creating build/lib/ase/test/calculator/siesta/test_scripts/H2 copying ase/test/calculator/siesta/test_scripts/H2/__init__.py -> build/lib/ase/test/calculator/siesta/test_scripts/H2 copying ase/test/calculator/siesta/test_scripts/H2/script.py -> build/lib/ase/test/calculator/siesta/test_scripts/H2 creating build/lib/ase/test/calculator/siesta/test_scripts/Charge copying ase/test/calculator/siesta/test_scripts/Charge/script.py -> build/lib/ase/test/calculator/siesta/test_scripts/Charge creating build/lib/ase/test/calculator/siesta/test_scripts/CH4 copying ase/test/calculator/siesta/test_scripts/CH4/__init__.py -> build/lib/ase/test/calculator/siesta/test_scripts/CH4 copying ase/test/calculator/siesta/test_scripts/CH4/script.py -> build/lib/ase/test/calculator/siesta/test_scripts/CH4 creating build/lib/ase/optimize/test copying ase/optimize/test/__init__.py -> build/lib/ase/optimize/test copying ase/optimize/test/analyze.py -> build/lib/ase/optimize/test copying ase/optimize/test/generate_rst.py -> build/lib/ase/optimize/test copying ase/optimize/test/neb.py -> build/lib/ase/optimize/test copying ase/optimize/test/systems.py -> build/lib/ase/optimize/test copying ase/optimize/test/test.py -> build/lib/ase/optimize/test creating build/lib/ase/optimize/precon copying ase/optimize/precon/__init__.py -> build/lib/ase/optimize/precon copying ase/optimize/precon/fire.py -> build/lib/ase/optimize/precon copying ase/optimize/precon/lbfgs.py -> build/lib/ase/optimize/precon copying ase/optimize/precon/neighbors.py -> build/lib/ase/optimize/precon copying ase/optimize/precon/precon.py -> build/lib/ase/optimize/precon creating build/lib/ase/optimize/gpmin copying ase/optimize/gpmin/__init__.py -> build/lib/ase/optimize/gpmin copying ase/optimize/gpmin/gp.py -> build/lib/ase/optimize/gpmin copying ase/optimize/gpmin/gpmin.py -> build/lib/ase/optimize/gpmin copying ase/optimize/gpmin/kernel.py -> build/lib/ase/optimize/gpmin copying ase/optimize/gpmin/prior.py -> build/lib/ase/optimize/gpmin creating build/lib/ase/io/vasp_parsers copying ase/io/vasp_parsers/__init__.py -> build/lib/ase/io/vasp_parsers copying ase/io/vasp_parsers/incar_writer.py -> build/lib/ase/io/vasp_parsers copying ase/io/vasp_parsers/vasp_outcar_parsers.py -> build/lib/ase/io/vasp_parsers creating build/lib/ase/io/octopus copying ase/io/octopus/__init__.py -> build/lib/ase/io/octopus copying ase/io/octopus/input.py -> build/lib/ase/io/octopus copying ase/io/octopus/output.py -> build/lib/ase/io/octopus creating build/lib/ase/io/nwchem copying ase/io/nwchem/__init__.py -> build/lib/ase/io/nwchem copying ase/io/nwchem/nwreader.py -> build/lib/ase/io/nwchem copying ase/io/nwchem/nwreader_in.py -> build/lib/ase/io/nwchem copying ase/io/nwchem/nwwriter.py -> build/lib/ase/io/nwchem copying ase/io/nwchem/parser.py -> build/lib/ase/io/nwchem creating build/lib/ase/io/espresso_namelist copying ase/io/espresso_namelist/__init__.py -> build/lib/ase/io/espresso_namelist copying ase/io/espresso_namelist/keys.py -> build/lib/ase/io/espresso_namelist copying ase/io/espresso_namelist/namelist.py -> build/lib/ase/io/espresso_namelist creating build/lib/ase/io/castep copying ase/io/castep/__init__.py -> build/lib/ase/io/castep copying ase/io/castep/castep_input_file.py -> build/lib/ase/io/castep copying ase/io/castep/castep_reader.py -> build/lib/ase/io/castep creating build/lib/ase/geometry/dimensionality copying ase/geometry/dimensionality/__init__.py -> build/lib/ase/geometry/dimensionality copying ase/geometry/dimensionality/bond_generator.py -> build/lib/ase/geometry/dimensionality copying ase/geometry/dimensionality/disjoint_set.py -> build/lib/ase/geometry/dimensionality copying ase/geometry/dimensionality/interval_analysis.py -> build/lib/ase/geometry/dimensionality copying ase/geometry/dimensionality/isolation.py -> build/lib/ase/geometry/dimensionality copying ase/geometry/dimensionality/rank_determination.py -> build/lib/ase/geometry/dimensionality copying ase/geometry/dimensionality/topology_scaling.py -> build/lib/ase/geometry/dimensionality creating build/lib/ase/calculators/vasp copying ase/calculators/vasp/__init__.py -> build/lib/ase/calculators/vasp copying ase/calculators/vasp/create_input.py -> build/lib/ase/calculators/vasp copying ase/calculators/vasp/interactive.py -> build/lib/ase/calculators/vasp copying ase/calculators/vasp/setups.py -> build/lib/ase/calculators/vasp copying ase/calculators/vasp/vasp.py -> build/lib/ase/calculators/vasp copying ase/calculators/vasp/vasp2.py -> build/lib/ase/calculators/vasp copying ase/calculators/vasp/vasp_auxiliary.py -> build/lib/ase/calculators/vasp copying ase/calculators/vasp/vasp_data.py -> build/lib/ase/calculators/vasp creating build/lib/ase/calculators/turbomole copying ase/calculators/turbomole/__init__.py -> build/lib/ase/calculators/turbomole copying ase/calculators/turbomole/executor.py -> build/lib/ase/calculators/turbomole copying ase/calculators/turbomole/parameters.py -> build/lib/ase/calculators/turbomole copying ase/calculators/turbomole/reader.py -> build/lib/ase/calculators/turbomole copying ase/calculators/turbomole/turbomole.py -> build/lib/ase/calculators/turbomole copying ase/calculators/turbomole/writer.py -> build/lib/ase/calculators/turbomole creating build/lib/ase/calculators/siesta copying ase/calculators/siesta/__init__.py -> build/lib/ase/calculators/siesta copying ase/calculators/siesta/import_ion_xml.py -> build/lib/ase/calculators/siesta copying ase/calculators/siesta/parameters.py -> build/lib/ase/calculators/siesta copying ase/calculators/siesta/siesta.py -> build/lib/ase/calculators/siesta copying ase/calculators/siesta/siesta_lrtddft.py -> build/lib/ase/calculators/siesta creating build/lib/ase/calculators/openmx copying ase/calculators/openmx/__init__.py -> build/lib/ase/calculators/openmx copying ase/calculators/openmx/default_settings.py -> build/lib/ase/calculators/openmx copying ase/calculators/openmx/dos.py -> build/lib/ase/calculators/openmx copying ase/calculators/openmx/openmx.py -> build/lib/ase/calculators/openmx copying ase/calculators/openmx/parameters.py -> build/lib/ase/calculators/openmx copying ase/calculators/openmx/reader.py -> build/lib/ase/calculators/openmx copying ase/calculators/openmx/writer.py -> build/lib/ase/calculators/openmx creating build/lib/ase/calculators/lammps copying ase/calculators/lammps/__init__.py -> build/lib/ase/calculators/lammps copying ase/calculators/lammps/coordinatetransform.py -> build/lib/ase/calculators/lammps copying ase/calculators/lammps/inputwriter.py -> build/lib/ase/calculators/lammps copying ase/calculators/lammps/unitconvert.py -> build/lib/ase/calculators/lammps copying ase/calculators/lammps/unitconvert_constants.py -> build/lib/ase/calculators/lammps creating build/lib/ase/calculators/kim copying ase/calculators/kim/__init__.py -> build/lib/ase/calculators/kim copying ase/calculators/kim/calculators.py -> build/lib/ase/calculators/kim copying ase/calculators/kim/exceptions.py -> build/lib/ase/calculators/kim copying ase/calculators/kim/kim.py -> build/lib/ase/calculators/kim copying ase/calculators/kim/kimmodel.py -> build/lib/ase/calculators/kim copying ase/calculators/kim/kimpy_wrappers.py -> build/lib/ase/calculators/kim copying ase/calculators/kim/neighborlist.py -> build/lib/ase/calculators/kim creating build/lib/ase/calculators/exciting copying ase/calculators/exciting/__init__.py -> build/lib/ase/calculators/exciting copying ase/calculators/exciting/exciting.py -> build/lib/ase/calculators/exciting copying ase/calculators/exciting/runner.py -> build/lib/ase/calculators/exciting creating build/lib/ase/calculators/demon copying ase/calculators/demon/__init__.py -> build/lib/ase/calculators/demon copying ase/calculators/demon/demon.py -> build/lib/ase/calculators/demon copying ase/calculators/demon/demon_io.py -> build/lib/ase/calculators/demon running egg_info creating ase.egg-info writing ase.egg-info/PKG-INFO writing dependency_links to ase.egg-info/dependency_links.txt writing entry points to ase.egg-info/entry_points.txt writing requirements to ase.egg-info/requires.txt writing top-level names to ase.egg-info/top_level.txt writing manifest file 'ase.egg-info/SOURCES.txt' reading manifest file 'ase.egg-info/SOURCES.txt' reading manifest template 'MANIFEST.in' adding license file 'LICENSE' adding license file 'COPYING' adding license file 'COPYING.LESSER' writing manifest file 'ase.egg-info/SOURCES.txt' copying ase/py.typed -> build/lib/ase copying ase/spacegroup/spacegroup.dat -> build/lib/ase/spacegroup copying ase/collections/s22.json -> build/lib/ase/collections copying ase/collections/g2.json -> build/lib/ase/collections copying ase/collections/dcdft.json -> build/lib/ase/collections creating build/lib/ase/db/templates copying ase/db/templates/table.html -> build/lib/ase/db/templates copying ase/db/templates/style.html -> build/lib/ase/db/templates copying ase/db/templates/search.html -> build/lib/ase/db/templates copying ase/db/templates/row.html -> build/lib/ase/db/templates copying ase/db/templates/layout.html -> build/lib/ase/db/templates copying ase/db/templates/js.html -> build/lib/ase/db/templates creating build/lib/ase/db/static copying ase/db/static/style.css -> build/lib/ase/db/static copying ase/db/static/search.js -> build/lib/ase/db/static copying ase/db/static/row.js -> build/lib/ase/db/static copying ase/test/pytest.ini -> build/lib/ase/test creating build/lib/ase/test/testdata creating build/lib/ase/test/testdata/vasp copying ase/test/testdata/vasp/vasprun_dfpt.xml -> build/lib/ase/test/testdata/vasp copying ase/test/testdata/vasp/convergence_OUTCAR_y_y -> build/lib/ase/test/testdata/vasp copying ase/test/testdata/vasp/convergence_OUTCAR_y_n -> build/lib/ase/test/testdata/vasp copying ase/test/testdata/vasp/convergence_OUTCAR_n_y -> build/lib/ase/test/testdata/vasp copying ase/test/testdata/vasp/POSCAR_example_1 -> build/lib/ase/test/testdata/vasp copying ase/test/testdata/vasp/OUTCAR_example_1 -> build/lib/ase/test/testdata/vasp creating build/lib/ase/test/testdata/siesta copying ase/test/testdata/siesta/siesta.EIG -> build/lib/ase/test/testdata/siesta copying ase/test/testdata/rotated_bz.png -> build/lib/ase/test/testdata copying ase/test/testdata/qbox_test.xml -> build/lib/ase/test/testdata copying ase/test/testdata/qbox_04_md_ntc.reference.xml -> build/lib/ase/test/testdata copying ase/test/testdata/opls_structure_ext.xyz -> build/lib/ase/test/testdata copying ase/test/testdata/onetep_include_nested.dat -> build/lib/ase/test/testdata copying ase/test/testdata/onetep_include.dat -> build/lib/ase/test/testdata creating build/lib/ase/test/testdata/nwchem copying ase/test/testdata/nwchem/snippet_multipole_7.0.2-intel.nwo -> build/lib/ase/test/testdata/nwchem copying ase/test/testdata/nwchem/snippet_multipole_7.0.2-gcc.nwo -> build/lib/ase/test/testdata/nwchem copying ase/test/testdata/nomad-images.nomad-json -> build/lib/ase/test/testdata creating build/lib/ase/test/testdata/minerals copying ase/test/testdata/minerals/cod_9017338.cif -> build/lib/ase/test/testdata/minerals copying ase/test/testdata/minerals/cod_9007661.cif -> build/lib/ase/test/testdata/minerals copying ase/test/testdata/minerals/cod_9007640.cif -> build/lib/ase/test/testdata/minerals copying ase/test/testdata/minerals/cod_9004218.cif -> build/lib/ase/test/testdata/minerals copying ase/test/testdata/minerals/cod_9004112.cif -> build/lib/ase/test/testdata/minerals copying ase/test/testdata/minerals/cod_9001665.cif -> build/lib/ase/test/testdata/minerals copying ase/test/testdata/minerals/cod_1010995.cif -> build/lib/ase/test/testdata/minerals copying ase/test/testdata/minerals/cod_1010930.cif -> build/lib/ase/test/testdata/minerals copying ase/test/testdata/large_atoms.magres -> build/lib/ase/test/testdata copying ase/test/testdata/lammpslib_simple_input.data -> build/lib/ase/test/testdata copying ase/test/testdata/lammpsdata_input.data -> build/lib/ase/test/testdata creating build/lib/ase/test/testdata/io creating build/lib/ase/test/testdata/io/eon copying ase/test/testdata/io/eon/single.con -> build/lib/ase/test/testdata/io/eon copying ase/test/testdata/io/eon/multi.con -> build/lib/ase/test/testdata/io/eon copying ase/test/testdata/gpaw_expected_text_output -> build/lib/ase/test/testdata creating build/lib/ase/test/testdata/aims copying ase/test/testdata/aims/socket.out -> build/lib/ase/test/testdata/aims copying ase/test/testdata/aims/singlepoint.out -> build/lib/ase/test/testdata/aims copying ase/test/testdata/aims/relax.out -> build/lib/ase/test/testdata/aims copying ase/test/testdata/aims/preamble_fail.out -> build/lib/ase/test/testdata/aims copying ase/test/testdata/aims/polarization.out -> build/lib/ase/test/testdata/aims copying ase/test/testdata/aims/numerical_stress.out -> build/lib/ase/test/testdata/aims copying ase/test/testdata/aims/md.out -> build/lib/ase/test/testdata/aims copying ase/test/testdata/aims/issue_3345_spin_md_light.out -> build/lib/ase/test/testdata/aims copying ase/test/testdata/aims/DFPT_dielectric.out -> build/lib/ase/test/testdata/aims copying ase/test/testdata/README.md -> build/lib/ase/test/testdata copying ase/test/testdata/172_defs.par -> build/lib/ase/test/testdata creating build/lib/ase/gui/po copying ase/gui/po/Makefile -> build/lib/ase/gui/po creating build/lib/ase/gui/po/zh_CN creating build/lib/ase/gui/po/zh_CN/LC_MESSAGES copying ase/gui/po/zh_CN/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/zh_CN/LC_MESSAGES creating build/lib/ase/gui/po/sv creating build/lib/ase/gui/po/sv/LC_MESSAGES copying ase/gui/po/sv/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/sv/LC_MESSAGES creating build/lib/ase/gui/po/ru creating build/lib/ase/gui/po/ru/LC_MESSAGES copying ase/gui/po/ru/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/ru/LC_MESSAGES creating build/lib/ase/gui/po/gl creating build/lib/ase/gui/po/gl/LC_MESSAGES copying ase/gui/po/gl/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/gl/LC_MESSAGES creating build/lib/ase/gui/po/fr creating build/lib/ase/gui/po/fr/LC_MESSAGES copying ase/gui/po/fr/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/fr/LC_MESSAGES creating build/lib/ase/gui/po/fi creating build/lib/ase/gui/po/fi/LC_MESSAGES copying ase/gui/po/fi/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/fi/LC_MESSAGES creating build/lib/ase/gui/po/eu creating build/lib/ase/gui/po/eu/LC_MESSAGES copying ase/gui/po/eu/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/eu/LC_MESSAGES creating build/lib/ase/gui/po/es creating build/lib/ase/gui/po/es/LC_MESSAGES copying ase/gui/po/es/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/es/LC_MESSAGES creating build/lib/ase/gui/po/en_GB creating build/lib/ase/gui/po/en_GB/LC_MESSAGES copying ase/gui/po/en_GB/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/en_GB/LC_MESSAGES creating build/lib/ase/gui/po/de creating build/lib/ase/gui/po/de/LC_MESSAGES copying ase/gui/po/de/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/de/LC_MESSAGES creating build/lib/ase/gui/po/da creating build/lib/ase/gui/po/da/LC_MESSAGES copying ase/gui/po/da/LC_MESSAGES/ag.po -> build/lib/ase/gui/po/da/LC_MESSAGES msgfmt (GNU gettext-tools) 0.22.5 Copyright (C) 1995-2023 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. Written by Ulrich Drepper. 327 translated messages. 357 translated messages, 1 fuzzy translation, 3 untranslated messages. 327 translated messages. 327 translated messages. 327 translated messages. 326 translated messages, 1 untranslated message. 359 translated messages, 2 untranslated messages. 321 translated messages, 17 fuzzy translations, 32 untranslated messages. 342 translated messages. 327 translated messages. 314 translated messages, 24 fuzzy translations, 32 untranslated messages. Compile ase/gui/po/da/LC_MESSAGES/ag.po Compile ase/gui/po/de/LC_MESSAGES/ag.po Compile ase/gui/po/en_GB/LC_MESSAGES/ag.po Compile ase/gui/po/es/LC_MESSAGES/ag.po Compile ase/gui/po/eu/LC_MESSAGES/ag.po Compile ase/gui/po/fi/LC_MESSAGES/ag.po Compile ase/gui/po/fr/LC_MESSAGES/ag.po Compile ase/gui/po/gl/LC_MESSAGES/ag.po Compile ase/gui/po/ru/LC_MESSAGES/ag.po Compile ase/gui/po/sv/LC_MESSAGES/ag.po Compile ase/gui/po/zh_CN/LC_MESSAGES/ag.po + RPM_EC=0 ++ jobs -p + exit 0 Executing(%install): /bin/sh -e /var/tmp/rpm-tmp.F98gDi + umask 022 + cd /builddir/build/BUILD/python-ase-3.23.0-build + '[' /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT '!=' / ']' + rm -rf /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT ++ dirname /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT + mkdir -p /builddir/build/BUILD/python-ase-3.23.0-build + mkdir /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd ase-3.23.0 + /usr/bin/python3 setup.py install --skip-build --prefix=/usr --optimize=1 --root /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT running install /usr/lib/python3.13/site-packages/setuptools/_distutils/cmd.py:66: SetuptoolsDeprecationWarning: setup.py install is deprecated. !! ******************************************************************************** Please avoid running ``setup.py`` directly. Instead, use pypa/build, pypa/installer or other standards-based tools. Follow the current Python packaging guidelines when building Python RPM packages. See https://blog.ganssle.io/articles/2021/10/setup-py-deprecated.html and https://docs.fedoraproject.org/en-US/packaging-guidelines/Python/ for details. ******************************************************************************** !! self.initialize_options() running install_lib creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13 creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/py.typed -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/tube.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/tools.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/surfaces_with_termination.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/surface.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/supercells.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/rotate.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/root.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/ribbon.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/niggli.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/molecule.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/general_surface.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/connected.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/bulk.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/attach.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build copying build/lib/ase/build/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/demon copying build/lib/ase/calculators/demon/demon_io.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/demon copying build/lib/ase/calculators/demon/demon.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/demon copying build/lib/ase/calculators/demon/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/demon creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/exciting copying build/lib/ase/calculators/exciting/runner.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/exciting copying build/lib/ase/calculators/exciting/exciting.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/exciting copying build/lib/ase/calculators/exciting/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/exciting creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim copying build/lib/ase/calculators/kim/neighborlist.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim copying build/lib/ase/calculators/kim/kimpy_wrappers.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim copying build/lib/ase/calculators/kim/kimmodel.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim copying build/lib/ase/calculators/kim/kim.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim copying build/lib/ase/calculators/kim/exceptions.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim copying build/lib/ase/calculators/kim/calculators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim copying build/lib/ase/calculators/kim/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps copying build/lib/ase/calculators/lammps/unitconvert_constants.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps copying build/lib/ase/calculators/lammps/unitconvert.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps copying build/lib/ase/calculators/lammps/inputwriter.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps copying build/lib/ase/calculators/lammps/coordinatetransform.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps copying build/lib/ase/calculators/lammps/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx copying build/lib/ase/calculators/openmx/writer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx copying build/lib/ase/calculators/openmx/reader.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx copying build/lib/ase/calculators/openmx/parameters.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx copying build/lib/ase/calculators/openmx/openmx.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx copying build/lib/ase/calculators/openmx/dos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx copying build/lib/ase/calculators/openmx/default_settings.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx copying build/lib/ase/calculators/openmx/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta copying build/lib/ase/calculators/siesta/siesta_lrtddft.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta copying build/lib/ase/calculators/siesta/siesta.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta copying build/lib/ase/calculators/siesta/parameters.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta copying build/lib/ase/calculators/siesta/import_ion_xml.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta copying build/lib/ase/calculators/siesta/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole copying build/lib/ase/calculators/turbomole/writer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole copying build/lib/ase/calculators/turbomole/turbomole.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole copying build/lib/ase/calculators/turbomole/reader.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole copying build/lib/ase/calculators/turbomole/parameters.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole copying build/lib/ase/calculators/turbomole/executor.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole copying build/lib/ase/calculators/turbomole/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp copying build/lib/ase/calculators/vasp/vasp_data.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp copying build/lib/ase/calculators/vasp/vasp_auxiliary.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp copying build/lib/ase/calculators/vasp/vasp2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp copying build/lib/ase/calculators/vasp/vasp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp copying build/lib/ase/calculators/vasp/setups.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp copying build/lib/ase/calculators/vasp/interactive.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp copying build/lib/ase/calculators/vasp/create_input.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp copying build/lib/ase/calculators/vasp/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp copying build/lib/ase/calculators/vdwcorrection.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/tip4p.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/tip3p.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/test.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/subprocesscalculator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/socketio.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/singlepoint.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/qmmm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/qchem.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/psi4.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/polarizability.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/plumed.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/orca.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/onetep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/octopus.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/nwchem.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/names.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/morse.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/mopac.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/mixing.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/loggingcalc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/lj.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/lammpsrun.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/lammpslib.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/idealgas.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/harmonic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/h2morse.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/gulp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/gromacs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/genericfileio.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/gaussian.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/gamess_us.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/fleur.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/ff.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/excitation_list.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/espresso.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/emt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/elk.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/eam.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/dmol.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/dftd3.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/dftb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/demonnano.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/crystal.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/cp2k.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/counterions.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/combine_mm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/checkpoint.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/castep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/calculator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/bond_polarizability.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/amber.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/aims.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/acn.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/acemolecule.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/abinit.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/abc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators copying build/lib/ase/calculators/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/ulm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/template.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/run.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/reciprocal.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/nomadget.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/nomad.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/nebplot.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/main.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/info.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/find.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/exec.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/dimensionality.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/diff.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/db.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/convert.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/completion.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/complete.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/build.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/band_structure.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli copying build/lib/ase/cli/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/wulff.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/util.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/octahedron.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/icosahedron.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/hexagonal.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/factory.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/decahedron.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/cubic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/compounds.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/cluster.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/base.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster copying build/lib/ase/cluster/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections copying build/lib/ase/collections/dcdft.json -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections copying build/lib/ase/collections/g2.json -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections copying build/lib/ase/collections/s22.json -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections copying build/lib/ase/collections/create.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections copying build/lib/ase/collections/collection.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections copying build/lib/ase/collections/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/vdw_alvarez.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/vdw.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/s22.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/pubchem.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/isotopes.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/g2_2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/g2_1.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/g2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/extra_molecules.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/dbh24.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/colors.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/cohesive_energies.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/cccbdb_ip.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data copying build/lib/ase/data/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/static copying build/lib/ase/db/static/row.js -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/static copying build/lib/ase/db/static/search.js -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/static copying build/lib/ase/db/static/style.css -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/static creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/templates copying build/lib/ase/db/templates/js.html -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/templates copying build/lib/ase/db/templates/layout.html -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/templates copying build/lib/ase/db/templates/row.html -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/templates copying build/lib/ase/db/templates/search.html -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/templates copying build/lib/ase/db/templates/style.html -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/templates copying build/lib/ase/db/templates/table.html -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/templates copying build/lib/ase/db/web.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/table.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/sqlite.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/row.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/project.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/postgresql.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/mysql.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/jsondb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/core.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/convert.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/cli.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/app.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db copying build/lib/ase/db/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/wannierstate.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/wannier.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/stm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/pars_mbeefvdw.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/pars_mbeef.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/pars_beefvdw.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/kpoints.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/dos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/bz.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/bee.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/bandgap.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/band_structure.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft copying build/lib/ase/dft/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/utilities.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/startgenerator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/standardmutations.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/standard_comparators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/soft_mutation.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/slab_operators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/relax_attaches.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/population.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/pbs_queue_run.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/particle_mutations.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/particle_crossovers.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/particle_comparator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/parallellocalrun.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/ofp_comparator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/offspring_creator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/multiprocessingrun.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/element_mutations.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/element_crossovers.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/data.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/cutandsplicepairing.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/convergence.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/bulk_utilities.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/bulk_startgenerator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/bulk_mutations.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/bulk_crossovers.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga copying build/lib/ase/ga/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality copying build/lib/ase/geometry/dimensionality/topology_scaling.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality copying build/lib/ase/geometry/dimensionality/rank_determination.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality copying build/lib/ase/geometry/dimensionality/isolation.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality copying build/lib/ase/geometry/dimensionality/interval_analysis.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality copying build/lib/ase/geometry/dimensionality/disjoint_set.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality copying build/lib/ase/geometry/dimensionality/bond_generator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality copying build/lib/ase/geometry/dimensionality/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality copying build/lib/ase/geometry/rdf.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry copying build/lib/ase/geometry/minkowski_reduction.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry copying build/lib/ase/geometry/geometry.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry copying build/lib/ase/geometry/distance.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry copying build/lib/ase/geometry/cell.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry copying build/lib/ase/geometry/bravais_type_engine.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry copying build/lib/ase/geometry/analysis.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry copying build/lib/ase/geometry/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/da creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/da/LC_MESSAGES copying build/lib/ase/gui/po/da/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/da/LC_MESSAGES copying build/lib/ase/gui/po/da/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/da/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/de creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/de/LC_MESSAGES copying build/lib/ase/gui/po/de/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/de/LC_MESSAGES copying build/lib/ase/gui/po/de/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/de/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/en_GB creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/en_GB/LC_MESSAGES copying build/lib/ase/gui/po/en_GB/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/en_GB/LC_MESSAGES copying build/lib/ase/gui/po/en_GB/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/en_GB/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/es creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/es/LC_MESSAGES copying build/lib/ase/gui/po/es/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/es/LC_MESSAGES copying build/lib/ase/gui/po/es/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/es/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/eu creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/eu/LC_MESSAGES copying build/lib/ase/gui/po/eu/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/eu/LC_MESSAGES copying build/lib/ase/gui/po/eu/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/eu/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/fi creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/fi/LC_MESSAGES copying build/lib/ase/gui/po/fi/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/fi/LC_MESSAGES copying build/lib/ase/gui/po/fi/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/fi/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/fr creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/fr/LC_MESSAGES copying build/lib/ase/gui/po/fr/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/fr/LC_MESSAGES copying build/lib/ase/gui/po/fr/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/fr/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/gl creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/gl/LC_MESSAGES copying build/lib/ase/gui/po/gl/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/gl/LC_MESSAGES copying build/lib/ase/gui/po/gl/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/gl/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/ru creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/ru/LC_MESSAGES copying build/lib/ase/gui/po/ru/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/ru/LC_MESSAGES copying build/lib/ase/gui/po/ru/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/ru/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/sv creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/sv/LC_MESSAGES copying build/lib/ase/gui/po/sv/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/sv/LC_MESSAGES copying build/lib/ase/gui/po/sv/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/sv/LC_MESSAGES creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/zh_CN creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/zh_CN/LC_MESSAGES copying build/lib/ase/gui/po/zh_CN/LC_MESSAGES/ag.mo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/zh_CN/LC_MESSAGES copying build/lib/ase/gui/po/zh_CN/LC_MESSAGES/ag.po -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po/zh_CN/LC_MESSAGES copying build/lib/ase/gui/po/Makefile -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po copying build/lib/ase/gui/widgets.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/view.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/utils.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/ui.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/surfaceslab.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/status.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/settings.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/save.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/rotate.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/repeat.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/render.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/quickinfo.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/pipe.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/nanotube.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/nanoparticle.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/movie.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/modify.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/images.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/i18n.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/gui.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/graphs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/defaults.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/constraints.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/colors.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/clipboard.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/celleditor.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/ag.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/add.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui copying build/lib/ase/gui/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/castep copying build/lib/ase/io/castep/castep_reader.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/castep copying build/lib/ase/io/castep/castep_input_file.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/castep copying build/lib/ase/io/castep/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/castep creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/espresso_namelist copying build/lib/ase/io/espresso_namelist/namelist.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/espresso_namelist copying build/lib/ase/io/espresso_namelist/keys.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/espresso_namelist copying build/lib/ase/io/espresso_namelist/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/espresso_namelist creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem copying build/lib/ase/io/nwchem/parser.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem copying build/lib/ase/io/nwchem/nwwriter.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem copying build/lib/ase/io/nwchem/nwreader_in.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem copying build/lib/ase/io/nwchem/nwreader.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem copying build/lib/ase/io/nwchem/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/octopus copying build/lib/ase/io/octopus/output.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/octopus copying build/lib/ase/io/octopus/input.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/octopus copying build/lib/ase/io/octopus/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/octopus creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/vasp_parsers copying build/lib/ase/io/vasp_parsers/vasp_outcar_parsers.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/vasp_parsers copying build/lib/ase/io/vasp_parsers/incar_writer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/vasp_parsers copying build/lib/ase/io/vasp_parsers/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/vasp_parsers copying build/lib/ase/io/zmatrix.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/xyz.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/xtd.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/xsf.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/xsd.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/x3d.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/wien2k.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/wannier90.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/vtkxml.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/vasp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/v_sim.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/utils.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/ulm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/turbomole.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/trajectory.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/sys.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/siesta_output.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/siesta_input.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/siesta.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/sdf.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/rmc6f.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/res.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/qbox.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/py.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/proteindatabank.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/prismatic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/pov.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/png.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/pickletrajectory.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/orca.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/opls.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/onetep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/nomad_json.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/netcdftrajectory.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/mustem.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/mol.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/magres.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/lammpsrun.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/lammpsdata.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/jsv.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/jsonio.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/gromos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/gromacs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/gpw.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/gpumd.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/gpaw_out.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/gen.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/gaussian.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/gamess_us.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/formats.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/findsym.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/extxyz.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/exciting.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/espresso.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/eps.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/eon.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/elk.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/dmol.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/dlp4.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/dftb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/db.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/dacapo.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/cube.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/crystal.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/cp2k.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/cmdft.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/cjson.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/cif_unicode.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/cif.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/cfg.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/bytes.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/bundletrajectory.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/bundlemanipulate.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/bader.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/animation.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/aims.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/aff.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/acemolecule.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/abinit.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io copying build/lib/ase/io/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice copying build/lib/ase/lattice/triclinic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice copying build/lib/ase/lattice/tetragonal.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice copying build/lib/ase/lattice/orthorhombic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice copying build/lib/ase/lattice/monoclinic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice copying build/lib/ase/lattice/hexagonal.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice copying build/lib/ase/lattice/cubic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice copying build/lib/ase/lattice/compounds.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice copying build/lib/ase/lattice/bravais.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice copying build/lib/ase/lattice/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/verlet.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/velocitydistribution.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/switch_langevin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/nvtberendsen.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/nptberendsen.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/npt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/md.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/logger.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/langevin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/fix.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/contour_exploration.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/andersen.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/analysis.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md copying build/lib/ase/md/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep copying build/lib/ase/mep/neb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep copying build/lib/ase/mep/dyneb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep copying build/lib/ase/mep/dimer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep copying build/lib/ase/mep/autoneb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep copying build/lib/ase/mep/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin copying build/lib/ase/optimize/gpmin/prior.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin copying build/lib/ase/optimize/gpmin/kernel.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin copying build/lib/ase/optimize/gpmin/gpmin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin copying build/lib/ase/optimize/gpmin/gp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin copying build/lib/ase/optimize/gpmin/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon copying build/lib/ase/optimize/precon/precon.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon copying build/lib/ase/optimize/precon/neighbors.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon copying build/lib/ase/optimize/precon/lbfgs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon copying build/lib/ase/optimize/precon/fire.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon copying build/lib/ase/optimize/precon/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test copying build/lib/ase/optimize/test/test.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test copying build/lib/ase/optimize/test/systems.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test copying build/lib/ase/optimize/test/neb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test copying build/lib/ase/optimize/test/generate_rst.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test copying build/lib/ase/optimize/test/analyze.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test copying build/lib/ase/optimize/test/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test copying build/lib/ase/optimize/sciopt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/optimize.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/oldqn.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/ode.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/minimahopping.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/mdmin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/lbfgs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/fire2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/fire.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/climbfixinternals.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/cellawarebfgs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/bfgslinesearch.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/bfgs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/basin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize copying build/lib/ase/optimize/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup copying build/lib/ase/spacegroup/spacegroup.dat -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup copying build/lib/ase/spacegroup/xtal.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup copying build/lib/ase/spacegroup/utils.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup copying build/lib/ase/spacegroup/symmetrize.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup copying build/lib/ase/spacegroup/spacegroup.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup copying build/lib/ase/spacegroup/crystal_data.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup copying build/lib/ase/spacegroup/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spectrum copying build/lib/ase/spectrum/dosdata.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spectrum copying build/lib/ase/spectrum/doscollection.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spectrum copying build/lib/ase/spectrum/band_structure.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spectrum copying build/lib/ase/spectrum/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spectrum creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata copying build/lib/ase/test/testdata/172_defs.par -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata copying build/lib/ase/test/testdata/README.md -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/aims/DFPT_dielectric.out -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/aims/issue_3345_spin_md_light.out -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/aims/md.out -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/aims/numerical_stress.out -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/aims/polarization.out -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/aims/preamble_fail.out -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/aims/relax.out -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/aims/singlepoint.out -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/aims/socket.out -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/aims copying build/lib/ase/test/testdata/gpaw_expected_text_output -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/io creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/io/eon copying build/lib/ase/test/testdata/io/eon/multi.con -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/io/eon copying build/lib/ase/test/testdata/io/eon/single.con -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/io/eon copying build/lib/ase/test/testdata/lammpsdata_input.data -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata copying build/lib/ase/test/testdata/lammpslib_simple_input.data -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata copying build/lib/ase/test/testdata/large_atoms.magres -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/minerals copying build/lib/ase/test/testdata/minerals/cod_1010930.cif -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/minerals copying build/lib/ase/test/testdata/minerals/cod_1010995.cif -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/minerals copying build/lib/ase/test/testdata/minerals/cod_9001665.cif -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/minerals copying build/lib/ase/test/testdata/minerals/cod_9004112.cif -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/minerals copying build/lib/ase/test/testdata/minerals/cod_9004218.cif -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/minerals copying build/lib/ase/test/testdata/minerals/cod_9007640.cif -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/minerals copying build/lib/ase/test/testdata/minerals/cod_9007661.cif -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/minerals copying build/lib/ase/test/testdata/minerals/cod_9017338.cif -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/minerals copying build/lib/ase/test/testdata/nomad-images.nomad-json -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/nwchem copying build/lib/ase/test/testdata/nwchem/snippet_multipole_7.0.2-gcc.nwo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/nwchem copying build/lib/ase/test/testdata/nwchem/snippet_multipole_7.0.2-intel.nwo -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/nwchem copying build/lib/ase/test/testdata/onetep_include.dat -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata copying build/lib/ase/test/testdata/onetep_include_nested.dat -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata copying build/lib/ase/test/testdata/opls_structure_ext.xyz -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata copying build/lib/ase/test/testdata/qbox_04_md_ntc.reference.xml -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata copying build/lib/ase/test/testdata/qbox_test.xml -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata copying build/lib/ase/test/testdata/rotated_bz.png -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/siesta copying build/lib/ase/test/testdata/siesta/siesta.EIG -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/siesta creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/vasp copying build/lib/ase/test/testdata/vasp/OUTCAR_example_1 -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/vasp copying build/lib/ase/test/testdata/vasp/POSCAR_example_1 -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/vasp copying build/lib/ase/test/testdata/vasp/convergence_OUTCAR_n_y -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/vasp copying build/lib/ase/test/testdata/vasp/convergence_OUTCAR_y_n -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/vasp copying build/lib/ase/test/testdata/vasp/convergence_OUTCAR_y_y -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/vasp copying build/lib/ase/test/testdata/vasp/vasprun_dfpt.xml -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testdata/vasp copying build/lib/ase/test/pytest.ini -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_set_get_angle.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_scaled_positions.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_rotate_euler.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_rotate.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_permute_axes.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_momenta_velocities.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_mic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_h2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_get_angles.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_deprecated_get_set.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_compare_atoms.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_center_nonperiodic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_center.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_build.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms_instantiation.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms_info_copy.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms_indices.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms_getitem.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms_get_positions.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms_get_duplicates.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms_formula.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms_distance.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms_angle.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atoms.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atom_scaled_pos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/test_atom.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms copying build/lib/ase/test/atoms/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure copying build/lib/ase/test/bandstructure/test_resolve_custom_kpoints.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure copying build/lib/ase/test/bandstructure/test_bandstructure_transform_mcl.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure copying build/lib/ase/test/bandstructure/test_bandstructure_many.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure copying build/lib/ase/test/bandstructure/test_bandstructure_json.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure copying build/lib/ase/test/bandstructure/test_bandstructure.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure copying build/lib/ase/test/bandstructure/test_bandpath.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure copying build/lib/ase/test/bandstructure/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_standard_form.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_reduce.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_orcc_mcl.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_main.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_line_lattice.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_lattices.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_hex.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_eps.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_bravais_type_engine.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/test_2d_cell_pbc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais copying build/lib/ase/test/bravais/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/test_surface_terminations.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/test_surface_stack.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/test_surface.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/test_supercells.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/test_minimize_rotation_and_translation.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/test_connected.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/test_bulk.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/test_build_bulk.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/test_attach.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ copying build/lib/ase/test/build_/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_ creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/abinit copying build/lib/ase/test/calculator/abinit/test_main.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/abinit copying build/lib/ase/test/calculator/abinit/test_abinit_cmdline.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/abinit copying build/lib/ase/test/calculator/abinit/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/abinit creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/ace copying build/lib/ase/test/calculator/ace/test_ace_calculator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/ace copying build/lib/ase/test/calculator/ace/test_ace.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/ace creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/aims copying build/lib/ase/test/calculator/aims/test_version.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/aims copying build/lib/ase/test/calculator/aims/test_aims_interface.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/aims copying build/lib/ase/test/calculator/aims/test_H2O_aims.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/aims copying build/lib/ase/test/calculator/aims/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/aims creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/amber copying build/lib/ase/test/calculator/amber/test_amber.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/amber copying build/lib/ase/test/calculator/amber/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/amber creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/castep copying build/lib/ase/test/calculator/castep/test_castep_interface.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/castep copying build/lib/ase/test/calculator/castep/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/castep creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k copying build/lib/ase/test/calculator/cp2k/test_cp2k_stress.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k copying build/lib/ase/test/calculator/cp2k/test_cp2k_restart.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k copying build/lib/ase/test/calculator/cp2k/test_cp2k_many.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k copying build/lib/ase/test/calculator/cp2k/test_cp2k_dcd.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k copying build/lib/ase/test/calculator/cp2k/test_cp2k_H2_None.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k copying build/lib/ase/test/calculator/cp2k/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/crystal copying build/lib/ase/test/calculator/crystal/test_molecule.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/crystal copying build/lib/ase/test/calculator/crystal/test_graphene.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/crystal copying build/lib/ase/test/calculator/crystal/test_bulk.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/crystal copying build/lib/ase/test/calculator/crystal/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/crystal creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demon copying build/lib/ase/test/calculator/demon/test_h2o_xas_xes.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demon copying build/lib/ase/test/calculator/demon/test_h2o.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demon copying build/lib/ase/test/calculator/demon/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demon creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demonnano copying build/lib/ase/test/calculator/demonnano/test_h2o.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demonnano creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb copying build/lib/ase/test/calculator/dftb/test_xtb_static.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb copying build/lib/ase/test/calculator/dftb/test_dipole.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb copying build/lib/ase/test/calculator/dftb/test_dftb_relax_surface.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb copying build/lib/ase/test/calculator/dftb/test_dftb_relax_dimer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb copying build/lib/ase/test/calculator/dftb/test_dftb_relax_bulk.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb copying build/lib/ase/test/calculator/dftb/test_dftb_bandstructure.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb copying build/lib/ase/test/calculator/dftb/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dmol copying build/lib/ase/test/calculator/dmol/test_water_dmol.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dmol copying build/lib/ase/test/calculator/dmol/test_Al_dmol.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dmol copying build/lib/ase/test/calculator/dmol/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dmol creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/elk copying build/lib/ase/test/calculator/elk/test_elk.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/elk copying build/lib/ase/test/calculator/elk/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/elk creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/espresso copying build/lib/ase/test/calculator/espresso/test_espresso.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/espresso copying build/lib/ase/test/calculator/espresso/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/espresso creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/exciting copying build/lib/ase/test/calculator/exciting/test_runner.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/exciting copying build/lib/ase/test/calculator/exciting/test_exciting.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/exciting copying build/lib/ase/test/calculator/exciting/conftest.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/exciting copying build/lib/ase/test/calculator/exciting/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/exciting creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gamess_us copying build/lib/ase/test/calculator/gamess_us/test_gamess_us.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gamess_us copying build/lib/ase/test/calculator/gamess_us/test_basis_ecp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gamess_us creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gaussian copying build/lib/ase/test/calculator/gaussian/test_water.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gaussian copying build/lib/ase/test/calculator/gaussian/test_optimizer_irc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gaussian copying build/lib/ase/test/calculator/gaussian/test_h2of.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gaussian copying build/lib/ase/test/calculator/gaussian/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gaussian creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gpaw_ copying build/lib/ase/test/calculator/gpaw_/test_wannier.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gpaw_ copying build/lib/ase/test/calculator/gpaw_/test_read_text_output.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gpaw_ copying build/lib/ase/test/calculator/gpaw_/test_no_spin_and_spin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gpaw_ copying build/lib/ase/test/calculator/gpaw_/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gpaw_ creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gromacs copying build/lib/ase/test/calculator/gromacs/test_gromacs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gromacs copying build/lib/ase/test/calculator/gromacs/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gromacs creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim copying build/lib/ase/test/calculator/kim/test_update_neighbor_parameters.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim copying build/lib/ase/test/calculator/kim/test_update_coords.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim copying build/lib/ase/test/calculator/kim/test_single_atom.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim copying build/lib/ase/test/calculator/kim/test_relax.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim copying build/lib/ase/test/calculator/kim/test_multi_neighlist.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim copying build/lib/ase/test/calculator/kim/test_modify_parameters.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim copying build/lib/ase/test/calculator/kim/test_energy_forces_stress.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim copying build/lib/ase/test/calculator/kim/test_cutoff_skin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim copying build/lib/ase/test/calculator/kim/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammps copying build/lib/ase/test/calculator/lammps/test_prism.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammps creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib copying build/lib/ase/test/calculator/lammpslib/test_lammpslib_small_nonperiodic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib copying build/lib/ase/test/calculator/lammpslib/test_lammpslib_simple.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib copying build/lib/ase/test/calculator/lammpslib/test_lammpslib_post_changebox_cmds.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib copying build/lib/ase/test/calculator/lammpslib/test_lammpslib_neighlist_bug.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib copying build/lib/ase/test/calculator/lammpslib/test_lammpslib_change_cell_bcs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib copying build/lib/ase/test/calculator/lammpslib/test_Pt_stress_cellopt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib copying build/lib/ase/test/calculator/lammpslib/conftest.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib copying build/lib/ase/test/calculator/lammpslib/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun copying build/lib/ase/test/calculator/lammpsrun/test_no_data_file_wrap.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun copying build/lib/ase/test/calculator/lammpsrun/test_lammps_units.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun copying build/lib/ase/test/calculator/lammpsrun/test_Pt_stress_cellopt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun copying build/lib/ase/test/calculator/lammpsrun/test_Pt_md_constraints_multistep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun copying build/lib/ase/test/calculator/lammpsrun/test_NaCl_minimize.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun copying build/lib/ase/test/calculator/lammpsrun/test_Ar_minimize.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun copying build/lib/ase/test/calculator/lammpsrun/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_version.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_stress.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_spin_symmetry.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_runmany.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_parser.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_multitask.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_h3o2m.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_eigenvalues.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_cmdline.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_broken_symmetry.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/test_nwchem_bands.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem copying build/lib/ase/test/calculator/nwchem/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/octopus copying build/lib/ase/test/calculator/octopus/test_big.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/octopus copying build/lib/ase/test/calculator/octopus/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/octopus creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/onetep copying build/lib/ase/test/calculator/onetep/test_onetep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/onetep copying build/lib/ase/test/calculator/onetep/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/onetep creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/openmx copying build/lib/ase/test/calculator/openmx/test_version.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/openmx copying build/lib/ase/test/calculator/openmx/test_md.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/openmx creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/plumed copying build/lib/ase/test/calculator/plumed/test_plumed.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/plumed copying build/lib/ase/test/calculator/plumed/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/plumed creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/psi4 copying build/lib/ase/test/calculator/psi4/test_psi4_HF_3_21G.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/psi4 creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/qchem copying build/lib/ase/test/calculator/qchem/test_qchem_calculator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/qchem copying build/lib/ase/test/calculator/qchem/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/qchem creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/lrtddft copying build/lib/ase/test/calculator/siesta/lrtddft/test_siesta_raman.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/lrtddft copying build/lib/ase/test/calculator/siesta/lrtddft/test_siesta_lrtddft.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/lrtddft copying build/lib/ase/test/calculator/siesta/lrtddft/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/lrtddft creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/CH4 copying build/lib/ase/test/calculator/siesta/test_scripts/CH4/script.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/CH4 copying build/lib/ase/test/calculator/siesta/test_scripts/CH4/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/CH4 creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Charge copying build/lib/ase/test/calculator/siesta/test_scripts/Charge/script.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Charge creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/H2 copying build/lib/ase/test/calculator/siesta/test_scripts/H2/script.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/H2 copying build/lib/ase/test/calculator/siesta/test_scripts/H2/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/H2 creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Na8 copying build/lib/ase/test/calculator/siesta/test_scripts/Na8/script.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Na8 copying build/lib/ase/test/calculator/siesta/test_scripts/Na8/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Na8 creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Si copying build/lib/ase/test/calculator/siesta/test_scripts/Si/script.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Si copying build/lib/ase/test/calculator/siesta/test_scripts/Si/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Si copying build/lib/ase/test/calculator/siesta/test_scripts/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts copying build/lib/ase/test/calculator/siesta/test_write_input.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta copying build/lib/ase/test/calculator/siesta/test_siesta_zmat.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta copying build/lib/ase/test/calculator/siesta/test_siesta_version.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta copying build/lib/ase/test/calculator/siesta/test_siesta_read_eigenvalues.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta copying build/lib/ase/test/calculator/siesta/test_fdf_io.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta copying build/lib/ase/test/calculator/siesta/test_dos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta copying build/lib/ase/test/calculator/siesta/test_bandstructure.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta copying build/lib/ase/test/calculator/siesta/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio copying build/lib/ase/test/calculator/socketio/test_socket_io_mpi_line.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio copying build/lib/ase/test/calculator/socketio/test_python_interface.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio copying build/lib/ase/test/calculator/socketio/test_ipi_protocol_bfgs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio copying build/lib/ase/test/calculator/socketio/test_integration.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio copying build/lib/ase/test/calculator/socketio/test_h2_stiffness.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_statpt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_reader.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_qmmm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_parameters.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_optimizer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_h3o2m.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_h2o.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_calculator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_au13.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_H2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/test_turbomole_2h2o.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole copying build/lib/ase/test/calculator/turbomole/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_version.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_xml.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_wdir.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_setup.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_potcar.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_kpoints.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_input.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_incar.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_get_dos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_freq.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_converge.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_co.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_check_state.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_charge.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_calculator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/test_vasp_Al_volrelax.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/filecmp_ignore_whitespace.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/conftest.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/vasp/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp copying build/lib/ase/test/calculator/test_ts09.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_traj.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_subprocess_calculator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_si_stress.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_polarizability.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_orca_qmmm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_orca.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_morse.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_mopac.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_lj.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_harmonic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_h2morse.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_h2_bond_force.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_h2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_gulp_opt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_gulp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_eam_run.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_eam.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_dftd3.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_command.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_ch4_energy.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_calculator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_bond_polarizability.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/test_al.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/conftest.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator copying build/lib/ase/test/calculator/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_supercell.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_standard_form.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_niggli_op.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_niggli_ndim.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_niggli.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_minkowski_reduce.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_conventional_map.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_cell_uncompletion.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_cell_conv.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_cell_completion.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/test_cell.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell copying build/lib/ase/test/cell/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_run.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_info.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_imports.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_exec.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_dimensionality.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_diff.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_convert.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_complete.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_bzplot.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_bandstructure.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/test_ag.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli copying build/lib/ase/test/cli/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_setpos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_repeat_FixAtoms.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_parameteric_constr.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_negativeindex.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_mirror.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_hookean_pbc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_hookean.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_getindices.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixsubsetcom.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixscaled.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixinternals.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixedmode.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixedline_fixedplane.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixcom.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixcartesian.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixbonds.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixbondlength_CO2_Au111.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fixatoms.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fix_symmetry.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_fix_bond_length_mic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_external_force.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/test_CO2linear_Au111.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints copying build/lib/ase/test/constraints/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_update.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_table.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_sqlite.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_sql_db_ext_tables.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_row.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_o2b2o.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_mysql.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_metadata.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_jsondb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_db_web.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_db2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_db.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/test_cli.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/conftest.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db copying build/lib/ase/test/db/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_monoclinic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_min_distance_monkhorst_pack.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_kpts_size_offsets.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_kpt_density_monkhorst_pack.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_interpolate.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_hex.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_dos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_bz.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_bee.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/test_bandgap.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft copying build/lib/ase/test/dft/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt copying build/lib/ase/test/emt/test_emt_stress.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt copying build/lib/ase/test/emt/test_emt_h3o2m.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt copying build/lib/ase/test/emt/test_emt2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt copying build/lib/ase/test/emt/test_emt1.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt copying build/lib/ase/test/emt/test_emt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt copying build/lib/ase/test/emt/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/filter copying build/lib/ase/test/filter/test_strain_emt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/filter copying build/lib/ase/test/filter/test_strain.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/filter copying build/lib/ase/test/filter/test_filter.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/filter copying build/lib/ase/test/filter/test_cellfilter.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/filter creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/aims copying build/lib/ase/test/fio/aims/test_write_control.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/aims copying build/lib/ase/test/fio/aims/test_geometry.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/aims copying build/lib/ase/test/fio/aims/test_aims_out_chunks.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/aims copying build/lib/ase/test/fio/aims/test_aims_out.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/aims creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/castep copying build/lib/ase/test/fio/castep/test_read_bands.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/castep copying build/lib/ase/test/fio/castep/test_castep_reader.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/castep creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/exciting copying build/lib/ase/test/fio/exciting/test_exciting.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/exciting copying build/lib/ase/test/fio/exciting/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/exciting creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp copying build/lib/ase/test/fio/vasp/test_vasp_poscar.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp copying build/lib/ase/test/fio/vasp/test_vasp_outcar_parsers.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp copying build/lib/ase/test/fio/vasp/test_vasp_out.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp copying build/lib/ase/test/fio/vasp/test_read_vasp_xml.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp copying build/lib/ase/test/fio/vasp/test_poscar.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp copying build/lib/ase/test/fio/vasp/test_incar_writer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp copying build/lib/ase/test/fio/test_xyz.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_xsf_spec.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_xsd_bond.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_wout.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_vasp_structure.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_v_sim.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_ulm_dummy.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_ulm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_turbomole.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_trajectory_heterogeneous.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_trajectory.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_traj_bytesio.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_siesta.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_sdf.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_rmc6f.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_res.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_readwrite_errors.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_qbox.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_pycodcif_read.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_proteindatabank.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_prismatic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_povray.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_pickle_bundle_trajectory.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_pdb_extra.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_pdb_cell_io.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_parallel.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_orca.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_opls.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_openmx.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_onetep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_oldtraj.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_oi.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_octopus.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_nwchem.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_nomad.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_netcdftrajectory.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_mustem.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_match_magic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_magres.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_magmom.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_lammpsdump.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_jsonio_atoms.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_jsonio.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_json_arrays.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_iread_path.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_ioformats.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_info.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_gpumd.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_gpaw.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_gen.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_gaussian_out.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_gaussian_gjf_input.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_gaussian.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_formats.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_fileobj.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_extxyz.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_external_io_formats.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_espresso_ph.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_eon_readwrite.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_eon_multi_image_read.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_elk.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_dmol.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_dlp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_dftb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_cube.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_compression.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_cjson.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_cifblock.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_cif.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_cfg.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_castep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_atoms_bytes.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_animate.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_ace.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/test_abinit.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/conftest.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio copying build/lib/ase/test/fio/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_utils_ff_vdw.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_tipnp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_tip4p.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_rattle_linear.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_rattle.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_qmmm_acn.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_qmmm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_forceqmmm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_counterions.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_combine_mm2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_combine_mm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_aic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/test_acn.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields copying build/lib/ase/test/forcefields/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_standardcomparator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_slab_operators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_particle_operators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_particle_mutations.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_particle_comparators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_mutations.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_film_operators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_element_operators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_database_logic.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_cutandsplicepairing.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_create_database.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_chain_operators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_bulk_operators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_basic_example_main_run.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/test_add_candidates.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga copying build/lib/ase/test/ga/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry copying build/lib/ase/test/geometry/test_geometry_rdf.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry copying build/lib/ase/test/geometry/test_geometry_derivatives.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry copying build/lib/ase/test/geometry/test_geometry.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry copying build/lib/ase/test/geometry/test_distance.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry copying build/lib/ase/test/geometry/test_dimensionality.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry copying build/lib/ase/test/geometry/test_analysis.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry copying build/lib/ase/test/geometry/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/gui copying build/lib/ase/test/gui/test_run.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/gui copying build/lib/ase/test/gui/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/gui creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata copying build/lib/ase/test/lammpsdata/test_write_and_read.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata copying build/lib/ase/test/lammpsdata/test_read_connectivity.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata copying build/lib/ase/test/lammpsdata/test_lammpsdata_write.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata copying build/lib/ase/test/lammpsdata/test_lammpsdata_read.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata copying build/lib/ase/test/lammpsdata/parse_lammps_data_file.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata copying build/lib/ase/test/lammpsdata/conftest.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata copying build/lib/ase/test/lammpsdata/comparison.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata copying build/lib/ase/test/lammpsdata/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_verlet_thermostats_asap.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_velocity_distribution.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_phonon_md_init.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_nvt_npt.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_md_logger_interval.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_md_logger.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_md.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_maxwellboltzmann.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_langevin_switching.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_langevin_com.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_langevin_asapcompat.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_idealgas.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_fixrotation.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_ce_potentiostat.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_ce_logging.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_ce_curvature.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/test_CO2linear_Au111_langevin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md copying build/lib/ase/test/md/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/test_shared_calculator_neb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/test_precon_neb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/test_neb_tr.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/test_interpolate_images.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/test_idpp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/test_dynamic_neb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/test_autoneb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/test_COCu111_2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/test_COCu111.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb copying build/lib/ase/test/neb/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neighbor copying build/lib/ase/test/neighbor/test_neighbor_kernel.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neighbor copying build/lib/ase/test/neighbor/test_neighbor_initialization.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neighbor copying build/lib/ase/test/neighbor/test_neighbor.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neighbor copying build/lib/ase/test/neighbor/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neighbor creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_replay.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_optimizers.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_optimizer_restart.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_optimize_stepwise.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_nsteps.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_minimahop.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_maxstep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_fire2.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_fire.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_climb_fix_internals.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_cellawarebfgs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/test_bad_restart.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize copying build/lib/ase/test/optimize/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon copying build/lib/ase/test/precon/test_unitcellfilter.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon copying build/lib/ase/test/precon/test_smallcell.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon copying build/lib/ase/test/precon/test_precon_assembly.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon copying build/lib/ase/test/precon/test_lbfgs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon copying build/lib/ase/test/precon/test_ff_and_precon_c60.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon copying build/lib/ase/test/precon/test_amin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon copying build/lib/ase/test/precon/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup copying build/lib/ase/test/spacegroup/test_spacegroup_utils.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup copying build/lib/ase/test/spacegroup/test_spacegroup_crystal.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup copying build/lib/ase/test/spacegroup/test_spacegroup.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup copying build/lib/ase/test/spacegroup/test_space_group_data.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup copying build/lib/ase/test/spacegroup/test_minerals.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spectrum copying build/lib/ase/test/spectrum/test_dosdata.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spectrum copying build/lib/ase/test/spectrum/test_doscollection.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spectrum copying build/lib/ase/test/spectrum/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spectrum creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/standardization copying build/lib/ase/test/standardization/test_properties.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/standardization copying build/lib/ase/test/standardization/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/standardization creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/transport copying build/lib/ase/test/transport/test_transport_calculator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/transport copying build/lib/ase/test/transport/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/transport creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_vibrations_example.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_vib.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_profeta_albrecht.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_placzek.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_pickle2json.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_franck_condon.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_folding.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_combine.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_bond_polarizability_raman.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/test_albrecht.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/vibrations/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations copying build/lib/ase/test/utils.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/testsuite.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_zmatrix.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_xwopen.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_xrdebye.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_x3d.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_versionnumber.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_util.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_units.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_timing.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_things.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_thermochemistry.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_symbols.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_structure_comparator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_stress.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_stm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_springcalc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_singlepointcalc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_singlepoint_dft_calc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_s22.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_root_surf.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_quaternions.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_pubchem.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_ptable.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_properties.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_pourbaix.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_potential_energies.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_phonons.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_phasediagram.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_pathlib_support.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_parsemath.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_nwchem_writer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_noncollinear.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_mpi.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_mixingcalc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_minimum_image_convention.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_matplotlib_plot.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_makebandpath.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_loggingcalc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_lock.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_linesearch_maxstep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_lattice_lindep.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_kpts2kpts.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_kpts.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_issue276.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_isotopes.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_imports.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_hcp.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_gromacs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_grid_slice.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_formula.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_forcecurve.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_filecache.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_external_viewer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_example.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_eos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_dos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_doctests.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_distmom.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_dimer_method.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_dimer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_diffusion_coefficient.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_dependency_list.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_cutoffs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_cluster.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_checkpoint.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_calculator_label.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_calculator_equal.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_calc_properties.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_calc_outputs_big.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_basin.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_bandpath_kpts_axis.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/test_bader.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/factories.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/conftest.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test copying build/lib/ase/test/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport copying build/lib/ase/transport/tools.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport copying build/lib/ase/transport/stm.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport copying build/lib/ase/transport/selfenergy.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport copying build/lib/ase/transport/greenfunction.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport copying build/lib/ase/transport/calculators.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport copying build/lib/ase/transport/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/xrdebye.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/timing.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/structure_comparator.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/sphinx.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/ptable.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/plugins.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/plotting.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/parsemath.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/newrelease.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/linesearcharmijo.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/linesearch.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/forcecurve.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/filecache.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/ff.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/deltacodesdft.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/cube.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/checkimports.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/cext.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/build_web_page.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/arraywrapper.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/abc.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils copying build/lib/ase/utils/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/vibrations.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/resonant_raman.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/raman.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/placzek.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/pickle2json.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/infrared.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/franck_condon.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/data.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/albrecht.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations copying build/lib/ase/vibrations/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations creating /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize copying build/lib/ase/visualize/x3d.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize copying build/lib/ase/visualize/viewers.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize copying build/lib/ase/visualize/sage.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize copying build/lib/ase/visualize/plot.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize copying build/lib/ase/visualize/paraview_script.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize copying build/lib/ase/visualize/ngl.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize copying build/lib/ase/visualize/mlab.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize copying build/lib/ase/visualize/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize copying build/lib/ase/units.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/thermochemistry.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/symbols.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/stress.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/quaternions.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/phonons.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/phasediagram.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/parallel.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/outputs.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/nomad.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/neighborlist.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/neb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/formula.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/filters.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/eos.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/dyneb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/dimer.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/dependencies.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/constraints.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/config.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/codes.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/cell.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/autoneb.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/atoms.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/atom.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/__main__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase copying build/lib/ase/__init__.py -> /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/tube.py to tube.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/tools.py to tools.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/surfaces_with_termination.py to surfaces_with_termination.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/surface.py to surface.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/supercells.py to supercells.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/rotate.py to rotate.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/root.py to root.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/ribbon.py to ribbon.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/niggli.py to niggli.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/molecule.py to molecule.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/general_surface.py to general_surface.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/connected.py to connected.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/bulk.py to bulk.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/attach.py to attach.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/demon/demon_io.py to demon_io.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/demon/demon.py to demon.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/demon/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/exciting/runner.py to runner.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/exciting/exciting.py to exciting.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/exciting/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim/neighborlist.py to neighborlist.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim/kimpy_wrappers.py to kimpy_wrappers.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim/kimmodel.py to kimmodel.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim/kim.py to kim.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim/exceptions.py to exceptions.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim/calculators.py to calculators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/kim/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps/unitconvert_constants.py to unitconvert_constants.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps/unitconvert.py to unitconvert.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps/inputwriter.py to inputwriter.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps/coordinatetransform.py to coordinatetransform.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammps/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx/writer.py to writer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx/reader.py to reader.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx/parameters.py to parameters.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx/openmx.py to openmx.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx/dos.py to dos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx/default_settings.py to default_settings.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/openmx/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta/siesta_lrtddft.py to siesta_lrtddft.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta/siesta.py to siesta.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta/parameters.py to parameters.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta/import_ion_xml.py to import_ion_xml.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/siesta/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole/writer.py to writer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole/turbomole.py to turbomole.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole/reader.py to reader.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole/parameters.py to parameters.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole/executor.py to executor.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/turbomole/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp/vasp_data.py to vasp_data.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp/vasp_auxiliary.py to vasp_auxiliary.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp/vasp2.py to vasp2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp/vasp.py to vasp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp/setups.py to setups.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp/interactive.py to interactive.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp/create_input.py to create_input.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vasp/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/vdwcorrection.py to vdwcorrection.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/tip4p.py to tip4p.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/tip3p.py to tip3p.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/test.py to test.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/subprocesscalculator.py to subprocesscalculator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/socketio.py to socketio.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/singlepoint.py to singlepoint.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/qmmm.py to qmmm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/qchem.py to qchem.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/psi4.py to psi4.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/polarizability.py to polarizability.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/plumed.py to plumed.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/orca.py to orca.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/onetep.py to onetep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/octopus.py to octopus.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/nwchem.py to nwchem.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/names.py to names.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/morse.py to morse.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/mopac.py to mopac.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/mixing.py to mixing.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/loggingcalc.py to loggingcalc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lj.py to lj.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammpsrun.py to lammpsrun.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/lammpslib.py to lammpslib.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/idealgas.py to idealgas.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/harmonic.py to harmonic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/h2morse.py to h2morse.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/gulp.py to gulp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/gromacs.py to gromacs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/genericfileio.py to genericfileio.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/gaussian.py to gaussian.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/gamess_us.py to gamess_us.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/fleur.py to fleur.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/ff.py to ff.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/excitation_list.py to excitation_list.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/espresso.py to espresso.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/emt.py to emt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/elk.py to elk.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/eam.py to eam.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/dmol.py to dmol.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/dftd3.py to dftd3.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/dftb.py to dftb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/demonnano.py to demonnano.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/crystal.py to crystal.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/cp2k.py to cp2k.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/counterions.py to counterions.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/combine_mm.py to combine_mm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/checkpoint.py to checkpoint.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/castep.py to castep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/calculator.py to calculator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/bond_polarizability.py to bond_polarizability.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/amber.py to amber.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/aims.py to aims.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/acn.py to acn.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/acemolecule.py to acemolecule.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/abinit.py to abinit.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/abc.py to abc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/calculators/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/ulm.py to ulm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/template.py to template.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/run.py to run.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/reciprocal.py to reciprocal.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/nomadget.py to nomadget.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/nomad.py to nomad.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/nebplot.py to nebplot.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/main.py to main.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/info.py to info.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/find.py to find.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/exec.py to exec.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/dimensionality.py to dimensionality.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/diff.py to diff.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/db.py to db.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/convert.py to convert.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/completion.py to completion.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/complete.py to complete.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/build.py to build.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/band_structure.py to band_structure.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cli/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/wulff.py to wulff.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/util.py to util.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/octahedron.py to octahedron.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/icosahedron.py to icosahedron.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/hexagonal.py to hexagonal.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/factory.py to factory.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/decahedron.py to decahedron.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/cubic.py to cubic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/compounds.py to compounds.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/cluster.py to cluster.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/base.py to base.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cluster/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections/create.py to create.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections/collection.py to collection.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/collections/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/vdw_alvarez.py to vdw_alvarez.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/vdw.py to vdw.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/s22.py to s22.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/pubchem.py to pubchem.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/isotopes.py to isotopes.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/g2_2.py to g2_2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/g2_1.py to g2_1.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/g2.py to g2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/extra_molecules.py to extra_molecules.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/dbh24.py to dbh24.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/colors.py to colors.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/cohesive_energies.py to cohesive_energies.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/cccbdb_ip.py to cccbdb_ip.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/data/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/web.py to web.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/table.py to table.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/sqlite.py to sqlite.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/row.py to row.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/project.py to project.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/postgresql.py to postgresql.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/mysql.py to mysql.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/jsondb.py to jsondb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/core.py to core.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/convert.py to convert.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/cli.py to cli.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/app.py to app.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/db/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/wannierstate.py to wannierstate.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/wannier.py to wannier.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/stm.py to stm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/pars_mbeefvdw.py to pars_mbeefvdw.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/pars_mbeef.py to pars_mbeef.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/pars_beefvdw.py to pars_beefvdw.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/kpoints.py to kpoints.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/dos.py to dos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/bz.py to bz.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/bee.py to bee.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/bandgap.py to bandgap.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/band_structure.py to band_structure.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dft/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/utilities.py to utilities.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/startgenerator.py to startgenerator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/standardmutations.py to standardmutations.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/standard_comparators.py to standard_comparators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/soft_mutation.py to soft_mutation.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/slab_operators.py to slab_operators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/relax_attaches.py to relax_attaches.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/population.py to population.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/pbs_queue_run.py to pbs_queue_run.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/particle_mutations.py to particle_mutations.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/particle_crossovers.py to particle_crossovers.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/particle_comparator.py to particle_comparator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/parallellocalrun.py to parallellocalrun.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/ofp_comparator.py to ofp_comparator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/offspring_creator.py to offspring_creator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/multiprocessingrun.py to multiprocessingrun.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/element_mutations.py to element_mutations.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/element_crossovers.py to element_crossovers.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/data.py to data.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/cutandsplicepairing.py to cutandsplicepairing.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/convergence.py to convergence.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/bulk_utilities.py to bulk_utilities.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/bulk_startgenerator.py to bulk_startgenerator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/bulk_mutations.py to bulk_mutations.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/bulk_crossovers.py to bulk_crossovers.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/ga/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality/topology_scaling.py to topology_scaling.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality/rank_determination.py to rank_determination.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality/isolation.py to isolation.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality/interval_analysis.py to interval_analysis.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality/disjoint_set.py to disjoint_set.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality/bond_generator.py to bond_generator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/dimensionality/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/rdf.py to rdf.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/minkowski_reduction.py to minkowski_reduction.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/geometry.py to geometry.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/distance.py to distance.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/cell.py to cell.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/bravais_type_engine.py to bravais_type_engine.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/analysis.py to analysis.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/geometry/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/widgets.py to widgets.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/view.py to view.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/utils.py to utils.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/ui.py to ui.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/surfaceslab.py to surfaceslab.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/status.py to status.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/settings.py to settings.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/save.py to save.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/rotate.py to rotate.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/repeat.py to repeat.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/render.py to render.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/quickinfo.py to quickinfo.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/pipe.py to pipe.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/nanotube.py to nanotube.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/nanoparticle.py to nanoparticle.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/movie.py to movie.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/modify.py to modify.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/images.py to images.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/i18n.py to i18n.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/gui.py to gui.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/graphs.py to graphs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/defaults.py to defaults.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/constraints.py to constraints.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/colors.py to colors.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/clipboard.py to clipboard.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/celleditor.py to celleditor.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/ag.py to ag.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/add.py to add.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/castep/castep_reader.py to castep_reader.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/castep/castep_input_file.py to castep_input_file.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/castep/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/espresso_namelist/namelist.py to namelist.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/espresso_namelist/keys.py to keys.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/espresso_namelist/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem/parser.py to parser.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem/nwwriter.py to nwwriter.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem/nwreader_in.py to nwreader_in.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem/nwreader.py to nwreader.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nwchem/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/octopus/output.py to output.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/octopus/input.py to input.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/octopus/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/vasp_parsers/vasp_outcar_parsers.py to vasp_outcar_parsers.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/vasp_parsers/incar_writer.py to incar_writer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/vasp_parsers/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/zmatrix.py to zmatrix.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/xyz.py to xyz.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/xtd.py to xtd.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/xsf.py to xsf.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/xsd.py to xsd.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/x3d.py to x3d.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/wien2k.py to wien2k.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/wannier90.py to wannier90.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/vtkxml.py to vtkxml.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/vasp.py to vasp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/v_sim.py to v_sim.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/utils.py to utils.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/ulm.py to ulm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/turbomole.py to turbomole.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/trajectory.py to trajectory.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/sys.py to sys.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/siesta_output.py to siesta_output.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/siesta_input.py to siesta_input.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/siesta.py to siesta.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/sdf.py to sdf.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/rmc6f.py to rmc6f.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/res.py to res.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/qbox.py to qbox.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/py.py to py.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/proteindatabank.py to proteindatabank.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/prismatic.py to prismatic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/pov.py to pov.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/png.py to png.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/pickletrajectory.py to pickletrajectory.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/orca.py to orca.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/opls.py to opls.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/onetep.py to onetep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/nomad_json.py to nomad_json.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/netcdftrajectory.py to netcdftrajectory.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/mustem.py to mustem.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/mol.py to mol.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/magres.py to magres.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/lammpsrun.py to lammpsrun.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/lammpsdata.py to lammpsdata.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/jsv.py to jsv.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/jsonio.py to jsonio.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/gromos.py to gromos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/gromacs.py to gromacs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/gpw.py to gpw.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/gpumd.py to gpumd.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/gpaw_out.py to gpaw_out.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/gen.py to gen.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/gaussian.py to gaussian.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/gamess_us.py to gamess_us.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/formats.py to formats.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/findsym.py to findsym.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/extxyz.py to extxyz.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/exciting.py to exciting.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/espresso.py to espresso.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/eps.py to eps.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/eon.py to eon.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/elk.py to elk.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/dmol.py to dmol.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/dlp4.py to dlp4.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/dftb.py to dftb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/db.py to db.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/dacapo.py to dacapo.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/cube.py to cube.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/crystal.py to crystal.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/cp2k.py to cp2k.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/cmdft.py to cmdft.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/cjson.py to cjson.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/cif_unicode.py to cif_unicode.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/cif.py to cif.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/cfg.py to cfg.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/bytes.py to bytes.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/bundletrajectory.py to bundletrajectory.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/bundlemanipulate.py to bundlemanipulate.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/bader.py to bader.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/animation.py to animation.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/aims.py to aims.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/aff.py to aff.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/acemolecule.py to acemolecule.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/abinit.py to abinit.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/io/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice/triclinic.py to triclinic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice/tetragonal.py to tetragonal.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice/orthorhombic.py to orthorhombic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice/monoclinic.py to monoclinic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice/hexagonal.py to hexagonal.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice/cubic.py to cubic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice/compounds.py to compounds.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice/bravais.py to bravais.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/lattice/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/verlet.py to verlet.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/velocitydistribution.py to velocitydistribution.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/switch_langevin.py to switch_langevin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/nvtberendsen.py to nvtberendsen.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/nptberendsen.py to nptberendsen.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/npt.py to npt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/md.py to md.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/logger.py to logger.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/langevin.py to langevin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/fix.py to fix.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/contour_exploration.py to contour_exploration.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/andersen.py to andersen.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/analysis.py to analysis.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/md/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep/neb.py to neb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep/dyneb.py to dyneb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep/dimer.py to dimer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep/autoneb.py to autoneb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/mep/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin/prior.py to prior.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin/kernel.py to kernel.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin/gpmin.py to gpmin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin/gp.py to gp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/gpmin/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon/precon.py to precon.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon/neighbors.py to neighbors.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon/lbfgs.py to lbfgs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon/fire.py to fire.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/precon/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test/test.py to test.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test/systems.py to systems.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test/neb.py to neb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test/generate_rst.py to generate_rst.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test/analyze.py to analyze.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/test/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/sciopt.py to sciopt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/optimize.py to optimize.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/oldqn.py to oldqn.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/ode.py to ode.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/minimahopping.py to minimahopping.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/mdmin.py to mdmin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/lbfgs.py to lbfgs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/fire2.py to fire2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/fire.py to fire.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/climbfixinternals.py to climbfixinternals.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/cellawarebfgs.py to cellawarebfgs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/bfgslinesearch.py to bfgslinesearch.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/bfgs.py to bfgs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/basin.py to basin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/optimize/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup/xtal.py to xtal.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup/utils.py to utils.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup/symmetrize.py to symmetrize.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup/spacegroup.py to spacegroup.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup/crystal_data.py to crystal_data.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spacegroup/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spectrum/dosdata.py to dosdata.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spectrum/doscollection.py to doscollection.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spectrum/band_structure.py to band_structure.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/spectrum/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_set_get_angle.py to test_set_get_angle.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_scaled_positions.py to test_scaled_positions.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_rotate_euler.py to test_rotate_euler.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_rotate.py to test_rotate.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_permute_axes.py to test_permute_axes.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_momenta_velocities.py to test_momenta_velocities.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_mic.py to test_mic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_h2.py to test_h2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_get_angles.py to test_get_angles.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_deprecated_get_set.py to test_deprecated_get_set.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_compare_atoms.py to test_compare_atoms.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_center_nonperiodic.py to test_center_nonperiodic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_center.py to test_center.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_build.py to test_build.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms_instantiation.py to test_atoms_instantiation.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms_info_copy.py to test_atoms_info_copy.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms_indices.py to test_atoms_indices.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms_getitem.py to test_atoms_getitem.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms_get_positions.py to test_atoms_get_positions.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms_get_duplicates.py to test_atoms_get_duplicates.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms_formula.py to test_atoms_formula.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms_distance.py to test_atoms_distance.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms_angle.py to test_atoms_angle.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atoms.py to test_atoms.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atom_scaled_pos.py to test_atom_scaled_pos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/test_atom.py to test_atom.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/atoms/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure/test_resolve_custom_kpoints.py to test_resolve_custom_kpoints.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure/test_bandstructure_transform_mcl.py to test_bandstructure_transform_mcl.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure/test_bandstructure_many.py to test_bandstructure_many.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure/test_bandstructure_json.py to test_bandstructure_json.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure/test_bandstructure.py to test_bandstructure.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure/test_bandpath.py to test_bandpath.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bandstructure/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_standard_form.py to test_standard_form.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_reduce.py to test_reduce.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_orcc_mcl.py to test_orcc_mcl.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_main.py to test_main.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_line_lattice.py to test_line_lattice.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_lattices.py to test_lattices.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_hex.py to test_hex.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_eps.py to test_eps.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_bravais_type_engine.py to test_bravais_type_engine.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/test_2d_cell_pbc.py to test_2d_cell_pbc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/bravais/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/test_surface_terminations.py to test_surface_terminations.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/test_surface_stack.py to test_surface_stack.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/test_surface.py to test_surface.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/test_supercells.py to test_supercells.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/test_minimize_rotation_and_translation.py to test_minimize_rotation_and_translation.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/test_connected.py to test_connected.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/test_bulk.py to test_bulk.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/test_build_bulk.py to test_build_bulk.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/test_attach.py to test_attach.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/build_/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/abinit/test_main.py to test_main.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/abinit/test_abinit_cmdline.py to test_abinit_cmdline.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/abinit/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/ace/test_ace_calculator.py to test_ace_calculator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/ace/test_ace.py to test_ace.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/aims/test_version.py to test_version.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/aims/test_aims_interface.py to test_aims_interface.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/aims/test_H2O_aims.py to test_H2O_aims.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/aims/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/amber/test_amber.py to test_amber.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/amber/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/castep/test_castep_interface.py to test_castep_interface.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/castep/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k/test_cp2k_stress.py to test_cp2k_stress.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k/test_cp2k_restart.py to test_cp2k_restart.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k/test_cp2k_many.py to test_cp2k_many.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k/test_cp2k_dcd.py to test_cp2k_dcd.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k/test_cp2k_H2_None.py to test_cp2k_H2_None.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/cp2k/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/crystal/test_molecule.py to test_molecule.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/crystal/test_graphene.py to test_graphene.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/crystal/test_bulk.py to test_bulk.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/crystal/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demon/test_h2o_xas_xes.py to test_h2o_xas_xes.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demon/test_h2o.py to test_h2o.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demon/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/demonnano/test_h2o.py to test_h2o.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb/test_xtb_static.py to test_xtb_static.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb/test_dipole.py to test_dipole.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb/test_dftb_relax_surface.py to test_dftb_relax_surface.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb/test_dftb_relax_dimer.py to test_dftb_relax_dimer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb/test_dftb_relax_bulk.py to test_dftb_relax_bulk.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb/test_dftb_bandstructure.py to test_dftb_bandstructure.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dftb/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dmol/test_water_dmol.py to test_water_dmol.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dmol/test_Al_dmol.py to test_Al_dmol.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/dmol/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/elk/test_elk.py to test_elk.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/elk/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/espresso/test_espresso.py to test_espresso.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/espresso/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/exciting/test_runner.py to test_runner.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/exciting/test_exciting.py to test_exciting.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/exciting/conftest.py to conftest.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/exciting/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gamess_us/test_gamess_us.py to test_gamess_us.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gamess_us/test_basis_ecp.py to test_basis_ecp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gaussian/test_water.py to test_water.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gaussian/test_optimizer_irc.py to test_optimizer_irc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gaussian/test_h2of.py to test_h2of.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gaussian/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gpaw_/test_wannier.py to test_wannier.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gpaw_/test_read_text_output.py to test_read_text_output.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gpaw_/test_no_spin_and_spin.py to test_no_spin_and_spin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gpaw_/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gromacs/test_gromacs.py to test_gromacs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/gromacs/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim/test_update_neighbor_parameters.py to test_update_neighbor_parameters.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim/test_update_coords.py to test_update_coords.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim/test_single_atom.py to test_single_atom.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim/test_relax.py to test_relax.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim/test_multi_neighlist.py to test_multi_neighlist.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim/test_modify_parameters.py to test_modify_parameters.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim/test_energy_forces_stress.py to test_energy_forces_stress.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim/test_cutoff_skin.py to test_cutoff_skin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/kim/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammps/test_prism.py to test_prism.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib/test_lammpslib_small_nonperiodic.py to test_lammpslib_small_nonperiodic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib/test_lammpslib_simple.py to test_lammpslib_simple.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib/test_lammpslib_post_changebox_cmds.py to test_lammpslib_post_changebox_cmds.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib/test_lammpslib_neighlist_bug.py to test_lammpslib_neighlist_bug.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib/test_lammpslib_change_cell_bcs.py to test_lammpslib_change_cell_bcs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib/test_Pt_stress_cellopt.py to test_Pt_stress_cellopt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib/conftest.py to conftest.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpslib/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun/test_no_data_file_wrap.py to test_no_data_file_wrap.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun/test_lammps_units.py to test_lammps_units.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun/test_Pt_stress_cellopt.py to test_Pt_stress_cellopt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun/test_Pt_md_constraints_multistep.py to test_Pt_md_constraints_multistep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun/test_NaCl_minimize.py to test_NaCl_minimize.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun/test_Ar_minimize.py to test_Ar_minimize.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/lammpsrun/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_version.py to test_nwchem_version.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_stress.py to test_nwchem_stress.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_spin_symmetry.py to test_nwchem_spin_symmetry.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_runmany.py to test_nwchem_runmany.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_parser.py to test_nwchem_parser.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_multitask.py to test_nwchem_multitask.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_h3o2m.py to test_nwchem_h3o2m.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_eigenvalues.py to test_nwchem_eigenvalues.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_cmdline.py to test_nwchem_cmdline.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_broken_symmetry.py to test_nwchem_broken_symmetry.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/test_nwchem_bands.py to test_nwchem_bands.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/nwchem/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/octopus/test_big.py to test_big.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/octopus/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/onetep/test_onetep.py to test_onetep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/onetep/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/openmx/test_version.py to test_version.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/openmx/test_md.py to test_md.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/plumed/test_plumed.py to test_plumed.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/plumed/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/psi4/test_psi4_HF_3_21G.py to test_psi4_HF_3_21G.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/qchem/test_qchem_calculator.py to test_qchem_calculator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/qchem/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/lrtddft/test_siesta_raman.py to test_siesta_raman.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/lrtddft/test_siesta_lrtddft.py to test_siesta_lrtddft.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/lrtddft/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/CH4/script.py to script.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/CH4/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Charge/script.py to script.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/H2/script.py to script.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/H2/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Na8/script.py to script.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Na8/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Si/script.py to script.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/Si/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_scripts/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_write_input.py to test_write_input.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_siesta_zmat.py to test_siesta_zmat.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_siesta_version.py to test_siesta_version.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_siesta_read_eigenvalues.py to test_siesta_read_eigenvalues.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_fdf_io.py to test_fdf_io.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_dos.py to test_dos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/test_bandstructure.py to test_bandstructure.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/siesta/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio/test_socket_io_mpi_line.py to test_socket_io_mpi_line.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio/test_python_interface.py to test_python_interface.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio/test_ipi_protocol_bfgs.py to test_ipi_protocol_bfgs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio/test_integration.py to test_integration.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/socketio/test_h2_stiffness.py to test_h2_stiffness.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_statpt.py to test_turbomole_statpt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_reader.py to test_turbomole_reader.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_qmmm.py to test_turbomole_qmmm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_parameters.py to test_turbomole_parameters.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_optimizer.py to test_turbomole_optimizer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_h3o2m.py to test_turbomole_h3o2m.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_h2o.py to test_turbomole_h2o.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_calculator.py to test_turbomole_calculator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_au13.py to test_turbomole_au13.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_H2.py to test_turbomole_H2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/test_turbomole_2h2o.py to test_turbomole_2h2o.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/turbomole/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_version.py to test_version.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_xml.py to test_vasp_xml.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_wdir.py to test_vasp_wdir.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_setup.py to test_vasp_setup.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_potcar.py to test_vasp_potcar.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_kpoints.py to test_vasp_kpoints.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_input.py to test_vasp_input.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_incar.py to test_vasp_incar.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_get_dos.py to test_vasp_get_dos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_freq.py to test_vasp_freq.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_converge.py to test_vasp_converge.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_co.py to test_vasp_co.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_check_state.py to test_vasp_check_state.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_charge.py to test_vasp_charge.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py to test_vasp_calculator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/test_vasp_Al_volrelax.py to test_vasp_Al_volrelax.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/filecmp_ignore_whitespace.py to filecmp_ignore_whitespace.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/conftest.py to conftest.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/vasp/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_ts09.py to test_ts09.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_traj.py to test_traj.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_subprocess_calculator.py to test_subprocess_calculator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_si_stress.py to test_si_stress.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_polarizability.py to test_polarizability.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_orca_qmmm.py to test_orca_qmmm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_orca.py to test_orca.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_morse.py to test_morse.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_mopac.py to test_mopac.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_lj.py to test_lj.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_harmonic.py to test_harmonic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_h2morse.py to test_h2morse.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_h2_bond_force.py to test_h2_bond_force.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_h2.py to test_h2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_gulp_opt.py to test_gulp_opt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_gulp.py to test_gulp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_eam_run.py to test_eam_run.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_eam.py to test_eam.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_dftd3.py to test_dftd3.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_command.py to test_command.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_ch4_energy.py to test_ch4_energy.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_calculator.py to test_calculator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_bond_polarizability.py to test_bond_polarizability.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/test_al.py to test_al.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/conftest.py to conftest.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/calculator/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_supercell.py to test_supercell.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_standard_form.py to test_standard_form.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_niggli_op.py to test_niggli_op.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_niggli_ndim.py to test_niggli_ndim.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_niggli.py to test_niggli.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_minkowski_reduce.py to test_minkowski_reduce.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_conventional_map.py to test_conventional_map.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_cell_uncompletion.py to test_cell_uncompletion.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_cell_conv.py to test_cell_conv.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_cell_completion.py to test_cell_completion.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/test_cell.py to test_cell.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cell/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_run.py to test_run.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_info.py to test_info.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_imports.py to test_imports.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_exec.py to test_exec.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_dimensionality.py to test_dimensionality.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_diff.py to test_diff.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_convert.py to test_convert.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_complete.py to test_complete.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_bzplot.py to test_bzplot.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_bandstructure.py to test_bandstructure.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/test_ag.py to test_ag.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/cli/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_setpos.py to test_setpos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_repeat_FixAtoms.py to test_repeat_FixAtoms.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_parameteric_constr.py to test_parameteric_constr.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_negativeindex.py to test_negativeindex.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_mirror.py to test_mirror.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_hookean_pbc.py to test_hookean_pbc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_hookean.py to test_hookean.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_getindices.py to test_getindices.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixsubsetcom.py to test_fixsubsetcom.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixscaled.py to test_fixscaled.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixinternals.py to test_fixinternals.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixedmode.py to test_fixedmode.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixedline_fixedplane.py to test_fixedline_fixedplane.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixcom.py to test_fixcom.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixcartesian.py to test_fixcartesian.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixbonds.py to test_fixbonds.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixbondlength_CO2_Au111.py to test_fixbondlength_CO2_Au111.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fixatoms.py to test_fixatoms.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fix_symmetry.py to test_fix_symmetry.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_fix_bond_length_mic.py to test_fix_bond_length_mic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_external_force.py to test_external_force.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/test_CO2linear_Au111.py to test_CO2linear_Au111.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/constraints/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_update.py to test_update.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_table.py to test_table.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_sqlite.py to test_sqlite.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_sql_db_ext_tables.py to test_sql_db_ext_tables.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_row.py to test_row.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_o2b2o.py to test_o2b2o.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_mysql.py to test_mysql.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_metadata.py to test_metadata.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_jsondb.py to test_jsondb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_db_web.py to test_db_web.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_db2.py to test_db2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_db.py to test_db.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/test_cli.py to test_cli.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/conftest.py to conftest.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/db/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_monoclinic.py to test_monoclinic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_min_distance_monkhorst_pack.py to test_min_distance_monkhorst_pack.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_kpts_size_offsets.py to test_kpts_size_offsets.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_kpt_density_monkhorst_pack.py to test_kpt_density_monkhorst_pack.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_interpolate.py to test_interpolate.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_hex.py to test_hex.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_dos.py to test_dos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_bz.py to test_bz.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_bee.py to test_bee.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/test_bandgap.py to test_bandgap.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/dft/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt/test_emt_stress.py to test_emt_stress.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt/test_emt_h3o2m.py to test_emt_h3o2m.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt/test_emt2.py to test_emt2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt/test_emt1.py to test_emt1.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt/test_emt.py to test_emt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/emt/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/filter/test_strain_emt.py to test_strain_emt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/filter/test_strain.py to test_strain.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/filter/test_filter.py to test_filter.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/filter/test_cellfilter.py to test_cellfilter.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/aims/test_write_control.py to test_write_control.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/aims/test_geometry.py to test_geometry.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/aims/test_aims_out_chunks.py to test_aims_out_chunks.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/aims/test_aims_out.py to test_aims_out.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/castep/test_read_bands.py to test_read_bands.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/castep/test_castep_reader.py to test_castep_reader.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/exciting/test_exciting.py to test_exciting.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/exciting/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp/test_vasp_poscar.py to test_vasp_poscar.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp/test_vasp_outcar_parsers.py to test_vasp_outcar_parsers.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp/test_vasp_out.py to test_vasp_out.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp/test_read_vasp_xml.py to test_read_vasp_xml.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp/test_poscar.py to test_poscar.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/vasp/test_incar_writer.py to test_incar_writer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_xyz.py to test_xyz.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_xsf_spec.py to test_xsf_spec.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_xsd_bond.py to test_xsd_bond.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_wout.py to test_wout.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_vasp_structure.py to test_vasp_structure.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_v_sim.py to test_v_sim.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_ulm_dummy.py to test_ulm_dummy.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_ulm.py to test_ulm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_turbomole.py to test_turbomole.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_trajectory_heterogeneous.py to test_trajectory_heterogeneous.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_trajectory.py to test_trajectory.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_traj_bytesio.py to test_traj_bytesio.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_siesta.py to test_siesta.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_sdf.py to test_sdf.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_rmc6f.py to test_rmc6f.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_res.py to test_res.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_readwrite_errors.py to test_readwrite_errors.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_qbox.py to test_qbox.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_pycodcif_read.py to test_pycodcif_read.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_proteindatabank.py to test_proteindatabank.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_prismatic.py to test_prismatic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_povray.py to test_povray.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_pickle_bundle_trajectory.py to test_pickle_bundle_trajectory.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_pdb_extra.py to test_pdb_extra.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_pdb_cell_io.py to test_pdb_cell_io.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_parallel.py to test_parallel.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_orca.py to test_orca.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_opls.py to test_opls.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_openmx.py to test_openmx.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_onetep.py to test_onetep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_oldtraj.py to test_oldtraj.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_oi.py to test_oi.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_octopus.py to test_octopus.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_nwchem.py to test_nwchem.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_nomad.py to test_nomad.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_netcdftrajectory.py to test_netcdftrajectory.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_mustem.py to test_mustem.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_match_magic.py to test_match_magic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_magres.py to test_magres.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_magmom.py to test_magmom.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_lammpsdump.py to test_lammpsdump.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_jsonio_atoms.py to test_jsonio_atoms.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_jsonio.py to test_jsonio.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_json_arrays.py to test_json_arrays.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_iread_path.py to test_iread_path.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_ioformats.py to test_ioformats.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_info.py to test_info.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_gpumd.py to test_gpumd.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_gpaw.py to test_gpaw.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_gen.py to test_gen.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_gaussian_out.py to test_gaussian_out.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_gaussian_gjf_input.py to test_gaussian_gjf_input.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_gaussian.py to test_gaussian.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_formats.py to test_formats.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_fileobj.py to test_fileobj.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_extxyz.py to test_extxyz.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_external_io_formats.py to test_external_io_formats.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_espresso_ph.py to test_espresso_ph.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_eon_readwrite.py to test_eon_readwrite.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_eon_multi_image_read.py to test_eon_multi_image_read.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_elk.py to test_elk.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_dmol.py to test_dmol.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_dlp.py to test_dlp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_dftb.py to test_dftb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_cube.py to test_cube.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_compression.py to test_compression.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_cjson.py to test_cjson.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_cifblock.py to test_cifblock.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_cif.py to test_cif.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_cfg.py to test_cfg.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_castep.py to test_castep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_atoms_bytes.py to test_atoms_bytes.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_animate.py to test_animate.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_ace.py to test_ace.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/test_abinit.py to test_abinit.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/conftest.py to conftest.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/fio/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_utils_ff_vdw.py to test_utils_ff_vdw.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_tipnp.py to test_tipnp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_tip4p.py to test_tip4p.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_rattle_linear.py to test_rattle_linear.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_rattle.py to test_rattle.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_qmmm_acn.py to test_qmmm_acn.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_qmmm.py to test_qmmm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_forceqmmm.py to test_forceqmmm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_counterions.py to test_counterions.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_combine_mm2.py to test_combine_mm2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_combine_mm.py to test_combine_mm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_aic.py to test_aic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/test_acn.py to test_acn.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/forcefields/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_standardcomparator.py to test_standardcomparator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_slab_operators.py to test_slab_operators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_particle_operators.py to test_particle_operators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_particle_mutations.py to test_particle_mutations.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_particle_comparators.py to test_particle_comparators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_mutations.py to test_mutations.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_film_operators.py to test_film_operators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_element_operators.py to test_element_operators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_database_logic.py to test_database_logic.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_cutandsplicepairing.py to test_cutandsplicepairing.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_create_database.py to test_create_database.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_chain_operators.py to test_chain_operators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_bulk_operators.py to test_bulk_operators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_basic_example_main_run.py to test_basic_example_main_run.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/test_add_candidates.py to test_add_candidates.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/ga/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry/test_geometry_rdf.py to test_geometry_rdf.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry/test_geometry_derivatives.py to test_geometry_derivatives.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry/test_geometry.py to test_geometry.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry/test_distance.py to test_distance.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry/test_dimensionality.py to test_dimensionality.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry/test_analysis.py to test_analysis.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/geometry/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/gui/test_run.py to test_run.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/gui/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata/test_write_and_read.py to test_write_and_read.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata/test_read_connectivity.py to test_read_connectivity.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata/test_lammpsdata_write.py to test_lammpsdata_write.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata/test_lammpsdata_read.py to test_lammpsdata_read.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata/parse_lammps_data_file.py to parse_lammps_data_file.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata/conftest.py to conftest.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata/comparison.py to comparison.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/lammpsdata/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_verlet_thermostats_asap.py to test_verlet_thermostats_asap.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_velocity_distribution.py to test_velocity_distribution.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_phonon_md_init.py to test_phonon_md_init.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_nvt_npt.py to test_nvt_npt.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_md_logger_interval.py to test_md_logger_interval.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_md_logger.py to test_md_logger.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_md.py to test_md.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_maxwellboltzmann.py to test_maxwellboltzmann.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_langevin_switching.py to test_langevin_switching.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_langevin_com.py to test_langevin_com.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_langevin_asapcompat.py to test_langevin_asapcompat.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_idealgas.py to test_idealgas.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_fixrotation.py to test_fixrotation.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_ce_potentiostat.py to test_ce_potentiostat.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_ce_logging.py to test_ce_logging.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_ce_curvature.py to test_ce_curvature.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/test_CO2linear_Au111_langevin.py to test_CO2linear_Au111_langevin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/md/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/test_shared_calculator_neb.py to test_shared_calculator_neb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/test_precon_neb.py to test_precon_neb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/test_neb_tr.py to test_neb_tr.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/test_interpolate_images.py to test_interpolate_images.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/test_idpp.py to test_idpp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/test_dynamic_neb.py to test_dynamic_neb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/test_autoneb.py to test_autoneb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/test_COCu111_2.py to test_COCu111_2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/test_COCu111.py to test_COCu111.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neb/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neighbor/test_neighbor_kernel.py to test_neighbor_kernel.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neighbor/test_neighbor_initialization.py to test_neighbor_initialization.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neighbor/test_neighbor.py to test_neighbor.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/neighbor/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_replay.py to test_replay.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_optimizers.py to test_optimizers.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_optimizer_restart.py to test_optimizer_restart.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_optimize_stepwise.py to test_optimize_stepwise.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_nsteps.py to test_nsteps.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_minimahop.py to test_minimahop.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_maxstep.py to test_maxstep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_fire2.py to test_fire2.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_fire.py to test_fire.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_climb_fix_internals.py to test_climb_fix_internals.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_cellawarebfgs.py to test_cellawarebfgs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/test_bad_restart.py to test_bad_restart.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/optimize/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon/test_unitcellfilter.py to test_unitcellfilter.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon/test_smallcell.py to test_smallcell.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon/test_precon_assembly.py to test_precon_assembly.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon/test_lbfgs.py to test_lbfgs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon/test_ff_and_precon_c60.py to test_ff_and_precon_c60.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon/test_amin.py to test_amin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/precon/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup/test_spacegroup_utils.py to test_spacegroup_utils.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup/test_spacegroup_crystal.py to test_spacegroup_crystal.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup/test_spacegroup.py to test_spacegroup.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup/test_space_group_data.py to test_space_group_data.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spacegroup/test_minerals.py to test_minerals.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spectrum/test_dosdata.py to test_dosdata.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spectrum/test_doscollection.py to test_doscollection.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/spectrum/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/standardization/test_properties.py to test_properties.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/standardization/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/transport/test_transport_calculator.py to test_transport_calculator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/transport/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_vibrations_example.py to test_vibrations_example.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_vib.py to test_vib.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_profeta_albrecht.py to test_profeta_albrecht.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_placzek.py to test_placzek.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_pickle2json.py to test_pickle2json.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_franck_condon.py to test_franck_condon.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_folding.py to test_folding.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_combine.py to test_combine.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_bond_polarizability_raman.py to test_bond_polarizability_raman.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/test_albrecht.py to test_albrecht.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/vibrations/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/utils.py to utils.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/testsuite.py to testsuite.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_zmatrix.py to test_zmatrix.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_xwopen.py to test_xwopen.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_xrdebye.py to test_xrdebye.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_x3d.py to test_x3d.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_versionnumber.py to test_versionnumber.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_util.py to test_util.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_units.py to test_units.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_timing.py to test_timing.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_things.py to test_things.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_thermochemistry.py to test_thermochemistry.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_symbols.py to test_symbols.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_structure_comparator.py to test_structure_comparator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_stress.py to test_stress.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_stm.py to test_stm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_springcalc.py to test_springcalc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_singlepointcalc.py to test_singlepointcalc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_singlepoint_dft_calc.py to test_singlepoint_dft_calc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_s22.py to test_s22.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_root_surf.py to test_root_surf.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_quaternions.py to test_quaternions.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_pubchem.py to test_pubchem.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_ptable.py to test_ptable.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_properties.py to test_properties.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_pourbaix.py to test_pourbaix.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_potential_energies.py to test_potential_energies.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_phonons.py to test_phonons.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_phasediagram.py to test_phasediagram.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_pathlib_support.py to test_pathlib_support.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_parsemath.py to test_parsemath.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_nwchem_writer.py to test_nwchem_writer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_noncollinear.py to test_noncollinear.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_mpi.py to test_mpi.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_mixingcalc.py to test_mixingcalc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_minimum_image_convention.py to test_minimum_image_convention.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_matplotlib_plot.py to test_matplotlib_plot.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_makebandpath.py to test_makebandpath.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_loggingcalc.py to test_loggingcalc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_lock.py to test_lock.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_linesearch_maxstep.py to test_linesearch_maxstep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_lattice_lindep.py to test_lattice_lindep.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_kpts2kpts.py to test_kpts2kpts.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_kpts.py to test_kpts.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_issue276.py to test_issue276.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_isotopes.py to test_isotopes.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_imports.py to test_imports.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_hcp.py to test_hcp.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_gromacs.py to test_gromacs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_grid_slice.py to test_grid_slice.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_formula.py to test_formula.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_forcecurve.py to test_forcecurve.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_filecache.py to test_filecache.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_external_viewer.py to test_external_viewer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_example.py to test_example.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_eos.py to test_eos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_dos.py to test_dos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_doctests.py to test_doctests.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_distmom.py to test_distmom.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_dimer_method.py to test_dimer_method.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_dimer.py to test_dimer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_diffusion_coefficient.py to test_diffusion_coefficient.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_dependency_list.py to test_dependency_list.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_cutoffs.py to test_cutoffs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_cluster.py to test_cluster.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_checkpoint.py to test_checkpoint.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_calculator_label.py to test_calculator_label.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_calculator_equal.py to test_calculator_equal.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_calc_properties.py to test_calc_properties.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_calc_outputs_big.py to test_calc_outputs_big.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_basin.py to test_basin.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_bandpath_kpts_axis.py to test_bandpath_kpts_axis.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/test_bader.py to test_bader.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/factories.py to factories.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/conftest.py to conftest.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/test/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport/tools.py to tools.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport/stm.py to stm.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport/selfenergy.py to selfenergy.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport/greenfunction.py to greenfunction.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport/calculators.py to calculators.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/transport/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/xrdebye.py to xrdebye.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/timing.py to timing.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/structure_comparator.py to structure_comparator.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/sphinx.py to sphinx.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/ptable.py to ptable.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/plugins.py to plugins.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/plotting.py to plotting.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/parsemath.py to parsemath.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/newrelease.py to newrelease.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/linesearcharmijo.py to linesearcharmijo.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/linesearch.py to linesearch.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/forcecurve.py to forcecurve.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/filecache.py to filecache.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/ff.py to ff.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/deltacodesdft.py to deltacodesdft.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/cube.py to cube.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/checkimports.py to checkimports.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/cext.py to cext.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/build_web_page.py to build_web_page.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/arraywrapper.py to arraywrapper.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/abc.py to abc.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/utils/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/vibrations.py to vibrations.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/resonant_raman.py to resonant_raman.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/raman.py to raman.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/placzek.py to placzek.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/pickle2json.py to pickle2json.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/infrared.py to infrared.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/franck_condon.py to franck_condon.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/data.py to data.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/albrecht.py to albrecht.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/vibrations/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize/x3d.py to x3d.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize/viewers.py to viewers.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize/sage.py to sage.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize/plot.py to plot.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize/paraview_script.py to paraview_script.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize/ngl.py to ngl.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize/mlab.py to mlab.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/visualize/__init__.py to __init__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/units.py to units.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/thermochemistry.py to thermochemistry.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/symbols.py to symbols.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/stress.py to stress.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/quaternions.py to quaternions.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/phonons.py to phonons.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/phasediagram.py to phasediagram.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/parallel.py to parallel.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/outputs.py to outputs.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/nomad.py to nomad.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/neighborlist.py to neighborlist.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/neb.py to neb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/formula.py to formula.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/filters.py to filters.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/eos.py to eos.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dyneb.py to dyneb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dimer.py to dimer.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/dependencies.py to dependencies.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/constraints.py to constraints.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/config.py to config.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/codes.py to codes.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/cell.py to cell.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/autoneb.py to autoneb.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/atoms.py to atoms.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/atom.py to atom.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__main__.py to __main__.cpython-313.pyc byte-compiling /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__init__.py to __init__.cpython-313.pyc writing byte-compilation script '/tmp/tmpbm7acl2y.py' /usr/bin/python3 /tmp/tmpbm7acl2y.py removing /tmp/tmpbm7acl2y.py running install_egg_info running egg_info writing ase.egg-info/PKG-INFO writing dependency_links to ase.egg-info/dependency_links.txt writing entry points to ase.egg-info/entry_points.txt writing requirements to ase.egg-info/requires.txt writing top-level names to ase.egg-info/top_level.txt reading manifest file 'ase.egg-info/SOURCES.txt' reading manifest template 'MANIFEST.in' adding license file 'LICENSE' adding license file 'COPYING' adding license file 'COPYING.LESSER' writing manifest file 'ase.egg-info/SOURCES.txt' Copying ase.egg-info to /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase-3.23.0-py3.13.egg-info running install_scripts Installing ase script to /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/bin + mkdir -p /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/applications + desktop-file-install --dir /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/applications ase-gui.desktop + mkdir -p /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/pixmaps + install -p -m 644 ase.png /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/pixmaps + mkdir /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/share + cp -rp /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/po /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/share/locale + /usr/lib/rpm/find-lang.sh /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT ag + rm -rf /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/gui/share + sed -i 's|share/locale|po|g' ag.lang + find /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase -type d + xargs -I _file echo '%dir _file' + find /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase -type f '!' -name '*.mo' + cat ag.lang d3.list f3.list + sed -i 's|/builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT||g' files3.list + /usr/lib/rpm/check-buildroot + /usr/lib/rpm/redhat/brp-ldconfig + /usr/lib/rpm/brp-compress + /usr/lib/rpm/brp-strip /usr/bin/strip + /usr/lib/rpm/brp-strip-comment-note /usr/bin/strip /usr/bin/objdump + /usr/lib/rpm/redhat/brp-strip-lto /usr/bin/strip + /usr/lib/rpm/brp-strip-static-archive /usr/bin/strip + /usr/lib/rpm/check-rpaths + /usr/lib/rpm/redhat/brp-mangle-shebangs + /usr/lib/rpm/brp-remove-la-files + env /usr/lib/rpm/redhat/brp-python-bytecompile '' 1 0 -j4 Bytecompiling .py files below /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13 using python3.13 + /usr/lib/rpm/redhat/brp-python-hardlink + /usr/bin/add-determinism --brp -j4 /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/units.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/thermochemistry.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/symbols.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/phonons.cpython-313.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/phonons.cpython-313.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/stress.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/phasediagram.cpython-313.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/phasediagram.cpython-313.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/quaternions.cpython-313.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/outputs.cpython-313.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/outputs.cpython-313.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/__pycache__/quaternions.cpython-313.pyc: replacing with normalized version 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/builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/supercells.cpython-313.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/tools.cpython-313.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/supercells.cpython-313.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/surfaces_with_termination.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/rotate.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/ribbon.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/root.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/surface.cpython-313.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/niggli.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/molecule.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/surface.cpython-313.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/general_surface.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/bulk.cpython-313.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/connected.cpython-313.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/bulk.cpython-313.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/connected.cpython-313.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/attach.cpython-313.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/__init__.cpython-313.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/lib/python3.13/site-packages/ase/build/__pycache__/attach.cpython-313.pyc: replacing with normalized version Scanned 269 directories and 3436 files, processed 1772 inodes, 1766 modified (1300 replaced + 466 rewritten), 0 unsupported format, 0 errors Executing(%check): /bin/sh -e /var/tmp/rpm-tmp.IYWn3I + umask 022 + cd /builddir/build/BUILD/python-ase-3.23.0-build + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd ase-3.23.0 ++ pwd + export PYTHONPATH=/builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib + PYTHONPATH=/builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib ++ pwd + export PATH=/builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin + PATH=/builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin ++ which python3 ++ pwd + ln -s /usr/bin/python3 /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/bin/python + LC_ALL=C.UTF-8 + ase test --verbose --pytest -W ignore -W once::DeprecationWarning About to run pytest with these parameters: --capture=no -W ignore -W once::DeprecationWarning ============================= test session starts ============================== platform linux -- Python 3.13.0rc1, pytest-8.3.1, pluggy-1.5.0 Libraries ========= ase-3.23.0 /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase numpy-1.26.4 /usr/lib64/python3.13/site-packages/numpy scipy-1.11.3 /usr/lib64/python3.13/site-packages/scipy matplotlib-3.9.1 /usr/lib64/python3.13/site-packages/matplotlib spglib not installed ase_ext not installed flask not installed psycopg2 not installed pyamg not installed Calculators =========== Config: No configuration file specified Datafiles: ase-datafiles package not installed [ ] abinit not installed: 'abinit' [ ] ace cfg= [ ] aims not installed: 'aims' [ ] amber cfg= [ ] asap not installed: asap3 [ ] castep not installed: 'castep' [ ] cp2k not installed: 'cp2k' [ ] crystal cfg= [ ] demon cfg= [ ] demonnano cfg= [ ] dftb not installed: No 'dftb' section [ ] dftd3 not installed: 'dftd3' [ ] dmol cfg= [ ] elk not installed: No 'elk' section [ ] espresso not installed: 'espresso' [ ] exciting not installed: 'exciting' [ ] gamess_us cfg= [ ] gaussian cfg= [ ] gpaw not installed: gpaw [ ] gromacs not installed: 'gromacs' [ ] gulp cfg= [ ] hotbit cfg= [ ] lammpslib not installed: missing python wrappers: cannot import lammps [ ] lammpsrun not installed: 'lammps' [ ] mopac not installed: No 'mopac' section [ ] nwchem not installed: No 'nwchem' section [ ] octopus not installed: 'octopus' [ ] onetep cfg= [ ] openmx not installed: 'openmx' [ ] orca not installed: 'orca' [ ] plumed not installed: [ ] psi4 not installed: psi4 [ ] qchem cfg= [ ] siesta not installed: No 'siesta' section [ ] turbomole cfg= [ ] vasp not installed: 'vasp' * Use --calculators option to select calculators. * See "ase test --help-calculators" on how to configure calculators. * This listing only includes external calculators known by the test system. Others are "configured" by setting an environment variable like "ASE_xxx_COMMAND" in order to allow tests to run. Please see the documentation of that individual calculator. rootdir: /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/test configfile: pytest.ini plugins: mock-3.14.0 ase.units ase.thermochemistry ase.symbols ase.stress ase.quaternions ase.phonons ase.phasediagram ase.parallel ase.outputs ase.nomad ase.neighborlist ase.neb ase.formula ase.filters ase.eos ase.dyneb ase.dimer ase.dependencies ase.constraints ase.config ase.codes ase.cell ase.autoneb ase.atoms ase.atom ase.build.tube ase.build.tools ase.build.surfaces_with_termination ase.build.surface ase.build.supercells ase.build.rotate ase.build.root ase.build.ribbon ase.build.niggli ase.build.molecule ase.build.general_surface ase.build.connected ase.build.bulk ase.build.attach ase.calculators.vdwcorrection ase.calculators.tip4p ase.calculators.tip3p ase.calculators.test ase.calculators.subprocesscalculator ase.calculators.socketio ase.calculators.singlepoint ase.calculators.qmmm ase.calculators.qchem ase.calculators.psi4 ase.calculators.polarizability ase.calculators.plumed ase.calculators.orca ase.calculators.onetep ase.calculators.octopus ase.calculators.nwchem ase.calculators.names ase.calculators.morse ase.calculators.mopac ase.calculators.mixing ase.calculators.loggingcalc ase.calculators.lj ase.calculators.lammpsrun ase.calculators.lammpslib ase.calculators.idealgas ase.calculators.harmonic ase.calculators.h2morse ase.calculators.gulp ase.calculators.gromacs ase.calculators.genericfileio ase.calculators.gaussian ase.calculators.gamess_us ase.calculators.fleur ase.calculators.ff ase.calculators.excitation_list ase.calculators.espresso ase.calculators.emt ase.calculators.elk ase.calculators.eam ase.calculators.dmol ase.calculators.dftd3 ase.calculators.dftb ase.calculators.demonnano ase.calculators.crystal ase.calculators.cp2k ase.calculators.counterions ase.calculators.combine_mm ase.calculators.checkpoint ase.calculators.castep ase.calculators.calculator ase.calculators.bond_polarizability ase.calculators.amber ase.calculators.aims ase.calculators.acn ase.calculators.acemolecule ase.calculators.abinit ase.calculators.abc ase.cli.ulm ase.cli.template ase.cli.run ase.cli.reciprocal ase.cli.nomadget ase.cli.nomad ase.cli.nebplot ase.cli.main ase.cli.info ase.cli.find ase.cli.exec ase.cli.dimensionality ase.cli.diff ase.cli.db ase.cli.convert ase.cli.completion ase.cli.complete ase.cli.build ase.cli.band_structure ase.cluster.wulff ase.cluster.util ase.cluster.octahedron ase.cluster.icosahedron ase.cluster.hexagonal ase.cluster.factory ase.cluster.decahedron ase.cluster.cubic ase.cluster.compounds ase.cluster.cluster ase.cluster.base ase.collections.create ase.collections.collection ase.data.vdw_alvarez ase.data.vdw ase.data.s22 ase.data.pubchem ase.data.isotopes ase.data.g2_2 ase.data.g2_1 ase.data.g2 ase.data.extra_molecules ase.data.dbh24 ase.data.colors ase.data.cohesive_energies ase.data.cccbdb_ip ase.db.web ase.db.table ase.db.sqlite ase.db.row ase.db.project ase.db.postgresql ase.db.mysql ase.db.jsondb ase.db.core ase.db.convert ase.db.cli ase.db.app ase.dft.wannierstate ase.dft.wannier ase.dft.stm ase.dft.pars_mbeefvdw ase.dft.pars_mbeef ase.dft.pars_beefvdw ase.dft.kpoints ase.dft.dos ase.dft.bz ase.dft.bee ase.dft.bandgap ase.dft.band_structure ase.ga.utilities ase.ga.startgenerator ase.ga.standardmutations ase.ga.standard_comparators ase.ga.soft_mutation ase.ga.slab_operators ase.ga.relax_attaches ase.ga.population ase.ga.pbs_queue_run ase.ga.particle_mutations ase.ga.particle_crossovers ase.ga.particle_comparator ase.ga.parallellocalrun ase.ga.ofp_comparator ase.ga.offspring_creator ase.ga.multiprocessingrun ase.ga.element_mutations ase.ga.element_crossovers ase.ga.data ase.ga.cutandsplicepairing ase.ga.convergence ase.ga.bulk_utilities ase.ga.bulk_startgenerator ase.ga.bulk_mutations ase.ga.bulk_crossovers ase.geometry.rdf ase.geometry.minkowski_reduction ase.geometry.geometry ase.geometry.distance ase.geometry.cell ase.geometry.bravais_type_engine ase.geometry.analysis ase.gui.widgets ase.gui.view ase.gui.utils ase.gui.ui ase.gui.surfaceslab ase.gui.status ase.gui.settings ase.gui.save ase.gui.rotate ase.gui.repeat ase.gui.render ase.gui.quickinfo ase.gui.pipe ase.gui.nanotube ase.gui.nanoparticle ase.gui.movie ase.gui.modify ase.gui.images ase.gui.i18n ase.gui.gui ase.gui.graphs ase.gui.defaults ase.gui.constraints ase.gui.colors ase.gui.clipboard ase.gui.celleditor ase.gui.ag ase.gui.add ase.io.zmatrix ase.io.xyz ase.io.xtd ase.io.xsf ase.io.xsd ase.io.x3d ase.io.wien2k ase.io.wannier90 ase.io.vtkxml ase.io.vasp ase.io.v_sim ase.io.utils ase.io.ulm ase.io.turbomole ase.io.trajectory ase.io.sys ase.io.siesta_output ase.io.siesta_input ase.io.siesta ase.io.sdf ase.io.rmc6f ase.io.res ase.io.qbox ase.io.py ase.io.proteindatabank ase.io.prismatic ase.io.pov ase.io.png ase.io.pickletrajectory ase.io.orca ase.io.opls ase.io.onetep ase.io.nomad_json ase.io.netcdftrajectory ase.io.mustem ase.io.mol ase.io.magres ase.io.lammpsrun ase.io.lammpsdata ase.io.jsv ase.io.jsonio ase.io.gromos ase.io.gromacs ase.io.gpw ase.io.gpumd ase.io.gpaw_out ase.io.gen ase.io.gaussian ase.io.gamess_us ase.io.formats ase.io.findsym ase.io.extxyz ase.io.exciting ase.io.espresso ase.io.eps ase.io.eon ase.io.elk ase.io.dmol ase.io.dlp4 ase.io.dftb ase.io.db ase.io.dacapo ase.io.cube ase.io.crystal ase.io.cp2k ase.io.cmdft ase.io.cjson ase.io.cif_unicode ase.io.cif ase.io.cfg ase.io.bytes ase.io.bundletrajectory ase.io.bundlemanipulate ase.io.bader ase.io.animation ase.io.aims ase.io.aff ase.io.acemolecule ase.io.abinit ase.lattice.triclinic ase.lattice.tetragonal ase.lattice.orthorhombic ase.lattice.monoclinic ase.lattice.hexagonal ase.lattice.cubic ase.lattice.compounds ase.lattice.bravais ase.md.verlet ase.md.velocitydistribution ase.md.switch_langevin ase.md.nvtberendsen ase.md.nptberendsen ase.md.npt ase.md.md ase.md.logger ase.md.langevin ase.md.fix ase.md.contour_exploration ase.md.andersen ase.md.analysis ase.mep.neb ase.mep.dyneb ase.mep.dimer ase.mep.autoneb ase.optimize.sciopt ase.optimize.optimize ase.optimize.oldqn ase.optimize.ode ase.optimize.minimahopping ase.optimize.mdmin ase.optimize.lbfgs ase.optimize.fire2 ase.optimize.fire ase.optimize.climbfixinternals ase.optimize.cellawarebfgs ase.optimize.bfgslinesearch ase.optimize.bfgs ase.optimize.basin ase.spacegroup.xtal ase.spacegroup.utils ase.spacegroup.symmetrize ase.spacegroup.spacegroup ase.spacegroup.crystal_data ase.spectrum.dosdata ase.spectrum.doscollection ase.spectrum.band_structure ase.transport.tools ase.transport.stm ase.transport.selfenergy ase.transport.greenfunction ase.transport.calculators ase.utils.xrdebye ase.utils.timing ase.utils.structure_comparator ase.utils.sphinx ase.utils.ptable ase.utils.plugins ase.utils.plotting ase.utils.parsemath ase.utils.newrelease ase.utils.linesearcharmijo ase.utils.linesearch ase.utils.forcecurve ase.utils.filecache ase.utils.ff ase.utils.deltacodesdft ase.utils.cube ase.utils.checkimports ase.utils.cext ase.utils.build_web_page ase.utils.arraywrapper ase.utils.abc ase.vibrations.vibrations ase.vibrations.resonant_raman ase.vibrations.raman ase.vibrations.placzek ase.vibrations.pickle2json ase.vibrations.infrared ase.vibrations.franck_condon ase.vibrations.data ase.vibrations.albrecht ase.visualize.x3d ase.visualize.viewers ase.visualize.sage ase.visualize.plot ase.visualize.paraview_script ase.visualize.ngl ase.visualize.mlab ase.optimize.gpmin.prior ase.optimize.gpmin.kernel ase.optimize.gpmin.gpmin ase.optimize.gpmin.gp ase.optimize.precon.precon ase.optimize.precon.neighbors ase.optimize.precon.lbfgs ase.optimize.precon.fire ase.optimize.test.test ase.optimize.test.systems ase.optimize.test.neb ase.optimize.test.generate_rst ase.optimize.test.analyze ase.io.castep.castep_reader ase.io.castep.castep_input_file ase.io.espresso_namelist.namelist ase.io.espresso_namelist.keys ase.io.nwchem.parser ase.io.nwchem.nwwriter ase.io.nwchem.nwreader_in ase.io.nwchem.nwreader ase.io.octopus.output ase.io.octopus.input ase.io.vasp_parsers.vasp_outcar_parsers ase.io.vasp_parsers.incar_writer ase.geometry.dimensionality.topology_scaling ase.geometry.dimensionality.rank_determination ase.geometry.dimensionality.isolation ase.geometry.dimensionality.interval_analysis ase.geometry.dimensionality.disjoint_set ase.geometry.dimensionality.bond_generator ase.calculators.demon.demon_io ase.calculators.demon.demon ase.calculators.exciting.runner ase.calculators.exciting.exciting ase.calculators.kim.neighborlist ase.calculators.kim.kimpy_wrappers ase.calculators.kim.kimmodel ase.calculators.kim.kim ase.calculators.kim.exceptions ase.calculators.kim.calculators ase.calculators.lammps.unitconvert_constants ase.calculators.lammps.unitconvert ase.calculators.lammps.inputwriter ase.calculators.lammps.coordinatetransform ase.calculators.openmx.writer ase.calculators.openmx.reader ase.calculators.openmx.parameters ase.calculators.openmx.openmx ase.calculators.openmx.dos ase.calculators.openmx.default_settings ase.calculators.siesta.siesta_lrtddft ase.calculators.siesta.siesta ase.calculators.siesta.parameters ase.calculators.siesta.import_ion_xml ase.calculators.turbomole.writer ase.calculators.turbomole.turbomole ase.calculators.turbomole.reader ase.calculators.turbomole.parameters ase.calculators.turbomole.executor ase.calculators.vasp.vasp_data ase.calculators.vasp.vasp_auxiliary ase.calculators.vasp.vasp2 ase.calculators.vasp.vasp ase.calculators.vasp.setups ase.calculators.vasp.interactive ase.calculators.vasp.create_input collected 3275 items / 2 skipped atoms/test_atom.py Li H Atoms(symbols='H', pbc=False) .Global seed for "test/atoms/test_atom.py:test_atom" was: 4667 Atom('Si', [0.0, 0.0, 0.0], charge=7) .Global seed for "test/atoms/test_atom.py:test_repr" was: 7900 atoms/test_atom_scaled_pos.py .Global seed for "test/atoms/test_atom_scaled_pos.py:test_abc_and_scaled_position" was: 10498 .Global seed for "test/atoms/test_atom_scaled_pos.py:test_set_scaled_position" was: 11416 .Global seed for "test/atoms/test_atom_scaled_pos.py:test_set_abc" was: 11600 atoms/test_atoms.py Atoms(symbols='', pbc=False) Atoms(symbols='H2O', pbc=False) .Global seed for "test/atoms/test_atoms.py:test_atoms" was: 11749 .Global seed for "test/atoms/test_atoms.py:test_numbers_input" was: 7095 .Global seed for "test/atoms/test_atoms.py:test_bad_array_shape" was: 8268 .Global seed for "test/atoms/test_atoms.py:test_set_masses" was: 3522 .Global seed for "test/atoms/test_atoms.py:test_get_com" was: 11843 .Global seed for "test/atoms/test_atoms.py:test_get_com" was: 11843 .Global seed for "test/atoms/test_atoms.py:test_get_com_indices" was: 8570 .Global seed for "test/atoms/test_atoms.py:test_get_com_indices" was: 8570 .Global seed for "test/atoms/test_atoms.py:test_get_com_indices" was: 8570 .Global seed for "test/atoms/test_atoms.py:test_set_com" was: 11009 .Global seed for "test/atoms/test_atoms.py:test_set_com" was: 11009 .Global seed for "test/atoms/test_atoms.py:test_set_com" was: 11009 .Global seed for "test/atoms/test_atoms.py:test_set_com" was: 11009 atoms/test_atoms_angle.py .Global seed for "test/atoms/test_atoms_angle.py:test_atoms_angle" was: 10970 atoms/test_atoms_distance.py .Global seed for "test/atoms/test_atoms_distance.py:test_atoms_distance" was: 5464 .Global seed for "test/atoms/test_atoms_distance.py:test_antisymmetry" was: 574 atoms/test_atoms_formula.py .Global seed for "test/atoms/test_atoms_formula.py:test_atoms_formula" was: 2970 atoms/test_atoms_get_duplicates.py .Global seed for "test/atoms/test_atoms_get_duplicates.py:test_atoms_get_duplicates" was: 10981 atoms/test_atoms_get_positions.py .Global seed for "test/atoms/test_atoms_get_positions.py:test_positions" was: 8985 .Global seed for "test/atoms/test_atoms_get_positions.py:test_positions_wrapped" was: 10078 .Global seed for "test/atoms/test_atoms_get_positions.py:test_wrapped_positions" was: 6818 atoms/test_atoms_getitem.py .Global seed for "test/atoms/test_atoms_getitem.py:test_h2o_getitem" was: 1615 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 .Global seed for "test/atoms/test_atoms_getitem.py:test_getitem" was: 10435 atoms/test_atoms_indices.py .Global seed for "test/atoms/test_atoms_indices.py:test_species_index" was: 1679 atoms/test_atoms_info_copy.py .Global seed for "test/atoms/test_atoms_info_copy.py:test_atoms_info_copy" was: 5671 atoms/test_atoms_instantiation.py .Global seed for "test/atoms/test_atoms_instantiation.py:test_atoms" was: 2122 .Global seed for "test/atoms/test_atoms_instantiation.py:test_symbols" was: 2912 .Global seed for "test/atoms/test_atoms_instantiation.py:test_momenta" was: 11193 .Global seed for "test/atoms/test_atoms_instantiation.py:test_positions" was: 2502 atoms/test_build.py [[1. 1. 1.]] [[1. 1. 1.]] [0. 0. 0. 0. 0. 1.] 29 [29 29] [29 29 6] [29 29 6] ['Cu', 'Cu', 'Cu', 'Cu', 'C', 'H'] ['Cu', 'Cu', 'Cu', 'C', 'H'] ['Cu', 'Cu', 'Cu'] .Global seed for "test/atoms/test_build.py:test_build" was: 5647 atoms/test_center.py .Global seed for "test/atoms/test_center.py:test_vacuum_one_direction" was: 9051 .Global seed for "test/atoms/test_center.py:test_vacuum_all_directions" was: 2014 .Global seed for "test/atoms/test_center.py:test_general_unit_cell" was: 3827 .Global seed for "test/atoms/test_center.py:test_vacuum_one_direction_guc" was: 4357 .Global seed for "test/atoms/test_center.py:test_center_empty" was: 10316 .Global seed for "test/atoms/test_center.py:test_center_nocell" was: 8878 .Global seed for "test/atoms/test_center.py:test_center_about1" was: 11499 .Global seed for "test/atoms/test_center.py:test_center_about2" was: 2966 .Global seed for "test/atoms/test_center.py:test_center_about3" was: 6778 .Global seed for "test/atoms/test_center.py:test_center_about4" was: 10590 .Global seed for "test/atoms/test_center.py:test_center_about_fail" was: 9130 atoms/test_center_nonperiodic.py Cell([0.0, 0.0, 0.0]) [[0. 0. 0.]] Atoms(symbols='H', pbc=False, cell=[0.0, 2.0, 0.0]) [[0. 1. 0.]] [[ 0. -1. 1.]] [[ 0. -1. 2.]] Cell([0.0, 2.0, 4.0]) .Global seed for "test/atoms/test_center_nonperiodic.py:test_center_nonperiodic" was: 3114 atoms/test_compare_atoms.py .Global seed for "test/atoms/test_compare_atoms.py:test_compare_atoms" was: 7232 atoms/test_deprecated_get_set.py .Global seed for "test/atoms/test_deprecated_get_set.py:test_set_calculator" was: 9391 .Global seed for "test/atoms/test_deprecated_get_set.py:test_get_calculator" was: 11071 .Global seed for "test/atoms/test_deprecated_get_set.py:test_del_calculator" was: 3632 atoms/test_get_angles.py .Global seed for "test/atoms/test_get_angles.py:test_get_angles" was: 10768 atoms/test_h2.py .Global seed for "test/atoms/test_h2.py:test_h2" was: 445 atoms/test_mic.py .Global seed for "test/atoms/test_mic.py:test_mic" was: 6439 atoms/test_momenta_velocities.py .Global seed for "test/atoms/test_momenta_velocities.py:test_momenta_fixatoms" was: 2385 .Global seed for "test/atoms/test_momenta_velocities.py:test_momenta_hookean" was: 11990 .Global seed for "test/atoms/test_momenta_velocities.py:test_get_set_velocities" was: 1477 atoms/test_permute_axes.py .Global seed for "test/atoms/test_permute_axes.py:test_permute_axes" was: 7450 atoms/test_rotate.py 10z 0.0x,0.0y,10.0z 155x,43y,190z 155.0x,43.0y,-170.0z 55x,90y,190z 55.0x,90.0y,-170.0z 180x,-90y,45z 180.0x,-90.0y,45.0z -180y 180.0x,-7.016709298534876e-15y,180.0z 40z,50x 42.39408604486465x,-29.49870423110366y,28.340774423333194z .Global seed for "test/atoms/test_rotate.py:test_rotate" was: 10897 atoms/test_rotate_euler.py .Global seed for "test/atoms/test_rotate_euler.py:test_rotate_euler" was: 8639 atoms/test_scaled_positions.py .Global seed for "test/atoms/test_scaled_positions.py:test_scaled_positions" was: 1998 atoms/test_set_get_angle.py .Global seed for "test/atoms/test_set_get_angle.py:test_set_get_angle" was: 1834 bandstructure/test_bandpath.py .Global seed for "test/bandstructure/test_bandpath.py:test_cartesian_kpts" was: 1352 .Global seed for "test/bandstructure/test_bandpath.py:test_interpolate_npoints" was: 9732 .Global seed for "test/bandstructure/test_bandpath.py:test_interpolate_density" was: 10241 .Global seed for "test/bandstructure/test_bandpath.py:test_zero_npoints" was: 4284 BandPath(path='KK1,KpointKpoint1', cell=[3x3], special_points={KK1KpointKpoint1}, kpts=[42x3]) .Global seed for "test/bandstructure/test_bandpath.py:test_custom_points" was: 11260 .Global seed for "test/bandstructure/test_bandpath.py:test_autolabel_kpoints" was: 4764 .Global seed for "test/bandstructure/test_bandpath.py:test_bad_kpointlist" was: 9424 bandstructure/test_bandstructure.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bandstructure0 ['G', 'X', 'W', 'K', 'G', 'L', 'U', 'W', 'L', 'K', 'U', 'X'] ['G', 'X', 'W', 'K', 'G', 'L', 'U', 'W', 'L', 'K', 'U', 'X'] .Global seed for "test/bandstructure/test_bandstructure.py:test_bandstructure" was: 5604 BandStructure(path=BandPath(path='GLB1,BZGX,QFP1Z,LP', cell=[3x3], special_points={BB1FGLL1PP1P2QXZ}, kpts=[33x3]), energies=[1x33x20 values], reference=0.0) .Global seed for "test/bandstructure/test_bandstructure.py:test_print_bs" was: 2884 .Global seed for "test/bandstructure/test_bandstructure.py:test_subtract_ref" was: 687 bandstructure/test_bandstructure_json.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bandstructure_json0 .Global seed for "test/bandstructure/test_bandstructure_json.py:test_bandstructure_json" was: 4948 bandstructure/test_bandstructure_many.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_CUB0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_FCC0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_BCC0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_TET0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_BCT0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_BCT1 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_ORC0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_ORC1 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_ORC2 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_ORC3 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_ORC4 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_ORC5 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_HEX0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_RHL0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_RHL1 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_MCL0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_MCL1 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_MCL2 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_MCL3 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_TRI0 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_TRI1 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_TRI2 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lattice_bandstructure_TRI3 .Global seed for "test/bandstructure/test_bandstructure_many.py:test_lattice_bandstructure" was: 5955 bandstructure/test_bandstructure_transform_mcl.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bandstructure_transform_m0 [ 3. 5. 4. 90. 110. 90.] [ 5. 3. 4. 70. 90. 90.] .Global seed for "test/bandstructure/test_bandstructure_transform_mcl.py:test_bandstructure_transform_mcl" was: 10146 bandstructure/test_resolve_custom_kpoints.py .Global seed for "test/bandstructure/test_resolve_custom_kpoints.py:test_str" was: 2148 .Global seed for "test/bandstructure/test_resolve_custom_kpoints.py:test_recognize_points_from_coords" was: 5982 .Global seed for "test/bandstructure/test_resolve_custom_kpoints.py:test_autolabel_points_from_coords" was: 7758 .Global seed for "test/bandstructure/test_resolve_custom_kpoints.py:test_autolabel_points_from_coords" was: 7758 .Global seed for "test/bandstructure/test_resolve_custom_kpoints.py:test_bad_shape" was: 10906 bravais/test_2d_cell_pbc.py [ 1. 1.00498756 0. 90. 90. 84.28940686] OBL(a=1, b=1.00499, alpha=84.2894) .Global seed for "test/bravais/test_2d_cell_pbc.py:test_obl" was: 10723 MCL(a=7, b=1, c=1.00499, alpha=84.2894) OBL(a=1, b=1.00499, alpha=84.2894) BandPath(path='GYHCEM1AXH1,MDZ,YD', cell=[3x3], special_points={ACDD1EGHH1H2MM1M2XYY1Z}, kpts=[99x3]) BandPath(path='GYHCH1XG', cell=[3x3], special_points={CGHH1XY}, kpts=[64x3]) .Global seed for "test/bravais/test_2d_cell_pbc.py:test_mcl_obl" was: 3956 .Global seed for "test/bravais/test_2d_cell_pbc.py:test_2d_bandpath_handedness" was: 11389 .Global seed for "test/bravais/test_2d_cell_pbc.py:test_2d_bandpath_handedness" was: 11389 bravais/test_bravais_type_engine.py Working on LINE... Found 1 ops for LINE [1 0 0 0 1 0 0 0 1]: 1 {'LINE': [(1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on SQR... Found 1 ops for SQR [1 0 0 0 1 0 0 0 1]: 1 {'SQR': [(1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on RECT... Found 1 ops for RECT [1 0 0 0 1 0 0 0 1]: 15 {'RECT': [(1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on CRECT... Found 2 ops for CRECT [-1 1 0 1 0 0 0 0 -1]: 11 [ 1 0 0 0 -1 0 0 0 -1]: 10 {'CRECT': [(-1, 1, 0, 1, 0, 0, 0, 0, -1), (1, 0, 0, 0, -1, 0, 0, 0, -1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on HEX2D... Found 1 ops for HEX2D [1 0 0 0 1 0 0 0 1]: 1 {'HEX2D': [(1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on OBL... Found 20 ops for OBL [-1 1 0 1 0 0 0 0 -1]: 15 [ 1 -1 0 0 1 0 0 0 1]: 51 [ 1 0 0 0 -1 0 0 0 -1]: 51 [-1 -1 0 1 0 0 0 0 1]: 8 [ 1 1 0 0 -1 0 0 0 -1]: 40 [ 1 -2 0 0 1 0 0 0 1]: 32 [ 1 2 0 0 -1 0 0 0 -1]: 26 [ 1 -3 0 0 1 0 0 0 1]: 19 [ 1 3 0 0 -1 0 0 0 -1]: 15 [ 1 -4 0 0 1 0 0 0 1]: 12 [ 1 -5 0 0 1 0 0 0 1]: 7 [ 1 4 0 0 -1 0 0 0 -1]: 10 [ 1 5 0 0 -1 0 0 0 -1]: 8 [ 1 6 0 0 -1 0 0 0 -1]: 6 [ 1 -6 0 0 1 0 0 0 1]: 4 [ 1 7 0 0 -1 0 0 0 -1]: 4 [ 1 -7 0 0 1 0 0 0 1]: 3 [ 1 -9 0 0 1 0 0 0 1]: 1 [ 1 8 0 0 -1 0 0 0 -1]: 2 [ 1 -8 0 0 1 0 0 0 1]: 1 {'OBL': [(-1, 1, 0, 1, 0, 0, 0, 0, -1), (1, -1, 0, 0, 1, 0, 0, 0, 1), (1, 0, 0, 0, -1, 0, 0, 0, -1), (-1, -1, 0, 1, 0, 0, 0, 0, 1), (1, 1, 0, 0, -1, 0, 0, 0, -1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on BCC... Found 1 ops for BCC [1 0 0 0 1 0 0 0 1]: 1 {'BCC': [(1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on BCT... Found 5 ops for BCT [ 1 1 0 1 0 0 0 0 -1]: 14 [1 0 0 0 1 0 0 0 1]: 1 [0 1 0 0 0 1 1 0 0]: 2 [ 0 1 0 1 0 0 1 1 -1]: 4 [-1 0 1 0 1 0 -1 1 0]: 9 {'BCT': [(1, 1, 0, 1, 0, 0, 0, 0, -1), (1, 0, 0, 0, 1, 0, 0, 0, 1), (0, 1, 0, 0, 0, 1, 1, 0, 0), (0, 1, 0, 1, 0, 0, 1, 1, -1), (-1, 0, 1, 0, 1, 0, -1, 1, 0)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on CUB... Found 1 ops for CUB [1 0 0 0 1 0 0 0 1]: 1 {'CUB': [(1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on FCC... Found 1 ops for FCC [1 0 0 0 1 0 0 0 1]: 1 {'FCC': [(1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on HEX... Found 2 ops for HEX [0 1 0 0 0 1 1 0 0]: 15 [1 0 0 0 1 0 0 0 1]: 15 {'HEX': [(0, 1, 0, 0, 0, 1, 1, 0, 0), (1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on ORC... Found 1 ops for ORC [1 0 0 0 1 0 0 0 1]: 105 {'ORC': [(1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on ORCC... Found 5 ops for ORCC [0 1 0 0 0 1 1 0 0]: 41 [1 0 0 0 1 0 0 0 1]: 49 [ 0 -1 1 0 -1 0 1 0 0]: 180 [-1 1 0 -1 0 0 0 0 1]: 122 [ 1 0 -1 1 0 0 0 -1 0]: 58 {'ORCC': [(0, 1, 0, 0, 0, 1, 1, 0, 0), (1, 0, 0, 0, 1, 0, 0, 0, 1), (0, -1, 1, 0, -1, 0, 1, 0, 0), (-1, 1, 0, -1, 0, 0, 0, 0, 1), (1, 0, -1, 1, 0, 0, 0, -1, 0)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on ORCF... Found 2 ops for ORCF [ 0 -1 0 0 1 -1 1 0 0]: 39 [-1 0 0 1 0 1 1 1 0]: 66 {'ORCF': [(0, -1, 0, 0, 1, -1, 1, 0, 0), (-1, 0, 0, 1, 0, 1, 1, 1, 0)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on ORCI... Found 4 ops for ORCI [ 0 0 -1 0 -1 0 -1 0 0]: 1 [ 0 0 1 -1 0 0 -1 -1 0]: 35 [ 0 1 0 1 0 0 1 1 -1]: 9 [ 0 -1 0 1 0 -1 1 -1 0]: 60 {'ORCI': [(0, 0, -1, 0, -1, 0, -1, 0, 0), (0, 0, 1, -1, 0, 0, -1, -1, 0), (0, 1, 0, 1, 0, 0, 1, 1, -1), (0, -1, 0, 1, 0, -1, 1, -1, 0)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on RHL... Found 3 ops for RHL [ 0 -1 0 1 1 1 -1 0 0]: 11 [1 0 0 0 1 0 0 0 1]: 17 [ 1 -1 0 1 0 -1 1 0 0]: 4 {'RHL': [(0, -1, 0, 1, 1, 1, -1, 0, 0), (1, 0, 0, 0, 1, 0, 0, 0, 1), (1, -1, 0, 1, 0, -1, 1, 0, 0)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 Working on TET... Found 2 ops for TET [0 1 0 0 0 1 1 0 0]: 15 [1 0 0 0 1 0 0 0 1]: 15 {'TET': [(0, 1, 0, 0, 0, 1, 1, 0, 0), (1, 0, 0, 0, 1, 0, 0, 0, 1)]} .Global seed for "test/bravais/test_bravais_type_engine.py:test_generate_niggli_table" was: 5487 bravais/test_eps.py MCLC(a=4.41858, b=4.41866, c=7.12772, alpha=21.5832) BCT(a=3.12444, c=5.24389) .Global seed for "test/bravais/test_eps.py:test_bravais_eps" was: 3199 MCLC(a=3.07972, b=12.4412, c=12.4412, alpha=27.2904) .Global seed for "test/bravais/test_eps.py:test_mclc_eps" was: 5020 bravais/test_hex.py .Global seed for "test/bravais/test_hex.py:test_bravais_hex" was: 9837 bravais/test_lattices.py .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 .Global seed for "test/bravais/test_lattices.py:test_bravais_lattices" was: 8113 CUB a 3.0 cell Cell([3.0, 3.0, 3.0]) cellpar [ 3. 3. 3. 90. 90. 90.] special path GXMGRX,MR CUB(a=3) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 FCC a 3.0 cell Cell([[0.0, 1.5, 1.5], [1.5, 0.0, 1.5], [1.5, 1.5, 0.0]]) cellpar [ 2.12132034 2.12132034 2.12132034 60. 60. 60. ] special path GXWKGLUWLK,UX FCC(a=3) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 BCC a 3.0 cell Cell([[-1.5, 1.5, 1.5], [1.5, -1.5, 1.5], [1.5, 1.5, -1.5]]) cellpar [ 2.59807621 2.59807621 2.59807621 109.47122063 109.47122063 109.47122063] special path GHNGPH,PN BCC(a=3) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 TET a 3.0 c 5.0 cell Cell([3.0, 3.0, 5.0]) cellpar [ 3. 3. 5. 90. 90. 90.] special path GXMGZRAZ,XR,MA TET(a=3, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 BCT1 a 6.0 c 5.0 cell Cell([[-3.0, 3.0, 2.5], [3.0, -3.0, 2.5], [3.0, 3.0, -2.5]]) cellpar [ 4.9244289 4.9244289 4.9244289 104.93552705 104.93552705 118.98208227] special path GXMGZPNZ1M,XP BCT(a=6, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 BCT2 a 3.0 c 5.0 cell Cell([[-1.5, 1.5, 2.5], [1.5, -1.5, 2.5], [1.5, 1.5, -2.5]]) cellpar [ 3.27871926 3.27871926 3.27871926 125.548744 125.548744 80.63108442] special path GXYSGZS1NPY1Z,XP BCT(a=3, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 ORC a 3.0 b 4.0 c 5.0 cell Cell([3.0, 4.0, 5.0]) cellpar [ 3. 4. 5. 90. 90. 90.] special path GXSYGZURTZ,YT,UX,SR ORC(a=3, b=4, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 ORCF1 a 1.5617376188860606 b 4.0 c 5.0 cell Cell([[0.0, 2.0, 2.5], [0.7808688094430303, 0.0, 2.5], [0.7808688094430303, 2.0, 0.0]]) cellpar [ 3.20156212 2.61911361 2.14703426 83.77498756 54.41469754 41.8103149 ] special path GYTZGXA1Y,TX1,XAZ,LG ORCF(a=1.56174, b=4, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 ORCF2 a 3.748170285326545 b 4.0 c 5.0 cell Cell([[0.0, 2.0, 2.5], [1.8740851426632725, 0.0, 2.5], [1.8740851426632725, 2.0, 0.0]]) cellpar [ 3.20156212 3.12445117 2.7408384 65.78700296 62.88085723 51.33213981] special path GYCDXGZD1HC,C1Z,XH1,HY,LG ORCF(a=3.74817, b=4, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 ORCF3 a 3.123475237772121 b 4.0 c 5.0 cell Cell([[0.0, 2.0, 2.5], [1.5617376188860606, 0.0, 2.5], [1.5617376188860606, 2.0, 0.0]]) cellpar [ 3.20156212 2.94771511 2.53752328 70.96914281 60.5037915 48.52706569] special path GYTZGXA1Y,XAZ,LG ORCF(a=3.12348, b=4, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 ORCI a 3.0 b 4.0 c 5.0 cell Cell([[-1.5, 2.0, 2.5], [1.5, -2.0, 2.5], [1.5, 2.0, -2.5]]) cellpar [ 3.53553391 3.53553391 3.53553391 129.7918195 111.10019602 90. ] special path GXLTWRX1ZGYSW,L1Y,Y1Z ORCI(a=3, b=4, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 ORCC a 3.0 b 4.0 c 5.0 cell Cell([[1.5, -2.0, 0.0], [1.5, 2.0, 0.0], [0.0, 0.0, 5.0]]) cellpar [ 2.5 2.5 5. 90. 90. 106.26020471] special path GXSRAZGYX1A1TY,ZT ORCC(a=3, b=4, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 HEX a 3.0 c 5.0 cell Cell([[1.5, -2.598076211353316, 0.0], [1.5, 2.598076211353316, 0.0], [0.0, 0.0, 5.0]]) cellpar [ 3. 3. 5. 90. 90. 120.] special path GMKGALHA,LM,KH HEX(a=3, c=5) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 RHL1 a 3.0 alpha 55.0 cell Cell([[2.6610324995346653, -1.3852458397051017, 0.0], [2.6610324995346653, 1.3852458397051017, 0.0], [1.9399191584703033, 0.0, 2.2883866934152253]]) cellpar [ 3. 3. 3. 55. 55. 55.] special path GLB1,BZGX,QFP1Z,LP RHL(a=3, alpha=55) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 RHL2 a 3.0 alpha 105.0 cell Cell([[1.826284287026162, -2.3800600208737057, 0.0], [1.826284287026162, 2.3800600208737057, 0.0], [-1.2754703210614213, 0.0, 2.7153591769950944]]) cellpar [ 3. 3. 3. 105. 105. 105.] special path GPZQGFP1Q1LZ RHL(a=3, alpha=105) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 MCL a 3.0 b 4.0 c 5.0 alpha 70.0 cell Cell([[3.0, 0.0, 0.0], [0.0, 4.0, 0.0], [0.0, 1.7101007166283442, 4.698463103929542]]) cellpar [ 3. 4. 5. 70. 90. 90.] special path GYHCEM1AXH1,MDZ,YD MCL(a=3, b=4, c=5, alpha=70) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 MCLC1 a 3.0 b 4.0 c 5.0 alpha 80.0 cell Cell([[1.5, 2.0, 0.0], [-1.5, 2.0, 0.0], [0.0, 0.8682408883346521, 4.92403876506104]]) cellpar [ 2.5 2.5 5. 82.01472822 82.01472822 73.73979529] special path GYFLI,I1ZF1,YX1,XGN,MG MCLC(a=3, b=4, c=5, alpha=80) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 MCLC3 a 5.4 b 4.0 c 10.0 alpha 80.0 cell Cell([[2.7, 2.0, 0.0], [-2.7, 2.0, 0.0], [0.0, 1.7364817766693041, 9.84807753012208]]) cellpar [ 3.36005952 3.36005952 10. 84.0673023 84.0673023 106.94228927] special path GYFHZIF1,H1Y1XGN,MG MCLC(a=5.4, b=4, c=10, alpha=80) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 MCLC5 a 4.0 b 4.0 c 4.4 alpha 70.0 cell Cell([[2.0, 2.0, 0.0], [-2.0, 2.0, 0.0], [0.0, 1.504888630632943, 4.134647531457997]]) cellpar [ 2.82842712 2.82842712 4.4 76.00455464 76.00455464 90. ] special path GYFLI,I1ZHF1,H1Y1XGN,MG MCLC(a=4, b=4, c=4.4, alpha=70) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 TRI1a a 4.698939955776829 b 4.248873823123456 c 3.816740973158153 alpha 52.80892817220547 beta 59.812875231745636 gamma 64.94308436907453 cell Cell([[4.698939955776829, 0.0, 0.0], [1.7994760209596883, 3.849001794597506, 0.0], [1.9191555212352234, 1.6495721976846447, 2.8571428571428585]]) cellpar [ 4.69893996 4.24887382 3.81674097 52.80892817 59.81287523 64.94308437] special path XGY,LGZ,NGM,RG TRI(a=4.69894, b=4.24887, c=3.81674, alpha=52.8089, beta=59.8129, gamma=64.9431) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 TRI1b a 4.621036185827776 b 4.353462305267801 c 4.048957176992954 alpha 125.43108863021608 beta 112.90382343192934 gamma 91.7816819026984 cell Cell([[4.621036185827776, 0.0, 0.0], [-0.13535438518689832, 4.3513576311075965, 0.0], [-1.5757951048971686, -2.397427517649373, 2.8571428571428554]]) cellpar [ 4.62103619 4.35346231 4.04895718 125.43108863 112.90382343 91.7816819 ] special path XGY,LGZ,NGM,RG TRI(a=4.62104, b=4.35346, c=4.04896, alpha=125.431, beta=112.904, gamma=91.7817) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 TRI2a a 4.3539270198828 b 3.9369063483833453 c 3.5910584813733144 alpha 57.85329859951993 beta 66.7383389733717 gamma 77.86954215542339 cell Cell([[4.3539270198828, 0.0, 0.0], [0.8272948574276761, 3.849001794597504, 0.0], [1.418219755590302, 1.6495721976846425, 2.8571428571428594]]) cellpar [ 4.35392702 3.93690635 3.59105848 57.8532986 66.73833897 77.86954216] special path XGY,LGZ,NGM,RG TRI(a=4.35393, b=3.93691, c=3.59106, alpha=57.8533, beta=66.7383, gamma=77.8695) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 TRI2b a 5.279738173763634 b 4.97402318373018 c 4.9230062127120995 alpha 137.92148593329694 beta 130.745756618323 gamma 61.023267768850964 cell Cell([[5.279738173763634, 0.0, 0.0], [2.40968740679927, 4.351357631107598, 0.0], [-3.2132640977512326, -2.3974275176493736, 2.857142857142857]]) cellpar [ 5.27973817 4.97402318 4.92300621 137.92148593 130.74575662 61.02326777] special path XGY,LGZ,NGM,RG TRI(a=5.27974, b=4.97402, c=4.92301, alpha=137.921, beta=130.746, gamma=61.0233) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 OBL a 3.0 b 3.35 alpha 77.85 cell Cell([[3.0, 0.0, 0.0], [0.7050803954013746, 3.2749597915120487, 0.0], [0.0, 0.0, 0.0]]) cellpar [ 3. 3.35 0. 90. 90. 77.85] special path GYHCH1XG OBL(a=3, b=3.35, alpha=77.85) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 RECT a 3.0 b 4.0 cell Cell([3.0, 4.0, 0.0]) cellpar [ 3. 4. 0. 90. 90. 90.] special path GXSYGS RECT(a=3, b=4) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 CRECT a 3.0 alpha 55.0 cell Cell([[3.0, 0.0, 0.0], [1.7207293090531386, 2.4574561328669753, 0.0], [0.0, 0.0, 0.0]]) cellpar [ 3. 3. 0. 90. 90. 55.] special path GXA1YG CRECT(a=3, alpha=55) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 HEX2D a 3.0 cell Cell([[3.0, 0.0, 0.0], [-1.5, 2.598076211353316, 0.0], [0.0, 0.0, 0.0]]) cellpar [ 3. 3. 0. 90. 90. 120.] special path GMKG HEX2D(a=3) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 SQR a 3.0 cell Cell([3.0, 3.0, 0.0]) cellpar [ 3. 3. 0. 90. 90. 90.] special path MGXM SQR(a=3) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 LINE a 3.0 cell Cell([3.0, 0.0, 0.0]) cellpar [ 3. 0. 0. 90. 90. 90.] special path GX LINE(a=3) .Global seed for "test/bravais/test_lattices.py:test_variants" was: 1934 bravais/test_line_lattice.py [[0. 0. 0. ] [0.5 0. 0. ]] [[0. 0. 0. ] [0. 0. 0.5]] .Global seed for "test/bravais/test_line_lattice.py:test_line_lattice" was: 425 bravais/test_main.py cub@012 --> cub OK [ 3.3 3.3 3.3 90. 90. 90. ] cub@201 --> cub OK [ 3.3 3.3 3.3 90. 90. 90. ] cub@120 --> cub OK [ 3.3 3.3 3.3 90. 90. 90. ] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 fcc@012 --> fcc OK [ 2.40416306 2.40416306 2.40416306 60. 60. 60. ] fcc@201 --> fcc OK [ 2.40416306 2.40416306 2.40416306 60. 60. 60. ] fcc@120 --> fcc OK [ 2.40416306 2.40416306 2.40416306 60. 60. 60. ] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 fcc@012 --> fcc OK [ 2.88499567 2.88499567 2.88499567 60. 60. 60. ] fcc@201 --> fcc OK [ 2.88499567 2.88499567 2.88499567 60. 60. 60. ] fcc@120 --> fcc OK [ 2.88499567 2.88499567 2.88499567 60. 60. 60. ] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 bcc@012 --> bcc OK [ 3.03108891 3.03108891 3.03108891 109.47122063 109.47122063 109.47122063] bcc@201 --> bcc OK [ 3.03108891 3.03108891 3.03108891 109.47122063 109.47122063 109.47122063] bcc@120 --> bcc OK [ 3.03108891 3.03108891 3.03108891 109.47122063 109.47122063 109.47122063] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 bcc@012 --> bcc OK [ 2.48549291 2.48549291 2.48549291 109.47122063 109.47122063 109.47122063] bcc@201 --> bcc OK [ 2.48549291 2.48549291 2.48549291 109.47122063 109.47122063 109.47122063] bcc@120 --> bcc OK [ 2.48549291 2.48549291 2.48549291 109.47122063 109.47122063 109.47122063] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 tet@012 --> tet OK [ 4. 4. 5. 90. 90. 90.] tet@201 --> tet OK [ 5. 4. 4. 90. 90. 90.] tet@120 --> tet OK [ 4. 5. 4. 90. 90. 90.] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 tet@012 --> tet OK [ 4. 5. 5. 90. 90. 90.] tet@201 --> tet OK [ 5. 4. 5. 90. 90. 90.] tet@120 --> tet OK [ 5. 5. 4. 90. 90. 90.] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 tet@012 --> tet OK [ 5. 4. 5. 90. 90. 90.] tet@201 --> tet OK [ 5. 5. 4. 90. 90. 90.] tet@120 --> tet OK [ 4. 5. 5. 90. 90. 90.] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 tet@012 --> tet OK [ 5. 5. 4. 90. 90. 90.] tet@201 --> tet OK [ 4. 5. 5. 90. 90. 90.] tet@120 --> tet OK [ 5. 4. 5. 90. 90. 90.] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 bct@012 --> bct OK [ 2.91547595 2.91547595 2.91547595 118.07248694 118.07248694 93.37228668] bct@201 --> bct OK [ 2.91547595 2.91547595 2.91547595 93.37228668 118.07248694 118.07248694] bct@120 --> bct OK [ 2.91547595 2.91547595 2.91547595 118.07248694 93.37228668 118.07248694] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 orc@012 --> orc OK [ 3. 4. 5. 90. 90. 90.] orc@201 --> orc OK [ 5. 3. 4. 90. 90. 90.] orc@120 --> orc OK [ 4. 5. 3. 90. 90. 90.] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 orcf@012 --> orcf OK [ 4.30116263 4.03112887 3.20156212 71.94465426 63.0076985 45.04764724] orcf@201 --> orcf OK [ 3.20156212 4.30116263 4.03112887 45.04764724 71.94465426 63.0076985 ] orcf@120 --> orcf OK [ 4.03112887 3.20156212 4.30116263 63.0076985 45.04764724 71.94465426] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 orci@012 --> orci OK [ 4.03112887 4.03112887 4.03112887 151.27339465 103.3423638 83.81769576] orci@201 --> orci OK [ 4.03112887 4.03112887 4.03112887 83.81769576 151.27339465 103.3423638 ] orci@120 --> orci OK [ 4.03112887 4.03112887 4.03112887 103.3423638 83.81769576 151.27339465] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 orcc@012 --> orcc OK [ 2.5 2.5 5. 90. 90. 106.26020471] orcc@201 --> orcc OK [ 5. 2.5 2.5 106.26020471 90. 90. ] orcc@120 --> orcc OK [ 2.5 5. 2.5 90. 106.26020471 90. ] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 hex@012 --> hex OK [ 2.88499567 2.88499567 7.06676729 90. 90. 60. ] hex@201 --> hex OK [ 7.06676729 2.88499567 2.88499567 60. 90. 90. ] hex@120 --> hex OK [ 2.88499567 7.06676729 2.88499567 90. 60. 90. ] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 hex@012 --> hex OK [ 5. 5. 6. 90. 90. 120.] hex@201 --> hex OK [ 6. 5. 5. 120. 90. 90.] hex@120 --> hex OK [ 5. 6. 5. 90. 120. 90.] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 rhl@012 --> rhl OK [ 4. 4. 4. 54. 54. 54.] rhl@201 --> rhl OK [ 4. 4. 4. 54. 54. 54.] rhl@120 --> rhl OK [ 4. 4. 4. 54. 54. 54.] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 mcl@012 --> mcl OK [ 2. 3. 4. 62. 90. 90.] mcl@201 --> mcl OK [ 4. 2. 3. 90. 62. 90.] mcl@120 --> mcl OK [ 3. 4. 2. 90. 90. 62.] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 mclc@012 --> mclc OK [ 2.5 2.5 5. 78.05016286 78.05016286 73.73979529] mclc@201 --> mclc OK [ 5. 2.5 2.5 73.73979529 78.05016286 78.05016286] mclc@120 --> mclc OK [ 2.5 5. 2.5 78.05016286 73.73979529 78.05016286] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 tri@012 --> tri OK [ 7. 6. 5. 65. 70. 80.] tri@201 --> tri OK [ 5. 7. 6. 80. 65. 70.] tri@120 --> tri OK [ 6. 5. 7. 70. 80. 65.] .Global seed for "test/bravais/test_main.py:test_bravais_check" was: 3936 sqr@012 --> sqr OK [ 3. 3. 0. 90. 90. 90.] sqr@012 --> sqr OK [ 3. 3. 10. 90. 90. 90.] sqr@201 --> sqr OK [10. 3. 3. 90. 90. 90.] sqr@120 --> sqr OK [ 3. 10. 3. 90. 90. 90.] crect@012 --> crect OK [ 3. 3. 0. 90. 90. 40.] rect@012 --> rect OK [ 3. 4. 0. 90. 90. 90.] rect@012 --> rect OK [ 3. 4. 10. 90. 90. 90.] rect@201 --> rect OK [10. 3. 4. 90. 90. 90.] rect@120 --> rect OK [ 4. 10. 3. 90. 90. 90.] hex2d@012 --> hex2d OK [ 3. 3. 0. 90. 90. 120.] obl@012 --> obl OK [ 3. 4. 0. 90. 90. 40.] .Global seed for "test/bravais/test_main.py:test_2d" was: 1436 crect@012 --> crect OK [ 3. 3. 10. 90. 90. 40.] crect@201 --> crect OK [10. 3. 3. 40. 90. 90.] crect@120 --> crect OK [ 3. 10. 3. 90. 40. 90.] .Global seed for "test/bravais/test_main.py:test_crect" was: 3680 hex2d@012 --> hex2d OK [ 3. 3. 0. 90. 90. 120.] .Global seed for "test/bravais/test_main.py:test_hex2d" was: 4472 obl@012 --> obl OK [ 1.234 4. 10. 90. 90. 40. ] obl@201 --> obl OK [10. 1.234 4. 40. 90. 90. ] obl@120 --> obl OK [ 4. 10. 1.234 90. 40. 90. ] .Global seed for "test/bravais/test_main.py:test_obl" was: 7406 line@012 --> line OK [ 1.234 0. 0. 90. 90. 90. ] line@012 --> line OK [ 1.234 1. 1. 90. 90. 90. ] line@012 --> line OK [ 0. 0. 1.234 90. 90. 90. ] line@012 --> line OK [ 1. 1. 1.234 90. 90. 90. ] .Global seed for "test/bravais/test_main.py:test_1d" was: 6158 bravais/test_orcc_mcl.py 218.75148019650834 218.75148019650834 cellpar1 [ 1. 2. 3.04138127 90. 99.46232221 90. ] cellpar2 [ 1. 2. 3.04138127 90. 99.46232221 90. ] [ 1. 2. 3.04121703 90. 99.44373879 90. ] [ 1. 2. 3.04121703 90. 99.44373879 90. ] .Global seed for "test/bravais/test_orcc_mcl.py:test_bravais_orcc_mcl" was: 177 bravais/test_reduce.py .Global seed for "test/bravais/test_reduce.py:test_reduce_lattice" was: 11878 bravais/test_standard_form.py check CUB(a=3) --> CUB(a=3) check CUB(a=3) --> CUB(a=3) check CUB(a=3) --> CUB(a=3) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check FCC(a=3) --> FCC(a=3) check FCC(a=3) --> FCC(a=3) check FCC(a=3) --> FCC(a=3) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check BCC(a=3) --> BCC(a=3.0000000000000004441) check BCC(a=3) --> BCC(a=3.0000000000000004441) check BCC(a=3) --> BCC(a=3.0000000000000004441) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check TET(a=3, c=5) --> TET(a=3, c=5) check TET(a=3, c=5) --> TET(a=3, c=5) check TET(a=3, c=5) --> TET(a=3, c=5) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check BCT(a=6, c=5) --> BCT(a=6, c=5) check BCT(a=6, c=5) --> BCT(a=6, c=4.9999999999999982236) check BCT(a=6, c=5) --> BCT(a=6, c=4.9999999999999982236) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check BCT(a=3, c=5) --> BCT(a=3, c=5) check BCT(a=3, c=5) --> BCT(a=2.9999999999999995559, c=5) check BCT(a=3, c=5) --> BCT(a=2.9999999999999995559, c=5) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check ORC(a=3, b=4, c=5) --> ORC(a=3, b=4, c=5) check ORC(a=3, b=4, c=5) --> ORC(a=3, b=4, c=5) check ORC(a=3, b=4, c=5) --> ORC(a=3, b=4, c=5) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check ORCF(a=1.5617376188860605524, b=4, c=5) --> ORCF(a=1.5617376188860605524, b=4, c=5) check ORCF(a=1.5617376188860605524, b=4, c=5) --> ORCF(a=1.5617376188860605524, b=4, c=5) check ORCF(a=1.5617376188860605524, b=4, c=5) --> ORCF(a=1.5617376188860605524, b=3.9999999999999995559, c=5) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check ORCF(a=3.7481702853265450592, b=4, c=5) --> ORCF(a=3.7481702853265450592, b=4, c=5) check ORCF(a=3.7481702853265450592, b=4, c=5) --> ORCF(a=3.7481702853265450592, b=4, c=4.9999999999999991118) check ORCF(a=3.7481702853265450592, b=4, c=5) --> ORCF(a=3.7481702853265450592, b=4, c=4.9999999999999991118) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check ORCF(a=3.1234752377721211047, b=4, c=5) --> ORCF(a=3.1234752377721211047, b=4, c=5) check ORCF(a=3.1234752377721211047, b=4, c=5) --> ORCF(a=3.1234752377721215488, b=3.9999999999999995559, c=5) check ORCF(a=3.1234752377721211047, b=4, c=5) --> ORCF(a=3.1234752377721215488, b=3.9999999999999995559, c=5) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check ORCI(a=3, b=4, c=5) --> ORCI(a=3, b=4, c=5) check ORCI(a=3, b=4, c=5) --> ORCI(a=2.9999999999999995559, b=4, c=5.0000000000000008882) check ORCI(a=3, b=4, c=5) --> ORCI(a=2.9999999999999995559, b=4, c=5.0000000000000008882) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check ORCC(a=3, b=4, c=5) --> ORCC(a=3, b=4, c=5) check ORCC(a=3, b=4, c=5) --> ORCC(a=2.9999999999999995559, b=4, c=5) check ORCC(a=3, b=4, c=5) --> ORCC(a=2.9999999999999995559, b=4, c=5) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check HEX(a=3, c=5) --> HEX(a=3, c=5) check HEX(a=3, c=5) --> HEX(a=3, c=5) check HEX(a=3, c=5) --> HEX(a=3, c=5) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check RHL(a=3, alpha=55) --> RHL(a=3, alpha=54.999999999999985789) check RHL(a=3, alpha=55) --> RHL(a=3.0000000000000004441, alpha=54.999999999999985789) check RHL(a=3, alpha=55) --> RHL(a=3.0000000000000004441, alpha=54.999999999999985789) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check RHL(a=3, alpha=105) --> RHL(a=3.0000000000000004441, alpha=105.00000000000001421) check RHL(a=3, alpha=105) --> RHL(a=3.0000000000000004441, alpha=105.00000000000001421) check RHL(a=3, alpha=105) --> RHL(a=3.0000000000000004441, alpha=105.00000000000001421) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check MCL(a=3, b=4, c=5, alpha=70) --> MCL(a=3, b=4, c=5, alpha=70) check MCL(a=3, b=4, c=5, alpha=70) --> MCL(a=3, b=4, c=5.0000000000000008882, alpha=70.000000000000014211) check MCL(a=3, b=4, c=5, alpha=70) --> MCL(a=3, b=4, c=5.0000000000000008882, alpha=70.000000000000014211) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check MCLC(a=3, b=4, c=5, alpha=80) --> MCLC(a=3, b=4, c=4.9999999999999991118, alpha=80) check MCLC(a=3, b=4, c=5, alpha=80) --> MCLC(a=3, b=4, c=4.9999999999999991118, alpha=79.999999999999985789) check MCLC(a=3, b=4, c=5, alpha=80) --> MCLC(a=3, b=4, c=4.9999999999999991118, alpha=79.999999999999985789) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check MCLC(a=5.4000000000000003553, b=4, c=10, alpha=80) --> MCLC(a=5.4000000000000003553, b=4, c=9.9999999999999982236, alpha=80) check MCLC(a=5.4000000000000003553, b=4, c=10, alpha=80) --> MCLC(a=5.4000000000000012434, b=3.9999999999999995559, c=9.9999999999999982236, alpha=79.999999999999985789) check MCLC(a=5.4000000000000003553, b=4, c=10, alpha=80) --> MCLC(a=5.4000000000000012434, b=3.9999999999999995559, c=9.9999999999999982236, alpha=79.999999999999985789) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check MCLC(a=4, b=4, c=4.4000000000000003553, alpha=70) --> MCLC(a=4, b=4, c=4.4000000000000003553, alpha=70) check MCLC(a=4, b=4, c=4.4000000000000003553, alpha=70) --> MCLC(a=4, b=4, c=4.4000000000000003553, alpha=70) check MCLC(a=4, b=4, c=4.4000000000000003553, alpha=70) --> MCLC(a=4, b=4, c=4.4000000000000003553, alpha=70) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check TRI(a=4.6989399557768294358, b=4.2488738231234561837, c=3.8167409731581529719, alpha=52.808928172205469309, beta=59.812875231745636029, gamma=64.943084369074526307) --> TRI(a=4.6989399557768294358, b=4.2488738231234561837, c=3.816740973158153416, alpha=52.808928172205476415, beta=59.812875231745636029, gamma=64.943084369074526307) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check TRI(a=4.6210361858277764213, b=4.3534623052678007582, c=4.04895717699295421, alpha=125.43108863021608101, beta=112.90382343192933945, gamma=91.781681902698394993) --> TRI(a=4.6210361858277764213, b=4.3534623052678007582, c=4.04895717699295421, alpha=125.43108863021608101, beta=112.90382343192933945, gamma=91.781681902698394993) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check TRI(a=4.3539270198827999536, b=3.9369063483833452999, c=3.5910584813733144038, alpha=57.853298599519931145, beta=66.738338973371696738, gamma=77.869542155423388863) --> TRI(a=4.3539270198827999536, b=3.9369063483833452999, c=3.5910584813733148479, alpha=57.85329859951993825, beta=66.738338973371710949, gamma=77.869542155423388863) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 check TRI(a=5.2797381737636337462, b=4.9740231837301802642, c=4.923006212712099483, alpha=137.9214859332969354, beta=130.74575661832301421, gamma=61.023267768850963932) --> TRI(a=5.2797381737636337462, b=4.9740231837301811524, c=4.923006212712099483, alpha=137.9214859332969354, beta=130.74575661832301421, gamma=61.023267768850963932) .Global seed for "test/bravais/test_standard_form.py:test_lattice" was: 12070 build_/test_attach.py .Global seed for "test/build_/test_attach.py:test_attach_molecules" was: 3911 .Global seed for "test/build_/test_attach.py:test_pbc" was: 8561 .Global seed for "test/build_/test_attach.py:test_attach_to_surface" was: 545 .Global seed for "test/build_/test_attach.py:test_attach_randomly" was: 1024 build_/test_build_bulk.py 3 Li bcc BCC(a=3.49) [3.02242866 3.02242866 3.02242866] bcc 1 Li 4 Be hcp HEX(a=2.29, c=3.58843) [2.29 2.29 3.58843] 6 C diamond FCC(a=3.57) [2.52437121 2.52437121 2.52437121] bcc 1 Li hcp 1 Be diamond 1 C 10 Ne fcc FCC(a=4.43) [3.13248304 3.13248304 3.13248304] bcc 1 Li hcp 1 Be diamond 1 C fcc 1 Ne 11 Na bcc BCC(a=4.23) [3.66328746 3.66328746 3.66328746] bcc 2 LiNa hcp 1 Be diamond 1 C fcc 1 Ne 12 Mg hcp HEX(a=3.21, c=5.21304) [3.21 3.21 5.21304] 13 Al fcc FCC(a=4.05) [2.86378246 2.86378246 2.86378246] bcc 2 LiNa hcp 2 BeMg diamond 1 C fcc 2 NeAl 14 Si diamond FCC(a=5.43) [3.83958982 3.83958982 3.83958982] bcc 2 LiNa hcp 2 BeMg diamond 2 CSi fcc 2 NeAl 18 Ar fcc FCC(a=5.26) [3.71938167 3.71938167 3.71938167] bcc 2 LiNa hcp 2 BeMg diamond 2 CSi fcc 3 NeAlAr 19 K bcc BCC(a=5.23) [4.52931286 4.52931286 4.52931286] bcc 3 LiNaK hcp 2 BeMg diamond 2 CSi fcc 3 NeAlAr 20 Ca fcc FCC(a=5.58) [3.94565584 3.94565584 3.94565584] bcc 3 LiNaK hcp 2 BeMg diamond 2 CSi fcc 4 NeAlArCa 21 Sc hcp HEX(a=3.31, c=5.27614) [3.31 3.31 5.27614] 22 Ti hcp HEX(a=2.95, c=4.6846) [2.95 2.95 4.6846] 23 V bcc BCC(a=3.02) [2.61539672 2.61539672 2.61539672] bcc 4 LiNaKV hcp 4 BeMgScTi diamond 2 CSi fcc 4 NeAlArCa 24 Cr bcc BCC(a=2.88) [2.49415316 2.49415316 2.49415316] bcc 5 LiNaKVCr hcp 4 BeMgScTi diamond 2 CSi fcc 4 NeAlArCa 26 Fe bcc BCC(a=2.87) [2.48549291 2.48549291 2.48549291] bcc 6 LiNaKVCrFe hcp 4 BeMgScTi diamond 2 CSi fcc 4 NeAlArCa 27 Co hcp HEX(a=2.51, c=4.07122) [2.51 2.51 4.07122] 28 Ni fcc FCC(a=3.52) [2.48901587 2.48901587 2.48901587] bcc 6 LiNaKVCrFe hcp 5 BeMgScTiCo diamond 2 CSi fcc 5 NeAlArCaNi 29 Cu fcc FCC(a=3.61) [2.55265548 2.55265548 2.55265548] bcc 6 LiNaKVCrFe hcp 5 BeMgScTiCo diamond 2 CSi fcc 6 NeAlArCaNiCu 30 Zn hcp HEX(a=2.66, c=4.93696) [2.66 2.66 4.93696] 32 Ge diamond FCC(a=5.66) [4.00222438 4.00222438 4.00222438] bcc 6 LiNaKVCrFe hcp 6 BeMgScTiCoZn diamond 3 CSiGe fcc 6 NeAlArCaNiCu 33 As rhombohedral RHL(a=4.13, alpha=54.1) [4.13 4.13 4.13] 36 Kr fcc FCC(a=5.72) [4.04465079 4.04465079 4.04465079] bcc 6 LiNaKVCrFe hcp 6 BeMgScTiCoZn diamond 3 CSiGe fcc 7 NeAlArCaNiCuKr rhombohedral 1 As 37 Rb bcc BCC(a=5.59) [4.84108201 4.84108201 4.84108201] bcc 7 LiNaKVCrFeRb hcp 6 BeMgScTiCoZn diamond 3 CSiGe fcc 7 NeAlArCaNiCuKr rhombohedral 1 As 38 Sr fcc FCC(a=6.08) [4.29920923 4.29920923 4.29920923] bcc 7 LiNaKVCrFeRb hcp 6 BeMgScTiCoZn diamond 3 CSiGe fcc 8 NeAlArCaNiCuKrSr rhombohedral 1 As 39 Y hcp HEX(a=3.65, c=5.73415) [3.65 3.65 5.73415] 40 Zr hcp HEX(a=3.23, c=5.14539) [3.23 3.23 5.14539] 41 Nb bcc BCC(a=3.3) [2.85788383 2.85788383 2.85788383] bcc 8 LiNaKVCrFeRbNb hcp 8 BeMgScTiCoZnYZr diamond 3 CSiGe fcc 8 NeAlArCaNiCuKrSr rhombohedral 1 As 42 Mo bcc BCC(a=3.15) [2.72798002 2.72798002 2.72798002] bcc 9 LiNaKVCrFeRbNbMo hcp 8 BeMgScTiCoZnYZr diamond 3 CSiGe fcc 8 NeAlArCaNiCuKrSr rhombohedral 1 As 43 Tc hcp HEX(a=2.74, c=4.39496) [2.74 2.74 4.39496] 44 Ru hcp HEX(a=2.7, c=4.2768) [2.7 2.7 4.2768] 45 Rh fcc FCC(a=3.8) [2.68700577 2.68700577 2.68700577] bcc 9 LiNaKVCrFeRbNbMo hcp 10 BeMgScTiCoZnYZrTcRu diamond 3 CSiGe fcc 9 NeAlArCaNiCuKrSrRh rhombohedral 1 As 46 Pd fcc FCC(a=3.89) [2.75064538 2.75064538 2.75064538] bcc 9 LiNaKVCrFeRbNbMo hcp 10 BeMgScTiCoZnYZrTcRu diamond 3 CSiGe fcc 10 NeAlArCaNiCuKrSrRhPd rhombohedral 1 As 47 Ag fcc FCC(a=4.09) [2.89206674 2.89206674 2.89206674] bcc 9 LiNaKVCrFeRbNbMo hcp 10 BeMgScTiCoZnYZrTcRu diamond 3 CSiGe fcc 11 NeAlArCaNiCuKrSrRhPdAg rhombohedral 1 As 48 Cd hcp HEX(a=2.98, c=5.62028) [2.98 2.98 5.62028] 49 In bct BCT(a=3.24562, c=4.93884) [3.37121049 3.37121049 3.37121049] 50 Sn bct BCT(a=5.82, c=3.17772) [4.41142563 4.41142563 4.41142563] 51 Sb rhombohedral RHL(a=4.51, alpha=57.6) [4.51 4.51 4.51] 54 Xe fcc FCC(a=6.2) [4.38406204 4.38406204 4.38406204] bcc 9 LiNaKVCrFeRbNbMo hcp 11 BeMgScTiCoZnYZrTcRuCd diamond 3 CSiGe fcc 12 NeAlArCaNiCuKrSrRhPdAgXe rhombohedral 2 AsSb bct 2 InSn 55 Cs bcc BCC(a=6.05) [5.23945369 5.23945369 5.23945369] bcc 10 LiNaKVCrFeRbNbMoCs hcp 11 BeMgScTiCoZnYZrTcRuCd diamond 3 CSiGe fcc 12 NeAlArCaNiCuKrSrRhPdAgXe rhombohedral 2 AsSb bct 2 InSn 56 Ba bcc BCC(a=5.02) [4.34744753 4.34744753 4.34744753] bcc 11 LiNaKVCrFeRbNbMoCsBa hcp 11 BeMgScTiCoZnYZrTcRuCd diamond 3 CSiGe fcc 12 NeAlArCaNiCuKrSrRhPdAgXe rhombohedral 2 AsSb bct 2 InSn 57 La hcp HEX(a=3.75, c=6.07125) [3.75 3.75 6.07125] 58 Ce fcc FCC(a=5.16) [3.64867099 3.64867099 3.64867099] bcc 11 LiNaKVCrFeRbNbMoCsBa hcp 12 BeMgScTiCoZnYZrTcRuCdLa diamond 3 CSiGe fcc 13 NeAlArCaNiCuKrSrRhPdAgXeCe rhombohedral 2 AsSb bct 2 InSn 59 Pr hcp HEX(a=3.67, c=5.92338) [3.67 3.67 5.92338] 60 Nd hcp HEX(a=3.66, c=5.90724) [3.66 3.66 5.90724] 62 Sm rhombohedral RHL(a=9, alpha=23.13) [9. 9. 9.] 63 Eu bcc BCC(a=4.61) [3.99237711 3.99237711 3.99237711] bcc 12 LiNaKVCrFeRbNbMoCsBaEu hcp 14 BeMgScTiCoZnYZrTcRuCdLaPrNd diamond 3 CSiGe fcc 13 NeAlArCaNiCuKrSrRhPdAgXeCe rhombohedral 3 AsSbSm bct 2 InSn 64 Gd hcp HEX(a=3.64, c=5.78032) [3.64 3.64 5.78032] 65 Tb hcp HEX(a=3.6, c=5.6916) [3.6 3.6 5.6916] 66 Dy hcp HEX(a=3.59, c=5.64707) [3.59 3.59 5.64707] 67 Ho hcp HEX(a=3.58, c=5.6206) [3.58 3.58 5.6206] 68 Er hcp HEX(a=3.56, c=5.5892) [3.56 3.56 5.5892] 69 Tm hcp HEX(a=3.54, c=5.5578) [3.54 3.54 5.5578] 70 Yb fcc FCC(a=5.49) [3.88201623 3.88201623 3.88201623] bcc 12 LiNaKVCrFeRbNbMoCsBaEu hcp 20 BeMgScTiCoZnYZrTcRuCdLaPrNdGdTbDyHoErTm diamond 3 CSiGe fcc 14 NeAlArCaNiCuKrSrRhPdAgXeCeYb rhombohedral 3 AsSbSm bct 2 InSn 71 Lu hcp HEX(a=3.51, c=5.56335) [3.51 3.51 5.56335] 72 Hf hcp HEX(a=3.2, c=5.0624) [3.2 3.2 5.0624] 73 Ta bcc BCC(a=3.31) [2.86654409 2.86654409 2.86654409] bcc 13 LiNaKVCrFeRbNbMoCsBaEuTa hcp 22 BeMgScTiCoZnYZrTcRuCdLaPrNdGdTbDyHoErTmLuHf diamond 3 CSiGe fcc 14 NeAlArCaNiCuKrSrRhPdAgXeCeYb rhombohedral 3 AsSbSm bct 2 InSn 74 W bcc BCC(a=3.16) [2.73664028 2.73664028 2.73664028] bcc 14 LiNaKVCrFeRbNbMoCsBaEuTaW hcp 22 BeMgScTiCoZnYZrTcRuCdLaPrNdGdTbDyHoErTmLuHf diamond 3 CSiGe fcc 14 NeAlArCaNiCuKrSrRhPdAgXeCeYb rhombohedral 3 AsSbSm bct 2 InSn 75 Re hcp HEX(a=2.76, c=4.4574) [2.76 2.76 4.4574] 76 Os hcp HEX(a=2.74, c=4.32646) [2.74 2.74 4.32646] 77 Ir fcc FCC(a=3.84) [2.71529004 2.71529004 2.71529004] bcc 14 LiNaKVCrFeRbNbMoCsBaEuTaW hcp 24 BeMgScTiCoZnYZrTcRuCdLaPrNdGdTbDyHoErTmLuHfReOs diamond 3 CSiGe fcc 15 NeAlArCaNiCuKrSrRhPdAgXeCeYbIr rhombohedral 3 AsSbSm bct 2 InSn 78 Pt fcc FCC(a=3.92) [2.77185858 2.77185858 2.77185858] bcc 14 LiNaKVCrFeRbNbMoCsBaEuTaW hcp 24 BeMgScTiCoZnYZrTcRuCdLaPrNdGdTbDyHoErTmLuHfReOs diamond 3 CSiGe fcc 16 NeAlArCaNiCuKrSrRhPdAgXeCeYbIrPt rhombohedral 3 AsSbSm bct 2 InSn 79 Au fcc FCC(a=4.08) [2.88499567 2.88499567 2.88499567] bcc 14 LiNaKVCrFeRbNbMoCsBaEuTaW hcp 24 BeMgScTiCoZnYZrTcRuCdLaPrNdGdTbDyHoErTmLuHfReOs diamond 3 CSiGe fcc 17 NeAlArCaNiCuKrSrRhPdAgXeCeYbIrPtAu rhombohedral 3 AsSbSm bct 2 InSn 80 Hg rhombohedral RHL(a=2.99, alpha=70.45) [2.99 2.99 2.99] 81 Tl hcp HEX(a=3.46, c=5.53254) [3.46 3.46 5.53254] 82 Pb fcc FCC(a=4.95) [3.50017857 3.50017857 3.50017857] bcc 14 LiNaKVCrFeRbNbMoCsBaEuTaW hcp 25 BeMgScTiCoZnYZrTcRuCdLaPrNdGdTbDyHoErTmLuHfReOsTl diamond 3 CSiGe fcc 18 NeAlArCaNiCuKrSrRhPdAgXeCeYbIrPtAuPb rhombohedral 4 AsSbSmHg bct 2 InSn 83 Bi rhombohedral RHL(a=4.75, alpha=57.14) [4.75 4.75 4.75] 89 Ac fcc FCC(a=5.31) [3.75473701 3.75473701 3.75473701] bcc 14 LiNaKVCrFeRbNbMoCsBaEuTaW hcp 25 BeMgScTiCoZnYZrTcRuCdLaPrNdGdTbDyHoErTmLuHfReOsTl diamond 3 CSiGe fcc 19 NeAlArCaNiCuKrSrRhPdAgXeCeYbIrPtAuPbAc rhombohedral 5 AsSbSmHgBi bct 2 InSn 90 Th fcc FCC(a=5.08) [3.59210245 3.59210245 3.59210245] bcc 14 LiNaKVCrFeRbNbMoCsBaEuTaW hcp 25 BeMgScTiCoZnYZrTcRuCdLaPrNdGdTbDyHoErTmLuHfReOsTl diamond 3 CSiGe fcc 20 NeAlArCaNiCuKrSrRhPdAgXeCeYbIrPtAuPbAcTh rhombohedral 5 AsSbSmHgBi bct 2 InSn .Global seed for "test/build_/test_build_bulk.py:test_build_bulk" was: 10371 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for 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seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for 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seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for 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seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_crystal_structures" was: 2820 .Global seed for "test/build_/test_build_bulk.py:test_complex_cubic" was: 2216 .Global seed for "test/build_/test_build_bulk.py:test_complex_cubic" was: 2216 build_/test_bulk.py .Global seed for "test/build_/test_bulk.py:test_bulk" was: 8218 [[0. 0. 0.]] [[0. 0. 0.]] .Global seed for "test/build_/test_bulk.py:test_sc" was: 1872 [[0. 0. 0. ] [0.5 0.5 0.5]] [[0. 0. 0. ] [0.5 0.5 0.5]] .Global seed for "test/build_/test_bulk.py:test_bcc" was: 360 [[0. 0. 0. ] [0.5 0.5 0.5]] [[0. 0. 0. ] [0.5 0.5 0.5]] .Global seed for "test/build_/test_bulk.py:test_cesiumchloride" was: 769 [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] .Global seed for "test/build_/test_bulk.py:test_fcc" was: 9061 [[0. 0. 0. ] [0.25 0.25 0.25] [0. 0.5 0.5 ] [0.25 0.75 0.75] [0.5 0. 0.5 ] [0.75 0.25 0.75] [0.5 0.5 0. ] [0.75 0.75 0.25]] [[0. 0. 0. ] [0.25 0.25 0.25] [0. 0.5 0.5 ] [0.25 0.75 0.75] [0.5 0. 0.5 ] [0.75 0.25 0.75] [0.5 0.5 0. ] [0.75 0.75 0.25]] .Global seed for "test/build_/test_bulk.py:test_diamond" was: 2569 [[0. 0. 0. ] [0.25 0.25 0.25] [0. 0.5 0.5 ] [0.25 0.75 0.75] [0.5 0. 0.5 ] [0.75 0.25 0.75] [0.5 0.5 0. ] [0.75 0.75 0.25]] [[0. 0. 0. ] [0.25 0.25 0.25] [0. 0.5 0.5 ] [0.25 0.75 0.75] [0.5 0. 0.5 ] [0.75 0.25 0.75] [0.5 0.5 0. ] [0.75 0.75 0.25]] .Global seed for "test/build_/test_bulk.py:test_zincblende" was: 4940 [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [6.55112222e-17 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [6.55112222e-17 5.00000000e-01 0.00000000e+00]] [[0. 0. 0. ] [0.5 0. 0. ] [0. 0.5 0.5] [0.5 0.5 0.5] [0.5 0. 0.5] [0. 0. 0.5] [0.5 0.5 0. ] [0. 0.5 0. ]] .Global seed for "test/build_/test_bulk.py:test_rocksalt" was: 12225 [[0. 0. 0. ] [0.25 0.25 0.25] [0.75 0.75 0.75] [0. 0.5 0.5 ] [0.25 0.75 0.75] [0.75 0.25 0.25] [0.5 0. 0.5 ] [0.75 0.25 0.75] [0.25 0.75 0.25] [0.5 0.5 0. ] [0.75 0.75 0.25] [0.25 0.25 0.75]] [[0. 0. 0. ] [0.25 0.25 0.25] [0.75 0.75 0.75] [0. 0.5 0.5 ] [0.25 0.75 0.75] [0.75 0.25 0.25] [0.5 0. 0.5 ] [0.75 0.25 0.75] [0.25 0.75 0.25] [0.5 0.5 0. ] [0.75 0.75 0.25] [0.25 0.25 0.75]] .Global seed for "test/build_/test_bulk.py:test_fluorite" was: 10734 .Global seed for "test/build_/test_bulk.py:test_magnetic_or_not" was: 2516 build_/test_connected.py .Global seed for "test/build_/test_connected.py:test_split_Si2H6" was: 6707 .Global seed for "test/build_/test_connected.py:test_split_biphenyl" was: 7525 .Global seed for "test/build_/test_connected.py:test_connected_atoms" was: 6516 .Global seed for "test/build_/test_connected.py:test_separate_dimer" was: 1985 build_/test_minimize_rotation_and_translation.py .Global seed for "test/build_/test_minimize_rotation_and_translation.py:test_with_pbc" was: 10390 .Global seed for "test/build_/test_minimize_rotation_and_translation.py:test_without_pbc" was: 1648 build_/test_supercells.py .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercell" was: 6468 .Global seed for "test/build_/test_supercells.py:test_make_supercells_arrays" was: 4450 .Global seed for "test/build_/test_supercells.py:test_make_supercells_arrays" was: 4450 .Global seed for "test/build_/test_supercells.py:test_make_supercells_arrays" was: 4450 .Global seed for 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"test/build_/test_supercells.py:test_make_supercells_arrays" was: 4450 .Global seed for "test/build_/test_supercells.py:test_make_supercells_arrays" was: 4450 .Global seed for "test/build_/test_supercells.py:test_make_supercells_arrays" was: 4450 .Global seed for "test/build_/test_supercells.py:test_make_supercells_arrays" was: 4450 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 .Global seed for "test/build_/test_supercells.py:test_make_supercell_vs_repeat" was: 4483 build_/test_surface.py .Global seed for "test/build_/test_surface.py:test_surface" was: 10519 .Global seed for "test/build_/test_surface.py:test_others" was: 10294 .Global seed for "test/build_/test_surface.py:test_others" was: 10294 build_/test_surface_stack.py OK bcc100 2 OK bcc110 2 OK bcc111 3 OK diamond100 4 OK diamond111 6 OK fcc100 2 OK fcc110 2 OK fcc111 3 OK hcp0001 2 OK hcp10m10 2 .Global seed for "test/build_/test_surface_stack.py:test_surface_stack" was: 1692 build_/test_surface_terminations.py .Global seed for "test/build_/test_surface_terminations.py:test_surface_terminations" was: 8003 calculator/abinit/test_abinit_cmdline.py s calculator/abinit/test_main.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_si_abinit_0 sGlobal seed for "test/calculator/abinit/test_main.py:test_si" was: 11540 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_au_abinit_fhi_0 sGlobal seed for "test/calculator/abinit/test_main.py:test_au" was: 6485 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_au_abinit_paw_0 sGlobal seed for "test/calculator/abinit/test_main.py:test_au" was: 6485 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fe_magmom_abinit0_0 sGlobal seed for "test/calculator/abinit/test_main.py:test_fe_magmom" was: 6678 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fe_magmom_abinit1_0 sGlobal seed for "test/calculator/abinit/test_main.py:test_fe_magmom" was: 6678 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2o_abinit_0 sGlobal seed for "test/calculator/abinit/test_main.py:test_h2o" was: 3064 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_o2_abinit_0 sGlobal seed for "test/calculator/abinit/test_main.py:test_o2" was: 5943 ss calculator/ace/test_ace.py s calculator/ace/test_ace_calculator.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_acemolecule_calculator0 .Global seed for "test/calculator/ace/test_ace_calculator.py:test_acemolecule_calculator" was: 11137 calculator/aims/test_H2O_aims.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_H2O_aims_aims_0 sGlobal seed for "test/calculator/aims/test_H2O_aims.py:test_H2O_aims" was: 11986 calculator/aims/test_aims_interface.py s calculator/aims/test_version.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_get_aims_version0 .Global seed for "test/calculator/aims/test_version.py:test_get_aims_version" was: 2898 calculator/amber/test_amber.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_amber0 sGlobal seed for "test/calculator/amber/test_amber.py:test_amber" was: 369 calculator/castep/test_castep_interface.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fundamental_params0 .Global seed for "test/calculator/castep/test_castep_interface.py:test_fundamental_params" was: 9126 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_castep_option0 .Global seed for "test/calculator/castep/test_castep_interface.py:test_castep_option" was: 7367 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_castep_cell0 .Global seed for "test/calculator/castep/test_castep_interface.py:test_castep_cell" was: 8701 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_castep_param0 .Global seed for "test/calculator/castep/test_castep_interface.py:test_castep_param" was: 3608 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_workflow0 .Global seed for "test/calculator/castep/test_castep_interface.py:test_workflow" was: 11537 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_set_kpoints0 .Global seed for "test/calculator/castep/test_castep_interface.py:test_set_kpoints" was: 10026 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_band_structure_setup0 .Global seed for "test/calculator/castep/test_castep_interface.py:test_band_structure_setup" was: 3218 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_get_indices_to_sort_back0 .Global seed for "test/calculator/castep/test_castep_interface.py:test_get_indices_to_sort_back" was: 85 calculator/cp2k/test_cp2k_H2_None.py s calculator/cp2k/test_cp2k_dcd.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_dcd_cp2k_0 sGlobal seed for "test/calculator/cp2k/test_cp2k_dcd.py:test_dcd" was: 7610 calculator/cp2k/test_cp2k_many.py ssssssssssss calculator/cp2k/test_cp2k_restart.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_restart0 .Global seed for "test/calculator/cp2k/test_cp2k_restart.py:test_restart" was: 2702 calculator/cp2k/test_cp2k_stress.py s calculator/crystal/test_bulk.py s calculator/crystal/test_graphene.py s calculator/crystal/test_molecule.py s calculator/demon/test_h2o.py s calculator/demon/test_h2o_xas_xes.py s 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/tmp/pytest-of-mockbuild/pytest-0/test_error_command0 .Global seed for "test/calculator/espresso/test_espresso.py:test_error_command" was: 2314 calculator/exciting/test_exciting.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ground_state_template_ini0 sGlobal seed for "test/calculator/exciting/test_exciting.py:test_ground_state_template_init" was: 4028 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ground_state_template_wri0 sGlobal seed for "test/calculator/exciting/test_exciting.py:test_ground_state_template_write_input" was: 534 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ground_state_template_rea0 sGlobal seed for "test/calculator/exciting/test_exciting.py:test_ground_state_template_read_results" was: 5556 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_get_total_energy_and_band0 sGlobal seed for "test/calculator/exciting/test_exciting.py:test_get_total_energy_and_bandgap" was: 11978 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ground_state_calculator_i0 sGlobal seed for "test/calculator/exciting/test_exciting.py:test_ground_state_calculator_init" was: 11007 calculator/exciting/test_runner.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_class_simple_binary_runne0 sGlobal seed for "test/calculator/exciting/test_runner.py:test_class_simple_binary_runner_init" was: 7318 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_class_simple_binary_runne1 sGlobal seed for "test/calculator/exciting/test_runner.py:test_class_simple_binary_runner_init" was: 7318 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_class_simple_binary_runne2 sGlobal seed for "test/calculator/exciting/test_runner.py:test_class_simple_binary_runner_init" was: 7318 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_class_simple_binary_runne3 sGlobal seed for "test/calculator/exciting/test_runner.py:test_class_simple_binary_runner_init" was: 7318 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compose_execution_list0 .Global seed for 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/tmp/pytest-of-mockbuild/pytest-0/test_rotation_from_projection0 .Global seed for "test/calculator/gpaw_/test_wannier.py:test_rotation_from_projection" was: 106 sssssssssssssssssssssssssssssssssssssssssssTestdir: /tmp/pytest-of-mockbuild/pytest-0/test_get_centers_gpaw_0 sGlobal seed for "test/calculator/gpaw_/test_wannier.py:test_get_centers" was: 10789 ssssssssssssssssssssssssTestdir: /tmp/pytest-of-mockbuild/pytest-0/test_arbitrary_s_orbitals0 .Global seed for "test/calculator/gpaw_/test_wannier.py:test_arbitrary_s_orbitals" was: 6373 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_init_orbitals_h20 .Global seed for "test/calculator/gpaw_/test_wannier.py:test_init_orbitals_h2" was: 9129 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_init_orbitals_ti0 .Global seed for "test/calculator/gpaw_/test_wannier.py:test_init_orbitals_ti" was: 1640 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_search_for_gamma_point0 .Global seed for 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calculator/kim/test_modify_parameters.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_modify_parameters0 sGlobal seed for "test/calculator/kim/test_modify_parameters.py:test_modify_parameters" was: 8476 calculator/kim/test_multi_neighlist.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_multi_neighlist0 sGlobal seed for "test/calculator/kim/test_multi_neighlist.py:test_multi_neighlist" was: 6647 calculator/kim/test_relax.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_relax0 sGlobal seed for "test/calculator/kim/test_relax.py:test_relax" was: 2500 calculator/kim/test_single_atom.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_single_atom0 sGlobal seed for "test/calculator/kim/test_single_atom.py:test_single_atom" was: 8676 calculator/kim/test_update_coords.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_update_coords0 sGlobal seed for "test/calculator/kim/test_update_coords.py:test_update_coords" was: 8196 calculator/kim/test_update_neighbor_parameters.py Testdir: 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/tmp/pytest-of-mockbuild/pytest-0/test_very_large0 .Global seed for "test/calculator/lammps/test_prism.py:test_very_large" was: 4808 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_xz_and_yz_00 .Global seed for "test/calculator/lammps/test_prism.py:test_xz_and_yz_0" was: 3159 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_xz_and_yz_10 .Global seed for "test/calculator/lammps/test_prism.py:test_xz_and_yz_1" was: 6971 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_sc_False_False_Fa0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_sc_False_False_Tr0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_sc_False_True_Fal0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_sc_False_True_Tru0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_sc_True_False_Fal0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_sc_True_False_Tru0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_sc_True_True_Fals0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_sc_True_True_True0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_bcc_False_False_F0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_bcc_False_False_T0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_bcc_False_True_Fa0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_bcc_False_True_Tr0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_bcc_True_False_Fa0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_bcc_True_False_Tr0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_bcc_True_True_Fal0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_bcc_True_True_Tru0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_fcc_False_False_F0 .Global 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Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_fcc_True_True_Tru0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_hcp_False_False_F0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_hcp_False_False_T0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_hcp_False_True_Fa0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_hcp_False_True_Tr0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_hcp_True_False_Fa0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_hcp_True_False_Tr0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_hcp_True_True_Fal0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vectors_hcp_True_True_Tru0 .Global seed for "test/calculator/lammps/test_prism.py:test_vectors" was: 9986 calculator/lammpslib/test_Pt_stress_cellopt.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_Pt_stress_cellopt_lammpsl0 sGlobal seed for "test/calculator/lammpslib/test_Pt_stress_cellopt.py:test_Pt_stress_cellopt" was: 3389 calculator/lammpslib/test_lammpslib_change_cell_bcs.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lammpslib_change_cell_bcs0 sGlobal seed for "test/calculator/lammpslib/test_lammpslib_change_cell_bcs.py:test_lammpslib_change_cell_bcs" was: 9554 calculator/lammpslib/test_lammpslib_neighlist_bug.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lammps_neighlist_buf_lamm0 sGlobal 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"test/calculator/lammpsrun/test_Pt_md_constraints_multistep.py:test_Pt_md_constraints_multistep" was: 3206 calculator/lammpsrun/test_Pt_stress_cellopt.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_Pt_stress_cellopt_lammpsr0 sGlobal seed for "test/calculator/lammpsrun/test_Pt_stress_cellopt.py:test_Pt_stress_cellopt" was: 9233 calculator/lammpsrun/test_lammps_units.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lammps_units_conversions_0 sGlobal seed for "test/calculator/lammpsrun/test_lammps_units.py:test_lammps_units_conversions" was: 5399 calculator/lammpsrun/test_no_data_file_wrap.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_no_data_file_wrap_lammpsr0 sGlobal seed for "test/calculator/lammpsrun/test_no_data_file_wrap.py:test_no_data_file_wrap" was: 9325 calculator/nwchem/test_nwchem_bands.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bands_nwchem_0 sGlobal seed for "test/calculator/nwchem/test_nwchem_bands.py:test_bands" was: 7631 calculator/nwchem/test_nwchem_broken_symmetry.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_main_nwchem_0 sGlobal seed for "test/calculator/nwchem/test_nwchem_broken_symmetry.py:test_main" was: 9078 calculator/nwchem/test_nwchem_cmdline.py s calculator/nwchem/test_nwchem_eigenvalues.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_eigenvalues_nwchem0 sGlobal seed for "test/calculator/nwchem/test_nwchem_eigenvalues.py:test_nwchem_eigenvalues" was: 5782 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_eigenvalues_nwchem1 sGlobal seed for "test/calculator/nwchem/test_nwchem_eigenvalues.py:test_nwchem_eigenvalues" was: 5782 calculator/nwchem/test_nwchem_h3o2m.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h3o2m_nwchem_0 sGlobal seed for "test/calculator/nwchem/test_nwchem_h3o2m.py:test_h3o2m" was: 4262 calculator/nwchem/test_nwchem_multitask.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_example_nwchem_params0_0 sGlobal seed for "test/calculator/nwchem/test_nwchem_multitask.py:test_example" was: 2593 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_example_nwchem_params1_0 sGlobal seed for "test/calculator/nwchem/test_nwchem_multitask.py:test_example" was: 2593 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_example_nwchem_params2_0 sGlobal seed for "test/calculator/nwchem/test_nwchem_multitask.py:test_example" was: 2593 calculator/nwchem/test_nwchem_parser.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parser0 .Global seed for "test/calculator/nwchem/test_nwchem_parser.py:test_parser" was: 6135 calculator/nwchem/test_nwchem_runmany.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_dft__2051_90 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_scf__2056_70 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_mp2__2060_10 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_direct_mp2_0 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_mp2__2060_11 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_direct_mp2_1 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_mp2__2060_12 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_scf__2056_71 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_ccsd__2060_0 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_tce__2060_30 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_tddft__20440 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_pspw__465_10 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_band__465_10 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nwchem_nwchem_paw__2065_60 sGlobal seed for "test/calculator/nwchem/test_nwchem_runmany.py:test_nwchem" was: 5436 calculator/nwchem/test_nwchem_spin_symmetry.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_main_nwchem_1 sGlobal seed for "test/calculator/nwchem/test_nwchem_spin_symmetry.py:test_main" was: 6082 calculator/nwchem/test_nwchem_stress.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_main_nwchem_2 sGlobal seed for "test/calculator/nwchem/test_nwchem_stress.py:test_main" was: 3171 calculator/nwchem/test_nwchem_version.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_version_nwchem_0 sGlobal seed for "test/calculator/nwchem/test_nwchem_version.py:test_version" was: 1002 calculator/octopus/test_big.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2o_octopus_0 sGlobal seed for "test/calculator/octopus/test_big.py:test_h2o" was: 7605 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_o2_octopus_0 sGlobal seed for "test/calculator/octopus/test_big.py:test_o2" was: 549 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_si_octopus_0 sGlobal seed for "test/calculator/octopus/test_big.py:test_si" was: 6146 calculator/onetep/test_onetep.py s calculator/openmx/test_md.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_md_openmx_0 sGlobal seed for "test/calculator/openmx/test_md.py:test_md" was: 5304 calculator/openmx/test_version.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_omx_version0 .Global seed for "test/calculator/openmx/test_version.py:test_parse_omx_version" was: 7194 calculator/plumed/test_plumed.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_units_plumed_0 sGlobal seed for "test/calculator/plumed/test_plumed.py:test_units" was: 11438 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_CVs_plumed_0 sGlobal seed for "test/calculator/plumed/test_plumed.py:test_CVs" was: 9898 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_metadyn_plumed_0 sGlobal seed for "test/calculator/plumed/test_plumed.py:test_metadyn" was: 10367 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_restart_plumed_0 sGlobal seed for "test/calculator/plumed/test_plumed.py:test_restart" was: 3905 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_postpro_plumed_0 sGlobal seed for "test/calculator/plumed/test_plumed.py:test_postpro" was: 10699 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pbc_plumed_0 sGlobal seed for "test/calculator/plumed/test_plumed.py:test_pbc" was: 11732 calculator/psi4/test_psi4_HF_3_21G.py s calculator/qchem/test_qchem_calculator.py s calculator/siesta/lrtddft/test_siesta_lrtddft.py s calculator/siesta/lrtddft/test_siesta_raman.py s calculator/siesta/test_bandstructure.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bands_siesta_0 sGlobal seed for "test/calculator/siesta/test_bandstructure.py:test_bands" was: 245 calculator/siesta/test_dos.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_dos_siesta_0 sGlobal seed for "test/calculator/siesta/test_dos.py:test_dos" was: 9295 calculator/siesta/test_fdf_io.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fdf_io_siesta_0 sGlobal seed for "test/calculator/siesta/test_fdf_io.py:test_fdf_io" was: 6032 calculator/siesta/test_siesta_read_eigenvalues.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_siesta_read_eigenvalues_s0 .Global seed for "test/calculator/siesta/test_siesta_read_eigenvalues.py:test_siesta_read_eigenvalues_soc" was: 9918 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_siesta_read_eigenvalues_s1 sGlobal seed for "test/calculator/siesta/test_siesta_read_eigenvalues.py:test_siesta_read_eigenvalues" was: 4800 calculator/siesta/test_siesta_version.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_siesta_version0 siesta-2.0.1 siesta-3.0-b siesta-3.0-rc2 siesta-3.1 siesta-3.2-pl-5 siesta-4.0--500 v4.0.2 siesta-4.1--736 .Global seed for "test/calculator/siesta/test_siesta_version.py:test_siesta_version" was: 4284 calculator/siesta/test_siesta_zmat.py sss calculator/siesta/test_write_input.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_simple_siesta_0 sGlobal seed for "test/calculator/siesta/test_write_input.py:test_simple" was: 8323 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_complex_siesta_0 sGlobal seed for "test/calculator/siesta/test_write_input.py:test_complex" was: 4030 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_set_fdf_arguments_siesta_0 sGlobal seed for "test/calculator/siesta/test_write_input.py:test_set_fdf_arguments" was: 11267 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_species_siesta_0 sGlobal seed for "test/calculator/siesta/test_write_input.py:test_species" was: 370 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pao_block_siesta_0 sGlobal seed for "test/calculator/siesta/test_write_input.py:test_pao_block" was: 9672 calculator/socketio/test_h2_stiffness.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_socketio_h2_siesta_0 sGlobal seed for "test/calculator/socketio/test_h2_stiffness.py:test_socketio_h2" was: 1131 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_socketio_h2_aims_0 sGlobal seed for "test/calculator/socketio/test_h2_stiffness.py:test_socketio_h2" was: 1131 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_socketio_h2_nwchem_0 sGlobal seed for "test/calculator/socketio/test_h2_stiffness.py:test_socketio_h2" was: 1131 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_socketio_h2_espresso_0 sGlobal seed for "test/calculator/socketio/test_h2_stiffness.py:test_socketio_h2" was: 1131 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_socketio_h2_abinit_0 sGlobal seed for "test/calculator/socketio/test_h2_stiffness.py:test_socketio_h2" was: 1131 calculator/socketio/test_integration.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_socketio_espresso_abinit_0 sGlobal seed for "test/calculator/socketio/test_integration.py:test_socketio_espresso" was: 10861 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_socketio_espresso_espress0 sGlobal seed for "test/calculator/socketio/test_integration.py:test_socketio_espresso" was: 10861 calculator/socketio/test_ipi_protocol_bfgs.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ipi_protocol_inet_0 Accepting clients on INET port 20066 Awaiting client Accepted connection from ('127.0.0.1', 45400) Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of Step Time Energy fmax BFGS: 0 18:03:18 29.295824 2.384830 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 1 18:03:18 27.370409 2.257720 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 2 18:03:18 20.372619 0.952687 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 3 18:03:18 20.009418 1.539874 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 4 18:03:19 19.399865 1.508640 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 5 18:03:19 17.497211 0.235020 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 6 18:03:19 17.436558 0.128260 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 7 18:03:19 17.423926 0.139269 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 8 18:03:19 17.416693 0.131138 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 9 18:03:19 17.400144 0.035121 Close socket server Step Time Energy fmax BFGS: 0 18:03:19 29.295824 2.384830 BFGS: 1 18:03:19 27.370409 2.257720 BFGS: 2 18:03:19 20.372619 0.952687 BFGS: 3 18:03:19 20.009418 1.539874 BFGS: 4 18:03:19 19.399865 1.508640 BFGS: 5 18:03:19 17.497211 0.235020 BFGS: 6 18:03:19 17.436558 0.128260 BFGS: 7 18:03:19 17.423926 0.139269 BFGS: 8 18:03:19 17.416693 0.131138 BFGS: 9 18:03:19 17.400144 0.035121 errs e=3.197442310920451e-14 f=2.1316282072803006e-14 pos=7.105427357601002e-15 .Global seed for "test/calculator/socketio/test_ipi_protocol_bfgs.py:test_ipi_protocol" was: 6161 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ipi_protocol_unix_0 Accepting clients on UNIX-socket /tmp/ipi_ase_ipi_protocol_bfgs_test_16925 Awaiting client Accepted connection from Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of Step Time Energy fmax BFGS: 0 18:03:19 29.295824 2.384830 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 1 18:03:19 27.370409 2.257720 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 2 18:03:19 20.372619 0.952687 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 3 18:03:19 20.009418 1.539874 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 4 18:03:19 19.399865 1.508640 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 5 18:03:19 17.497211 0.235020 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 6 18:03:19 17.436558 0.128260 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 7 18:03:19 17.423926 0.139269 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 8 18:03:19 17.416693 0.131138 Driver: calculate Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'NEEDINIT' Driver: sendinit Driver: sendmsg 'INIT' Driver: send 4 bytes of Driver: send 4 bytes of Driver: send 1 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'READY' Driver: sendposdata Driver: sendmsg 'POSDATA' Driver: send 72 bytes of Driver: send 72 bytes of Driver: send 4 bytes of Driver: send 1320 bytes of Driver: status Driver: sendmsg 'STATUS' Driver: recvmsg 'HAVEDATA' Driver: sendrecv_force Driver: sendmsg 'GETFORCE' Driver: recvmsg 'FORCEREADY' Driver: recv 8 bytes of Driver: recv 4 bytes of Driver: recv 1320 bytes of Driver: recv 72 bytes of Driver: recv 4 bytes of Driver: recv 1 bytes of BFGS: 9 18:03:19 17.400144 0.035121 Close socket server Step Time Energy fmax BFGS: 0 18:03:19 29.295824 2.384830 BFGS: 1 18:03:19 27.370409 2.257720 BFGS: 2 18:03:19 20.372619 0.952687 BFGS: 3 18:03:19 20.009418 1.539874 BFGS: 4 18:03:19 19.399865 1.508640 BFGS: 5 18:03:20 17.497211 0.235020 BFGS: 6 18:03:20 17.436558 0.128260 BFGS: 7 18:03:20 17.423926 0.139269 BFGS: 8 18:03:20 17.416693 0.131138 BFGS: 9 18:03:20 17.400144 0.035121 errs e=3.197442310920451e-14 f=2.1316282072803006e-14 pos=7.105427357601002e-15 .Global seed for "test/calculator/socketio/test_ipi_protocol_bfgs.py:test_ipi_protocol" was: 6161 calculator/socketio/test_python_interface.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_socketio_python0 Step Time Energy fmax BFGS: 0 18:03:20 0.147981 0.449969 BFGS: 1 18:03:20 0.130063 0.424576 BFGS: 2 18:03:20 0.035022 0.304005 BFGS: 3 18:03:20 0.024287 0.178845 BFGS: 4 18:03:20 0.022052 0.178977 BFGS: 5 18:03:20 0.011065 0.122154 BFGS: 6 18:03:20 0.007088 0.115334 BFGS: 7 18:03:20 0.004834 0.095970 BFGS: 8 18:03:20 0.003809 0.104548 BFGS: 9 18:03:20 0.002052 0.094926 BFGS: 10 18:03:20 0.000563 0.060954 BFGS: 11 18:03:20 -0.000194 0.039619 BFGS: 12 18:03:20 -0.000360 0.031860 BFGS: 13 18:03:20 -0.000418 0.026537 BFGS: 14 18:03:20 -0.000512 0.019556 BFGS: 15 18:03:20 -0.000627 0.017100 BFGS: 16 18:03:20 -0.000712 0.015319 BFGS: 17 18:03:20 -0.000749 0.011978 BFGS: 18 18:03:20 -0.000771 0.013567 BFGS: 19 18:03:20 -0.000806 0.015110 BFGS: 20 18:03:20 -0.000862 0.014795 BFGS: 21 18:03:20 -0.000919 0.012512 BFGS: 22 18:03:20 -0.000954 0.011444 BFGS: 23 18:03:20 -0.000972 0.009456 .Global seed for "test/calculator/socketio/test_python_interface.py:test_socketio_python" was: 8510 calculator/socketio/test_socket_io_mpi_line.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_socketio_mpi_generator0 .Global seed for "test/calculator/socketio/test_socket_io_mpi_line.py:test_socketio_mpi_generator" was: 10649 calculator/test_al.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_al_openmx_0 sGlobal seed for "test/calculator/test_al.py:test_al" was: 11180 calculator/test_bond_polarizability.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_CC_bond0 .Global seed for "test/calculator/test_bond_polarizability.py:test_CC_bond" was: 10070 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_symmetry0 .Global seed for "test/calculator/test_bond_polarizability.py:test_symmetry" was: 10334 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_2to30 .Global seed for "test/calculator/test_bond_polarizability.py:test_2to3" was: 3710 calculator/test_calculator.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_directory_and_label0 .Global seed for "test/calculator/test_calculator.py:test_directory_and_label" was: 632 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_deprecated_get_spin_polar0 .Global seed for "test/calculator/test_calculator.py:test_deprecated_get_spin_polarized" was: 7475 calculator/test_ch4_energy.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_gaussian_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_gamess_us_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_siesta_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_openmx_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_octopus_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_nwchem_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_gpaw_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_espresso_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_cp2k_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_aims_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_reaction_abinit_0 sGlobal seed for "test/calculator/test_ch4_energy.py:test_ch4_reaction" was: 4698 calculator/test_command.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_ace_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_amber_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_castep_0 dummy shell command from environment castep .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_cp2k_0 dummy shell command from environmentcp2k_shell .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_crystal_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_demon_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_demonnano_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_dftb_0 dummy shell command from environment > dftb.out .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_dftd3_0 ['dummy', 'shell', 'command', 'from', 'environment', 'ase_dftd3.POSCAR', '-func', 'pbe', '-grad', '-pbc', '-cnthr', '40.0', '-cutoff', '95.0', '-zero'] .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_dmol_0 dummy shell command from environment tmp > tmp.out .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_elk_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_gamess_us_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_gaussian_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_gromacs_0 dummy shell command from environment mdrun -s gromacs.tpr -o gromacs.trr -e gromacs.edr -g gromacs.log -c gromacs.g96 > MM.log 2>&1 .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_gulp_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_lammpsrun_0 ['dummy', 'shell', 'command', 'from', 'environment', '-echo', 'log', '-screen', 'none', '-log', '/dev/stdout'] .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_mopac_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_nwchem_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_openmx_0 dummy shell command from environment openmx.dat > /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_openmx_0/openmx.log .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_siesta_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_envvar_command_vasp_0 dummy shell command from environment .Global seed for "test/calculator/test_command.py:test_envvar_command" was: 9572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_ace_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_amber_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_castep_0 dummy command via keyword castep dummy command via keyword castep dummy command via keyword castep .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_cp2k_0 dummy command via keyword cp2k_shell dummy command via keyword cp2k_shell dummy command via keyword cp2k_shell .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_crystal_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_demon_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_demonnano0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_dftb_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_dftd3_0 ['dummy', 'command', 'via', 'keyword', 'ase_dftd3.POSCAR', '-func', 'pbe', '-grad', '-pbc', '-cnthr', '40.0', '-cutoff', '95.0', '-zero'] ['dummy', 'command', 'via', 'keyword', 'ase_dftd3.POSCAR', '-func', 'pbe', '-grad', '-pbc', '-cnthr', '40.0', '-cutoff', '95.0', '-zero'] ['dummy', 'command', 'via', 'keyword', 'ase_dftd3.POSCAR', '-func', 'pbe', '-grad', '-pbc', '-cnthr', '40.0', '-cutoff', '95.0', '-zero'] .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_dmol_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_elk_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_gamess_us0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_gaussian_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_gromacs_0 dummy command via keyword mdrun -s gromacs.tpr -o gromacs.trr -e gromacs.edr -g gromacs.log -c gromacs.g96 > MM.log 2>&1 dummy command via keyword mdrun -s gromacs.tpr -o gromacs.trr -e gromacs.edr -g gromacs.log -c gromacs.g96 > MM.log 2>&1 dummy command via keyword mdrun -s gromacs.tpr -o gromacs.trr -e gromacs.edr -g gromacs.log -c gromacs.g96 > MM.log 2>&1 .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_gulp_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_lammpsrun0 ['dummy', 'command', 'via', 'keyword', '-echo', 'log', '-screen', 'none', '-log', '/dev/stdout'] ['dummy', 'command', 'via', 'keyword', '-echo', 'log', '-screen', 'none', '-log', '/dev/stdout'] ['dummy', 'command', 'via', 'keyword', '-echo', 'log', '-screen', 'none', '-log', '/dev/stdout'] .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_mopac_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_nwchem_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_openmx_0 dummy command via keyword openmx.dat > /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_openmx_0/openmx.log dummy command via keyword openmx.dat > /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_openmx_0/openmx.log dummy command via keyword openmx.dat > /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_openmx_0/openmx.log .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_siesta_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_keyword_command_vasp_0 dummy command via keyword dummy command via keyword dummy command via keyword .Global seed for "test/calculator/test_command.py:test_keyword_command" was: 10201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_amber_0 sander -O -i mm.in -o mm.out -p mm.top -c mm.crd -r mm_dummy.crd .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_castep_0 castep castep .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_cp2k_0 cp2k_shell .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_dftb_0 dftb+ > dftb.out .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_dftd3_0 ['dftd3', 'ase_dftd3.POSCAR', '-func', 'pbe', '-grad', '-pbc', '-cnthr', '40.0', '-cutoff', '95.0', '-zero'] .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_elk_0 elk > elk.out .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_gamess_0 rungms gamess_us.inp > gamess_us.log 2> gamess_us.err .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_gaussia0 g16 < Gaussian.com > Gaussian.log .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_gulp_0 gulp < gulp.gin > gulp.got .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_lammpsr0 ['lammps', '-echo', 'log', '-screen', 'none', '-log', '/dev/stdout'] .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_mopac_0 mopac mopac.mop 2> /dev/null .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_nwchem_0 nwchem nwchem.nwi > nwchem.nwo .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_qchem_0 qchem qchem.inp qchem.out .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_default_siesta_0 siesta < siesta.fdf > siesta.out .Global seed for "test/calculator/test_command.py:test_nocommand_default" was: 6431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_raise_ace_0 .Global seed for "test/calculator/test_command.py:test_nocommand_raise" was: 8908 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_raise_demonnano0 .Global seed for "test/calculator/test_command.py:test_nocommand_raise" was: 8908 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_raise_crystal_0 .Global seed for "test/calculator/test_command.py:test_nocommand_raise" was: 8908 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_raise_demon_0 .Global seed for "test/calculator/test_command.py:test_nocommand_raise" was: 8908 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_raise_dmol_0 .Global seed for "test/calculator/test_command.py:test_nocommand_raise" was: 8908 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_raise_gromacs_0 .Global seed for "test/calculator/test_command.py:test_nocommand_raise" was: 8908 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_nocommand_raise_vasp_0 .Global seed for "test/calculator/test_command.py:test_nocommand_raise" was: 8908 calculator/test_dftd3.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_forces_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_forces" was: 1274 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_d2_old_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_d2_old" was: 7153 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_d3_bj_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_d3_bj" was: 3250 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_d3_zerom_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_d3_zerom" was: 479 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_d3_bjm_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_d3_bjm" was: 7734 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_alternative_tz_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_alternative_tz" was: 7620 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_d3_zero_abc_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_d3_zero_abc" was: 8816 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_d3_zero_revpbe_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_d3_zero_revpbe" was: 1079 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bad_xc_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_bad_xc" was: 10881 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_custom_damping_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_custom_damping" was: 7668 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_d3_bj_abc_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_d3_bj_abc" was: 4044 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_d3_zerom_b3lyp_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_d3_zerom_b3lyp" was: 8295 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_diamond_stress_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_diamond_stress" was: 4413 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_free_energy_bug_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_free_energy_bug" was: 7926 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_non_dftd3_property_dftd3_0 sGlobal seed for "test/calculator/test_dftd3.py:test_non_dftd3_property" was: 1721 calculator/test_eam.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_eam0 Cohesive Energy for Al = -3.3662847608919386 eV read/write check error = -2.414377174076246e-08 .Global seed for "test/calculator/test_eam.py:test_eam" was: 3049 calculator/test_eam_run.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_eam_run_eam_0 sGlobal seed for "test/calculator/test_eam_run.py:test_eam_run" was: 8379 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_potential_eam_Pt_u3_0 sGlobal seed for "test/calculator/test_eam_run.py:test_read_potential" was: 226 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_potential_eam_NiAlH_0 sGlobal seed for "test/calculator/test_eam_run.py:test_read_potential" was: 226 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_potential_eam_NiAlH_1 sGlobal seed for "test/calculator/test_eam_run.py:test_read_potential" was: 226 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_potential_eam_AlCu_a0 sGlobal seed for "test/calculator/test_eam_run.py:test_read_potential" was: 226 calculator/test_gulp.py s calculator/test_gulp_opt.py s calculator/test_h2.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2dft_gaussian_0 sGlobal seed for "test/calculator/test_h2.py:test_h2dft" was: 4556 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2dft_gamess_us_0 sGlobal seed for "test/calculator/test_h2.py:test_h2dft" was: 4556 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2dft_cp2k_0 sGlobal seed for "test/calculator/test_h2.py:test_h2dft" was: 4556 calculator/test_h2_bond_force.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_bond_siesta_0 sGlobal seed for "test/calculator/test_h2_bond_force.py:test_h2_bond" was: 10994 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_bond_nwchem_0 sGlobal seed for "test/calculator/test_h2_bond_force.py:test_h2_bond" was: 10994 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_bond_mopac_0 sGlobal seed for "test/calculator/test_h2_bond_force.py:test_h2_bond" was: 10994 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_bond_gpaw_0 sGlobal seed for "test/calculator/test_h2_bond_force.py:test_h2_bond" was: 10994 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_bond_espresso_0 sGlobal seed for "test/calculator/test_h2_bond_force.py:test_h2_bond" was: 10994 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_bond_cp2k_0 sGlobal seed for "test/calculator/test_h2_bond_force.py:test_h2_bond" was: 10994 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_bond_abinit_0 sGlobal seed for "test/calculator/test_h2_bond_force.py:test_h2_bond" was: 10994 calculator/test_h2morse.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_gs_minimum0 .Global seed for "test/calculator/test_h2morse.py:test_gs_minimum" was: 4906 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_gs_io_overlap0 .Global seed for "test/calculator/test_h2morse.py:test_gs_io_overlap" was: 9053 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_excited_state0 .Global seed for "test/calculator/test_h2morse.py:test_excited_state" was: 4653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_excited_io0 .Global seed for "test/calculator/test_h2morse.py:test_excited_io" was: 11103 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_traditional0 .Global seed for "test/calculator/test_h2morse.py:test_traditional" was: 7862 calculator/test_harmonic.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cartesians0 Step Time Energy fmax BFGS: 0 18:03:21 -14.222189 0.000000 Step Time Energy fmax BFGS: 0 18:03:21 145.098852 130.334552 BFGS: 1 18:03:21 99.234358 109.323626 BFGS: 2 18:03:21 61.044986 89.236483 BFGS: 3 18:03:21 30.483482 68.679401 BFGS: 4 18:03:21 7.839872 48.251106 BFGS: 5 18:03:21 -6.888551 27.783722 BFGS: 6 18:03:21 -13.691042 7.444038 BFGS: 7 18:03:21 -14.221613 0.086473 BFGS: 8 18:03:21 -14.221834 0.063985 BFGS: 9 18:03:21 -14.222188 0.008808 BFGS: 10 18:03:21 -14.222189 0.001885 BFGS: 11 18:03:21 -14.222189 0.000001 BFGS: 12 18:03:21 -14.222189 0.000000 BFGS: 13 18:03:21 -14.222189 0.000000 Step Time Energy fmax BFGS: 0 18:03:21 14.339439 47.473006 BFGS: 1 18:03:21 -1.360969 30.281518 BFGS: 2 18:03:21 -10.427193 15.630579 BFGS: 3 18:03:21 -13.405388 3.897054 BFGS: 4 18:03:21 -13.821175 3.266607 BFGS: 5 18:03:21 -14.108105 2.734784 BFGS: 6 18:03:21 -14.213821 0.809212 BFGS: 7 18:03:21 -14.221968 0.135292 BFGS: 8 18:03:21 -14.222186 0.014357 BFGS: 9 18:03:21 -14.222189 0.001142 BFGS: 10 18:03:21 -14.222189 0.000005 BFGS: 11 18:03:21 -14.222189 0.000000 BFGS: 12 18:03:21 -14.222189 0.000000 .Global seed for "test/calculator/test_harmonic.py:test_cartesians" was: 5204 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_constraints_with_cartesia0 Step Time Energy fmax BFGS: 0 18:03:21 1058.751773 320.865083 BFGS: 1 18:03:21 943.035002 302.369081 BFGS: 2 18:03:21 839.946320 285.702564 BFGS: 3 18:03:21 745.376101 269.210284 BFGS: 4 18:03:21 659.384022 253.431726 BFGS: 5 18:03:21 580.351578 237.986189 BFGS: 6 18:03:21 507.757988 222.901365 BFGS: 7 18:03:21 440.945831 208.068688 BFGS: 8 18:03:21 379.528317 193.456769 BFGS: 9 18:03:21 323.169102 179.019460 BFGS: 10 18:03:21 271.625960 164.729187 BFGS: 11 18:03:21 224.704417 150.560461 BFGS: 12 18:03:21 182.254494 136.494491 BFGS: 13 18:03:21 144.156584 122.515687 BFGS: 14 18:03:21 110.315502 108.611920 BFGS: 15 18:03:21 80.654247 94.773530 BFGS: 16 18:03:21 55.109899 80.993106 BFGS: 17 18:03:21 33.630164 67.265177 BFGS: 18 18:03:21 16.170673 53.586200 BFGS: 19 18:03:21 2.692616 39.954816 BFGS: 20 18:03:21 -6.839617 26.372870 BFGS: 21 18:03:21 -12.461682 12.848910 BFGS: 22 18:03:21 -14.221020 0.183800 BFGS: 23 18:03:21 -14.221479 0.144493 BFGS: 24 18:03:21 -14.222189 0.000007 BFGS: 25 18:03:21 -14.222189 0.000000 BFGS: 26 18:03:21 -14.222189 0.000000 BFGS: 27 18:03:21 -14.222189 0.000000 BFGS: 28 18:03:21 -14.222189 0.000000 BFGS: 29 18:03:21 -14.222189 0.000000 BFGS: 30 18:03:21 -14.222189 0.000000 Step Time Energy fmax BFGS: 0 18:03:21 -14.222189 0.000000 .Global seed for "test/calculator/test_harmonic.py:test_constraints_with_cartesians" was: 4417 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_raise_Errors0 .Global seed for "test/calculator/test_harmonic.py:test_raise_Errors" was: 1401 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_internals0 Step Time Energy fmax BFGS: 0 18:03:21 -11.633256 19.475842 BFGS: 1 18:03:21 -13.782810 6.524623 BFGS: 2 18:03:21 -14.094713 1.077375 BFGS: 3 18:03:21 -14.141470 0.980665 BFGS: 4 18:03:21 -14.212540 0.985933 BFGS: 5 18:03:21 -14.221252 0.303640 BFGS: 6 18:03:21 -14.222135 0.078075 BFGS: 7 18:03:21 -14.222189 0.001160 BFGS: 8 18:03:21 -14.222189 0.000020 BFGS: 9 18:03:21 -14.222189 0.000000 BFGS: 10 18:03:21 -14.222189 0.000000 Step Time Energy fmax BFGS: 0 18:03:21 102.420388 81.964463 BFGS: 1 18:03:21 63.435326 66.022830 BFGS: 2 18:03:21 34.105805 51.831942 BFGS: 3 18:03:21 14.072994 38.743355 BFGS: 4 18:03:21 0.405870 27.141573 BFGS: 5 18:03:21 -7.922691 16.588234 BFGS: 6 18:03:21 -12.348831 7.569492 BFGS: 7 18:03:21 -13.856544 3.487962 BFGS: 8 18:03:21 -14.039282 3.143034 BFGS: 9 18:03:21 -14.210074 0.995367 BFGS: 10 18:03:21 -14.221382 0.273045 BFGS: 11 18:03:21 -14.222111 0.092214 BFGS: 12 18:03:21 -14.222189 0.003549 BFGS: 13 18:03:21 -14.222189 0.000086 BFGS: 14 18:03:21 -14.222189 0.000001 BFGS: 15 18:03:21 -14.222189 0.000000 BFGS: 16 18:03:21 -14.222189 0.000000 Step Time Energy fmax BFGS: 0 18:03:21 -11.753352 16.699781 BFGS: 1 18:03:21 -13.796298 5.714707 BFGS: 2 18:03:21 -14.104315 1.320846 BFGS: 3 18:03:21 -14.157704 1.016692 BFGS: 4 18:03:21 -14.220040 0.457714 BFGS: 5 18:03:21 -14.222113 0.094990 BFGS: 6 18:03:21 -14.222189 0.003631 BFGS: 7 18:03:21 -14.222189 0.000390 BFGS: 8 18:03:21 -14.222189 0.000020 BFGS: 9 18:03:21 -14.222189 0.000000 .Global seed for "test/calculator/test_harmonic.py:test_internals" was: 5451 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compatible_with_ase_vibra0 Step Time Energy fmax BFGS: 0 18:03:21 2.565968 7.358175 BFGS: 1 18:03:21 1.905567 1.190806 BFGS: 2 18:03:21 1.881186 0.343272 BFGS: 3 18:03:21 1.879169 0.024273 BFGS: 4 18:03:21 1.879156 0.008121 BFGS: 5 18:03:21 1.879153 0.008494 BFGS: 6 18:03:21 1.879102 0.035508 BFGS: 7 18:03:21 1.879045 0.050057 BFGS: 8 18:03:21 1.878963 0.050275 BFGS: 9 18:03:21 1.878903 0.028747 BFGS: 10 18:03:21 1.878884 0.004954 BFGS: 11 18:03:21 1.878884 0.000140 BFGS: 12 18:03:21 1.878884 0.000033 BFGS: 13 18:03:21 1.878884 0.000009 BFGS: 14 18:03:21 1.878884 0.000001 BFGS: 15 18:03:21 1.878884 0.000000 BFGS: 16 18:03:21 1.878884 0.000000 .Global seed for "test/calculator/test_harmonic.py:test_compatible_with_ase_vibrations" was: 11743 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_thermodynamic_integration0 .Global seed for "test/calculator/test_harmonic.py:test_thermodynamic_integration" was: 11694 calculator/test_lj.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_minimum_energy0 .Global seed for "test/calculator/test_lj.py:test_minimum_energy" was: 1711 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_minimum_forces0 .Global seed for "test/calculator/test_lj.py:test_minimum_forces" was: 7501 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_system_changes0 .Global seed for "test/calculator/test_lj.py:test_system_changes" was: 7796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_finite_difference0 .Global seed for "test/calculator/test_lj.py:test_finite_difference" was: 9322 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bulk_energies0 .Global seed for "test/calculator/test_lj.py:test_bulk_energies" was: 7160 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bulk_forces0 .Global seed for "test/calculator/test_lj.py:test_bulk_forces" was: 4869 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bulk_stress0 .Global seed for "test/calculator/test_lj.py:test_bulk_stress" was: 8520 calculator/test_mopac.py ss calculator/test_morse.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_gs_minimum_energy0 .Global seed for "test/calculator/test_morse.py:test_gs_minimum_energy" was: 7080 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_gs_vibrations0 .Global seed for "test/calculator/test_morse.py:test_gs_vibrations" was: 193 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cutoff0 .Global seed for "test/calculator/test_morse.py:test_cutoff" was: 11505 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_forces0 .Global seed for "test/calculator/test_morse.py:test_forces" was: 490 calculator/test_orca.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_orca_version_from_string0 .Global seed for "test/calculator/test_orca.py:test_orca_version_from_string" was: 8196 sTestdir: /tmp/pytest-of-mockbuild/pytest-0/test_ohh_orca_0 sGlobal seed for "test/calculator/test_orca.py:test_ohh" was: 7224 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_orca_orca_0 sGlobal seed for "test/calculator/test_orca.py:test_orca" was: 1960 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_orca_charged_dipole_orca_0 sGlobal seed for "test/calculator/test_orca.py:test_orca_charged_dipole" was: 1927 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_orca_charged_dipole_orca_1 sGlobal seed for "test/calculator/test_orca.py:test_orca_charged_dipole" was: 1927 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_orca_sp_orca_0 sGlobal seed for "test/calculator/test_orca.py:test_orca_sp" was: 6776 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_orca_use_last_energy_orca0 sGlobal seed for "test/calculator/test_orca.py:test_orca_use_last_energy" was: 3485 calculator/test_orca_qmmm.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_qmmm_orca_0 sGlobal seed for "test/calculator/test_orca_qmmm.py:test_qmmm" was: 7170 calculator/test_polarizability.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_shapes0 .Global seed for "test/calculator/test_polarizability.py:test_shapes" was: 4617 calculator/test_si_stress.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_si_stress_siesta_0 sGlobal seed for "test/calculator/test_si_stress.py:test_si_stress" was: 8536 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_si_stress_espresso_0 sGlobal seed for "test/calculator/test_si_stress.py:test_si_stress" was: 8536 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_si_stress_abinit_0 sGlobal seed for "test/calculator/test_si_stress.py:test_si_stress" was: 8536 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_si_stress_gpaw_0 sGlobal seed for "test/calculator/test_si_stress.py:test_si_stress" was: 8536 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_si_stress_aims_0 sGlobal seed for "test/calculator/test_si_stress.py:test_si_stress" was: 8536 calculator/test_subprocess_calculator.py ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['energy'], ['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 'initial_magmoms']) ARGS (, Atoms(symbols='Au8', pbc=[False, True, True], cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.18], [4.08, 4.08, 0.0]]), ['energy'], ['cell', 'pbc', 'positions']) Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_subprocess_calculator_emt0 .Global seed for "test/calculator/test_subprocess_calculator.py:test_subprocess_calculator_emt" was: 9364 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 'initial_magmoms']) Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_subprocess_calculator_opt0 Step Time Energy fmax BFGS: 0 18:03:22 0.178001 0.689276 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 1 18:03:22 0.145890 0.593748 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 2 18:03:22 0.039345 0.193106 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 3 18:03:22 0.035963 0.142278 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 4 18:03:22 0.034423 0.120206 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 5 18:03:22 0.030094 0.116579 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 6 18:03:22 0.025874 0.119814 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 7 18:03:22 0.023258 0.092895 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 8 18:03:22 0.022597 0.066366 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 9 18:03:22 0.022361 0.056367 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 10 18:03:22 0.022012 0.056626 ARGS (, Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]), ['forces'], ['positions']) BFGS: 11 18:03:22 0.021495 0.046066 .Global seed for "test/calculator/test_subprocess_calculator.py:test_subprocess_calculator_optimize" was: 155 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_subprocess_calculator_mpi0 sGlobal seed for "test/calculator/test_subprocess_calculator.py:test_subprocess_calculator_mpi" was: 7703 ARGS (, (2,), {'b': 3}) a and b 2 3 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_function_evaluation0 .Global seed for "test/calculator/test_subprocess_calculator.py:test_function_evaluation" was: 4145 calculator/test_traj.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_traj_gamess_us_0 sGlobal seed for "test/calculator/test_traj.py:test_h2_traj" was: 9657 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_traj_crystal_0 sGlobal seed for "test/calculator/test_traj.py:test_h2_traj" was: 9657 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_traj_vasp_0 sGlobal seed for "test/calculator/test_traj.py:test_h2_traj" was: 9657 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_traj_abinit_0 sGlobal seed for "test/calculator/test_traj.py:test_h2_traj" was: 9657 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_traj_cp2k_0 sGlobal seed for "test/calculator/test_traj.py:test_h2_traj" was: 9657 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_traj_emt_0 .Global seed for "test/calculator/test_traj.py:test_h2_traj" was: 9657 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_traj_psi4_0 sGlobal seed for "test/calculator/test_traj.py:test_h2_traj" was: 9657 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_traj_gpaw_0 sGlobal seed for "test/calculator/test_traj.py:test_h2_traj" was: 9657 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_h2_traj_aims_0 sGlobal seed for "test/calculator/test_traj.py:test_h2_traj" was: 9657 calculator/test_ts09.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ts090 .Global seed for "test/calculator/test_ts09.py:test_ts09" was: 6792 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ts09_polarizability0 .Global seed for "test/calculator/test_ts09.py:test_ts09_polarizability" was: 3517 calculator/turbomole/test_turbomole_2h2o.py s calculator/turbomole/test_turbomole_H2.py ss calculator/turbomole/test_turbomole_au13.py s calculator/turbomole/test_turbomole_calculator.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_turbomole_empty0 .Global seed for "test/calculator/turbomole/test_turbomole_calculator.py:test_turbomole_empty" was: 10320 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_turbomole_default0 .Global seed for "test/calculator/turbomole/test_turbomole_calculator.py:test_turbomole_default" was: 10604 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_execute_good0 .Global seed for "test/calculator/turbomole/test_turbomole_calculator.py:test_execute_good" was: 5963 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_execute_fail0 .Global seed for "test/calculator/turbomole/test_turbomole_calculator.py:test_execute_fail" was: 575 calculator/turbomole/test_turbomole_h2o.py ss calculator/turbomole/test_turbomole_h3o2m.py s calculator/turbomole/test_turbomole_optimizer.py ss calculator/turbomole/test_turbomole_parameters.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_default0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_default" was: 10033 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_uhf0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_uhf" was: 8166 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_update_wron0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_update_wrong_type" was: 747 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_update_inva0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_update_invalid_name" was: 6801 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_restart_upd0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_restart_update" was: 6537 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_verify_empt0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_verify_empty_define_str" was: 11344 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_verify_mult0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_verify_mult_ndefined" was: 8081 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_verify_mult1 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_verify_mult_wrong_value" was: 10624 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_verify_init0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_verify_initial_guess" was: 7870 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_verify_roh0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_verify_roh" was: 6159 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_verify_bsl0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_verify_bsl" was: 4750 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_verify_c2v0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_verify_c2v" was: 3229 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_tm_parameters_define_str0 .Global seed for "test/calculator/turbomole/test_turbomole_parameters.py:test_tm_parameters_define_str" was: 4208 calculator/turbomole/test_turbomole_qmmm.py s calculator/turbomole/test_turbomole_reader.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_data_group0 .Global seed for "test/calculator/turbomole/test_turbomole_reader.py:test_parse_data_group" was: 139 calculator/turbomole/test_turbomole_statpt.py s calculator/vasp/test_vasp_Al_volrelax.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_Al_volrelax_vasp_0 sGlobal seed for "test/calculator/vasp/test_vasp_Al_volrelax.py:test_vasp_Al_volrelax" was: 8080 calculator/vasp/test_vasp_calculator.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_verify_no_run0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_verify_no_run" was: 8112 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_check_atoms0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_check_atoms" was: 3712 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_not_atoms_None_0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_not_atoms" was: 6147 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_not_atoms_a_string_0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_not_atoms" was: 6147 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_not_atoms_bad_atoms2_0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_not_atoms" was: 6147 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bad_pbc_pbc0_0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_bad_pbc" was: 9677 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bad_pbc_pbc1_0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_bad_pbc" was: 9677 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bad_pbc_pbc2_0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_bad_pbc" was: 9677 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_no_cell0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_vasp_no_cell" was: 3142 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_spinpol_vs_ispin0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_spinpol_vs_ispin" was: 807 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lines0_magmoms_ref0_0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test" was: 1458 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lines1_magmoms_ref1_0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test" was: 1458 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_magnetic_moment0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_read_magnetic_moment" was: 7477 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_name0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_vasp_name" was: 8531 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_get_calculator0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_vasp_get_calculator" was: 8400 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_make_command_envvar_ASE_V0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_make_command_envvar" was: 1991 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_make_command_envvar_VASP_0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_make_command_envvar" was: 1991 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_make_command_envvar_VASP_1 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_make_command_envvar" was: 1991 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_make_command_no_envvar0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_make_command_no_envvar" was: 11293 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_make_command_explicit0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_make_command_explicit" was: 5968 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_as_dict0 .Global seed for "test/calculator/vasp/test_vasp_calculator.py:test_as_dict" was: 9934 calculator/vasp/test_vasp_charge.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_charge_vasp_0 sGlobal seed for "test/calculator/vasp/test_vasp_charge.py:test_vasp_charge" was: 4077 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_no_inputs_vasp_0 sGlobal seed for "test/calculator/vasp/test_vasp_charge.py:test_vasp_no_inputs" was: 3862 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_minus_charge_vasp_0 sGlobal seed for "test/calculator/vasp/test_vasp_charge.py:test_vasp_minus_charge" was: 7331 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_nelect_charge_confli0 sGlobal seed for "test/calculator/vasp/test_vasp_charge.py:test_vasp_nelect_charge_conflict" was: 8989 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_nelect_no_write_vasp0 sGlobal seed for "test/calculator/vasp/test_vasp_charge.py:test_vasp_nelect_no_write" was: 10545 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_nelect_vasp_0 sGlobal seed for "test/calculator/vasp/test_vasp_charge.py:test_vasp_nelect" was: 9632 calculator/vasp/test_vasp_check_state.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_check_state_vasp_0 sGlobal seed for "test/calculator/vasp/test_vasp_check_state.py:test_vasp_check_state" was: 12297 calculator/vasp/test_vasp_co.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_co_vasp_0 sGlobal seed for "test/calculator/vasp/test_vasp_co.py:test_vasp_co" was: 1471 calculator/vasp/test_vasp_converge.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_converge0 .Global seed for "test/calculator/vasp/test_vasp_converge.py:test_vasp_converge" was: 10687 calculator/vasp/test_vasp_freq.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_freq_vasp_0 sGlobal seed for "test/calculator/vasp/test_vasp_freq.py:test_vasp_freq" was: 4703 calculator/vasp/test_vasp_get_dos.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_Si_get_dos_vasp_0 sGlobal seed for "test/calculator/vasp/test_vasp_get_dos.py:test_vasp_Si_get_dos" was: 11278 calculator/vasp/test_vasp_incar.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_str_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_str_key" was: 3597 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_special_str_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_special_str_key" was: 2084 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_float_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_float_key" was: 3607 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_exp_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_exp_key" was: 4431 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_int_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_int_key" was: 8077 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_list_bool_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_list_bool_key" was: 182 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bool_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_bool_key" was: 11944 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_special_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_special_key" was: 10803 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_list_float_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_list_float_key" was: 9049 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_dict_key0 .Global seed for "test/calculator/vasp/test_vasp_incar.py:test_dict_key" was: 763 calculator/vasp/test_vasp_input.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_sorting0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_sorting" was: 12276 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_magmom_random_list_0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_write_magmom" was: 10940 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_magmom_random_tuple0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_write_magmom" was: 10940 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_magmom_random_array0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_write_magmom" was: 10940 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_magmom_ones_list_0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_write_magmom" was: 10940 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_magmom_ones_tuple_0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_write_magmom" was: 10940 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_magmom_ones_array_0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_write_magmom" was: 10940 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_magmom_binaries_lis0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_write_magmom" was: 10940 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_magmom_binaries_tup0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_write_magmom" was: 10940 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_magmom_binaries_arr0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_write_magmom" was: 10940 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_atoms_with_initial_magmom0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_atoms_with_initial_magmoms" was: 11155 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_atoms_with_initial_magmom1 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_atoms_with_initial_magmoms" was: 11155 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_atoms_with_initial_magmom2 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_atoms_with_initial_magmoms" was: 11155 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_from_bool0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_vasp_from_bool" was: 12122 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_to_bool0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_vasp_to_bool" was: 9375 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_args_without_comment0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_vasp_args_without_comment" was: 5733 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_args_without_comment1 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_vasp_args_without_comment" was: 5733 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_args_without_comment2 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_vasp_args_without_comment" was: 5733 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_xc0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_vasp_xc" was: 10205 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ichain0 .Global seed for "test/calculator/vasp/test_vasp_input.py:test_ichain" was: 5418 calculator/vasp/test_vasp_kpoints.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_kpoints_1110 .Global seed for "test/calculator/vasp/test_vasp_kpoints.py:test_vasp_kpoints_111" was: 249 Testdir: 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1] [ 4 -3 6]] 9.379164112033322e-13 [ 0.63553324 0.97788744 0.81364113 15.10448253 2.80203038 13.85230099] [[ 4 -5 4] [ 0 0 -1] [-3 4 -2]] 2.6147972675971687e-12 [ 0.56560349 0.83609039 0.9996961 23.0216384 12.52604503 30.60824566] [[ 2 2 1] [ 0 1 1] [-1 -2 -1]] 4.263256414560601e-14 [ 1.03759401 1.48989137 0.93095543 33.02973861 64.17962269 31.15812862] [[ 1 12 8] [ -1 -14 -9] [ 1 13 8]] 9.919176591210999e-12 [ 0.93212725 0.66016129 0.6058941 10.05863659 26.78366173 27.98946747] [[ 0 -1 1] [-1 1 1] [ 1 0 -3]] 5.684341886080802e-14 .Global seed for "test/cell/test_niggli_op.py:test_niggli_op" was: 7457 cell/test_standard_form.py .Global seed for "test/cell/test_standard_form.py:test_standard_form" was: 10219 cell/test_supercell.py .Global seed for "test/cell/test_supercell.py:test_supercell" was: 7414 .Global seed for "test/cell/test_supercell.py:test_bcc_to_cub_transformation" was: 8422 natoms 1 err 5.329070518200751e-15 natoms 12 err 4.2934406030425976e-15 natoms 10 err 3.729655473350135e-15 natoms 4 err 2.6645352591003757e-15 natoms 1 err 1.7763568394002505e-15 natoms 6 err 3.849351393192535e-15 natoms 4 err 3.1086244689504383e-15 natoms 2 err 0.0 natoms 8 err 4.218847493575595e-15 natoms 6 err 6.808789643208968e-15 .Global seed for "test/cell/test_supercell.py:test_random_transformations" was: 9830 .Global seed for "test/cell/test_supercell.py:test_supercell_issue_938" was: 686 cli/test_ag.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ag0 .Global seed for "test/cli/test_ag.py:test_ag" was: 532 cli/test_bandstructure.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ase_bandstructure0 .Global seed for "test/cli/test_bandstructure.py:test_ase_bandstructure" was: 4898 cli/test_bzplot.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bzplot_3_dim_0 .Global seed for "test/cli/test_bzplot.py:test_bzplot" was: 5557 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bzplot_2_dim_0 .Global seed for "test/cli/test_bzplot.py:test_bzplot" was: 5557 Testdir: 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...]] input-file [input-file ...] ase exec: error: At least one of '-e' or '-E' must be provided Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_exec_fail_withoutcode0 .Global seed for "test/cli/test_exec.py:test_exec_fail_withoutcode" was: 1410 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_exec_atoms0 .Global seed for "test/cli/test_exec.py:test_exec_atoms" was: 167 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_exec_index0 .Global seed for "test/cli/test_exec.py:test_exec_index" was: 4552 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_exec_images0 .Global seed for "test/cli/test_exec.py:test_exec_images" was: 8823 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_exec_file0 .Global seed for "test/cli/test_exec.py:test_exec_file" was: 12340 cli/test_imports.py .Global seed for "test/cli/test_imports.py:test_imports" was: 2897 cli/test_info.py .Global seed for "test/cli/test_info.py:test_info" was: 4570 .Global seed for "test/cli/test_info.py:test_info_formats" was: 8169 .Global seed for "test/cli/test_info.py:test_info_calculators" was: 1858 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_info_file_ok0 .Global seed for "test/cli/test_info.py:test_info_file_ok" was: 12302 .Global seed for "test/cli/test_info.py:test_info_file_fail" was: 6654 cli/test_run.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_run_eos0 volumes: [15.98080768 16.64200032 17.3211835 18.01859871] energies: [0.017451204908742746, -7.88534814946118e-05, 0.012073049531008628, 0.04904069271734368] fitted energy: -0.00013539413926366706 fitted volume: 16.683585504881137 bulk modulus: 1.0852003245651558 eos type: sjeos .Global seed for "test/cli/test_run.py:test_run_eos" was: 1797 constraints/test_CO2linear_Au111.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_au111_False_0 Step Time Energy fmax BFGS: 0 18:03:33 7.561109 16.284366 BFGS: 1 18:03:33 4.128567 4.125883 BFGS: 2 18:03:33 3.452053 1.676668 BFGS: 3 18:03:33 3.076748 0.812893 BFGS: 4 18:03:33 2.938451 0.763856 BFGS: 5 18:03:33 2.840313 0.828248 BFGS: 6 18:03:33 2.771979 0.712877 BFGS: 7 18:03:33 2.729886 0.579690 BFGS: 8 18:03:33 2.698008 0.372445 BFGS: 9 18:03:33 2.668628 0.423726 BFGS: 10 18:03:33 2.646426 0.384542 BFGS: 11 18:03:33 2.626110 0.365045 BFGS: 12 18:03:33 2.600137 0.332212 BFGS: 13 18:03:33 2.578640 0.248491 BFGS: 14 18:03:33 2.566459 0.195686 BFGS: 15 18:03:33 2.560183 0.163398 BFGS: 16 18:03:33 2.555909 0.130484 BFGS: 17 18:03:33 2.549642 0.134133 BFGS: 18 18:03:33 2.544320 0.111270 BFGS: 19 18:03:33 2.541376 0.071135 BFGS: 20 18:03:33 2.540041 0.074447 BFGS: 21 18:03:33 2.539191 0.064931 BFGS: 22 18:03:33 2.538287 0.048483 .Global seed for "test/constraints/test_CO2linear_Au111.py:test_au111" was: 6293 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_au111_True_0 Step Time Energy fmax BFGS: 0 18:03:33 7.561109 16.284366 BFGS: 1 18:03:33 4.128567 4.125883 BFGS: 2 18:03:33 3.452053 1.676668 BFGS: 3 18:03:33 3.076748 0.812893 BFGS: 4 18:03:33 2.938451 0.763856 BFGS: 5 18:03:33 2.840313 0.828248 BFGS: 6 18:03:33 2.771979 0.712877 BFGS: 7 18:03:33 2.729886 0.579690 BFGS: 8 18:03:33 2.698008 0.372445 BFGS: 9 18:03:33 2.668628 0.423726 BFGS: 10 18:03:33 2.646426 0.384542 BFGS: 11 18:03:33 2.626110 0.365045 BFGS: 12 18:03:33 2.600137 0.332212 BFGS: 13 18:03:33 2.578640 0.248491 BFGS: 14 18:03:34 2.566459 0.195686 BFGS: 15 18:03:34 2.560183 0.163398 BFGS: 16 18:03:34 2.555909 0.130484 BFGS: 17 18:03:34 2.549642 0.134133 BFGS: 18 18:03:34 2.544320 0.111270 BFGS: 19 18:03:34 2.541376 0.071135 BFGS: 20 18:03:34 2.540041 0.074447 BFGS: 21 18:03:34 2.539191 0.064931 BFGS: 22 18:03:34 2.538287 0.048483 .Global seed for "test/constraints/test_CO2linear_Au111.py:test_au111" was: 6293 constraints/test_external_force.py Step Time Energy fmax FIRE: 0 18:03:34 2.089514 6.204335 FIRE: 1 18:03:34 1.809958 3.586324 FIRE: 2 18:03:34 1.745239 3.133771 FIRE: 3 18:03:34 1.662928 2.119746 FIRE: 4 18:03:34 1.627775 1.701188 FIRE: 5 18:03:34 1.624733 1.593994 FIRE: 6 18:03:34 1.619371 1.393791 FIRE: 7 18:03:34 1.612856 1.126453 FIRE: 8 18:03:34 1.606371 0.825385 FIRE: 9 18:03:34 1.600695 0.778596 FIRE: 10 18:03:34 1.595974 0.806870 FIRE: 11 18:03:34 1.591793 0.801466 FIRE: 12 18:03:34 1.587084 0.856083 FIRE: 13 18:03:34 1.581170 0.914887 FIRE: 14 18:03:34 1.573494 0.900151 FIRE: 15 18:03:34 1.563560 0.820807 FIRE: 16 18:03:34 1.550463 0.810042 FIRE: 17 18:03:34 1.532646 0.899445 FIRE: 18 18:03:34 1.508882 0.815008 FIRE: 19 18:03:34 1.479784 0.654968 FIRE: 20 18:03:34 1.447047 0.710295 FIRE: 21 18:03:34 1.413290 0.554541 FIRE: 22 18:03:34 1.393679 0.411763 FIRE: 23 18:03:34 1.414821 1.076763 FIRE: 24 18:03:34 1.411725 0.913448 FIRE: 25 18:03:34 1.407224 0.640580 FIRE: 26 18:03:34 1.403233 0.507220 FIRE: 27 18:03:34 1.400327 0.627934 FIRE: 28 18:03:34 1.397713 0.635156 FIRE: 29 18:03:34 1.394817 0.510780 FIRE: 30 18:03:34 1.392262 0.266605 FIRE: 31 18:03:34 1.391423 0.132949 FIRE: 32 18:03:34 1.391407 0.126099 FIRE: 33 18:03:34 1.391379 0.112870 FIRE: 34 18:03:34 1.391345 0.094188 FIRE: 35 18:03:34 1.391313 0.071443 FIRE: 36 18:03:34 1.391289 0.046680 FIRE: 37 18:03:34 1.391276 0.035500 FIRE: 38 18:03:34 1.391272 0.052991 FIRE: 39 18:03:34 1.391272 0.052503 FIRE: 40 18:03:34 1.391271 0.051535 FIRE: 41 18:03:34 1.391269 0.050101 FIRE: 42 18:03:34 1.391267 0.048227 FIRE: 43 18:03:34 1.391265 0.045943 FIRE: 44 18:03:34 1.391263 0.043290 FIRE: 45 18:03:34 1.391260 0.040320 FIRE: 46 18:03:34 1.391257 0.036738 FIRE: 47 18:03:34 1.391254 0.032521 FIRE: 48 18:03:34 1.391250 0.027710 FIRE: 49 18:03:34 1.391246 0.022450 FIRE: 50 18:03:34 1.391242 0.023638 FIRE: 51 18:03:34 1.391237 0.025691 FIRE: 52 18:03:34 1.391233 0.026693 FIRE: 53 18:03:34 1.391228 0.025951 FIRE: 54 18:03:34 1.391222 0.022831 FIRE: 55 18:03:34 1.391216 0.016900 FIRE: 56 18:03:34 1.391212 0.008182 FIRE: 57 18:03:34 1.391210 0.006387 FIRE: 58 18:03:34 1.391210 0.010158 FIRE: 59 18:03:34 1.391210 0.009743 FIRE: 60 18:03:34 1.391210 0.008933 FIRE: 61 18:03:34 1.391210 0.007768 FIRE: 62 18:03:34 1.391210 0.006307 FIRE: 63 18:03:34 1.391209 0.004629 FIRE: 64 18:03:34 1.391209 0.002852 FIRE: 65 18:03:34 1.391209 0.002108 FIRE: 66 18:03:34 1.391209 0.003602 FIRE: 67 18:03:34 1.391209 0.003568 FIRE: 68 18:03:34 1.391209 0.003500 FIRE: 69 18:03:34 1.391209 0.003400 FIRE: 70 18:03:34 1.391209 0.003269 FIRE: 71 18:03:34 1.391209 0.003108 FIRE: 72 18:03:34 1.391209 0.002921 FIRE: 73 18:03:34 1.391209 0.002710 FIRE: 74 18:03:34 1.391209 0.002454 FIRE: 75 18:03:34 1.391209 0.002150 FIRE: 76 18:03:34 1.391209 0.001798 FIRE: 77 18:03:34 1.391209 0.001408 FIRE: 78 18:03:34 1.391209 0.001315 FIRE: 79 18:03:34 1.391209 0.001524 FIRE: 80 18:03:34 1.391209 0.001680 FIRE: 81 18:03:34 1.391209 0.001732 FIRE: 82 18:03:34 1.391209 0.001634 FIRE: 83 18:03:34 1.391209 0.001349 FIRE: 84 18:03:34 1.391209 0.000862 Step Time Energy fmax FIRE: 0 18:03:34 1.208648 0.199294 FIRE: 1 18:03:34 1.208162 0.135928 FIRE: 2 18:03:34 1.207811 0.170600 FIRE: 3 18:03:34 1.207411 0.015278 FIRE: 4 18:03:34 1.207591 0.128027 FIRE: 5 18:03:34 1.207529 0.093352 FIRE: 6 18:03:34 1.207474 0.035978 FIRE: 7 18:03:34 1.207474 0.058884 FIRE: 8 18:03:34 1.207470 0.055331 FIRE: 9 18:03:34 1.207462 0.048591 FIRE: 10 18:03:34 1.207453 0.039444 FIRE: 11 18:03:34 1.207445 0.029235 FIRE: 12 18:03:34 1.207438 0.020511 FIRE: 13 18:03:34 1.207434 0.030169 FIRE: 14 18:03:34 1.207431 0.036594 FIRE: 15 18:03:34 1.207427 0.039132 FIRE: 16 18:03:34 1.207421 0.036527 FIRE: 17 18:03:34 1.207412 0.027951 FIRE: 18 18:03:34 1.207405 0.013462 FIRE: 19 18:03:34 1.207402 0.009890 FIRE: 20 18:03:34 1.207401 0.009462 FIRE: 21 18:03:34 1.207401 0.008634 FIRE: 22 18:03:34 1.207401 0.007461 FIRE: 23 18:03:34 1.207401 0.006032 FIRE: 24 18:03:34 1.207401 0.004486 FIRE: 25 18:03:34 1.207401 0.003081 FIRE: 26 18:03:34 1.207401 0.003813 FIRE: 27 18:03:34 1.207400 0.005102 FIRE: 28 18:03:34 1.207400 0.005922 FIRE: 29 18:03:34 1.207400 0.006094 FIRE: 30 18:03:34 1.207400 0.005467 FIRE: 31 18:03:34 1.207400 0.003953 FIRE: 32 18:03:34 1.207400 0.001591 FIRE: 33 18:03:34 1.207400 0.001674 FIRE: 34 18:03:34 1.207400 0.001594 FIRE: 35 18:03:34 1.207400 0.001440 FIRE: 36 18:03:34 1.207400 0.001218 FIRE: 37 18:03:34 1.207400 0.000944 Step Time Energy fmax FIRE: 0 18:03:34 1.207400 0.000558 Step Time Energy fmax FIRE: 0 18:03:34 1.392549 0.000558 Step Time Energy fmax FIRE: 0 18:03:34 1.022250 0.199099 FIRE: 1 18:03:34 1.021688 0.108609 FIRE: 2 18:03:34 1.021333 0.113118 FIRE: 3 18:03:34 1.021111 0.125834 FIRE: 4 18:03:34 1.020985 0.032200 FIRE: 5 18:03:34 1.020980 0.029968 FIRE: 6 18:03:34 1.020970 0.025802 FIRE: 7 18:03:34 1.020960 0.020283 FIRE: 8 18:03:34 1.020949 0.017263 FIRE: 9 18:03:34 1.020940 0.016367 FIRE: 10 18:03:34 1.020932 0.012932 FIRE: 11 18:03:34 1.020927 0.008056 FIRE: 12 18:03:34 1.020927 0.002491 FIRE: 13 18:03:34 1.020927 0.002447 FIRE: 14 18:03:34 1.020927 0.002360 FIRE: 15 18:03:34 1.020927 0.002234 FIRE: 16 18:03:34 1.020927 0.002125 FIRE: 17 18:03:34 1.020927 0.002027 FIRE: 18 18:03:34 1.020926 0.001905 FIRE: 19 18:03:34 1.020926 0.001757 FIRE: 20 18:03:34 1.020926 0.001561 FIRE: 21 18:03:34 1.020926 0.001306 FIRE: 22 18:03:34 1.020926 0.000977 .Global seed for "test/constraints/test_external_force.py:test_external_force" was: 1962 constraints/test_fix_bond_length_mic.py .Global seed for "test/constraints/test_fix_bond_length_mic.py:test_fix_bond_length_mic" was: 7846 .Global seed for "test/constraints/test_fix_bond_length_mic.py:test_fix_bond_length_mic" was: 7846 constraints/test_fixatoms.py slice(0, -1, None) None [] slice(0, 1, None) [0] [FixAtoms(indices=[0])] slice(0, None, None) None [] 0 [0] [FixAtoms(indices=[0])] 1 [0] [FixAtoms(indices=[0])] 2 [0, 1] [FixAtoms(indices=[0, 1])] -1 [0, 1] [FixAtoms(indices=[0, 1])] .Global seed for "test/constraints/test_fixatoms.py:test_fixatoms" was: 6679 constraints/test_fixbondlength_CO2_Au111.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_CO2_Au111_False_0 Step Time Energy fmax BFGS: 0 18:03:34 7.561109 16.284366 BFGS: 1 18:03:34 4.104352 4.136821 BFGS: 2 18:03:34 3.432328 1.758117 BFGS: 3 18:03:34 3.062728 0.873894 BFGS: 4 18:03:34 2.925419 0.764304 BFGS: 5 18:03:34 2.828797 0.816924 BFGS: 6 18:03:34 2.763324 0.707204 BFGS: 7 18:03:34 2.723496 0.561150 BFGS: 8 18:03:34 2.692812 0.368622 BFGS: 9 18:03:34 2.664246 0.419876 BFGS: 10 18:03:34 2.642732 0.383772 BFGS: 11 18:03:34 2.623490 0.344693 BFGS: 12 18:03:34 2.598798 0.318062 BFGS: 13 18:03:34 2.577867 0.243166 BFGS: 14 18:03:34 2.565966 0.190611 BFGS: 15 18:03:34 2.559606 0.159433 BFGS: 16 18:03:35 2.555268 0.141820 BFGS: 17 18:03:35 2.549099 0.117843 BFGS: 18 18:03:35 2.543604 0.097004 BFGS: 19 18:03:35 2.540402 0.076024 BFGS: 20 18:03:35 2.538879 0.077126 BFGS: 21 18:03:35 2.537894 0.068030 BFGS: 22 18:03:35 2.536839 0.052589 BFGS: 23 18:03:35 2.535623 0.049308 .Global seed for "test/constraints/test_fixbondlength_CO2_Au111.py:test_CO2_Au111" was: 1323 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_CO2_Au111_True_0 Step Time Energy fmax BFGS: 0 18:03:35 7.561109 16.284366 BFGS: 1 18:03:35 4.104352 4.136821 BFGS: 2 18:03:35 3.432328 1.758117 BFGS: 3 18:03:35 3.062728 0.873894 BFGS: 4 18:03:35 2.925419 0.764304 BFGS: 5 18:03:35 2.828797 0.816924 BFGS: 6 18:03:35 2.763324 0.707204 BFGS: 7 18:03:35 2.723496 0.561150 BFGS: 8 18:03:35 2.692812 0.368622 BFGS: 9 18:03:35 2.664246 0.419876 BFGS: 10 18:03:35 2.642732 0.383772 BFGS: 11 18:03:35 2.623490 0.344693 BFGS: 12 18:03:35 2.598798 0.318062 BFGS: 13 18:03:35 2.577867 0.243166 BFGS: 14 18:03:35 2.565966 0.190611 BFGS: 15 18:03:35 2.559606 0.159433 BFGS: 16 18:03:35 2.555268 0.141820 BFGS: 17 18:03:36 2.549099 0.117843 BFGS: 18 18:03:36 2.543604 0.097004 BFGS: 19 18:03:36 2.540402 0.076024 BFGS: 20 18:03:36 2.538879 0.077126 BFGS: 21 18:03:36 2.537894 0.068030 BFGS: 22 18:03:36 2.536839 0.052589 BFGS: 23 18:03:36 2.535623 0.049308 .Global seed for "test/constraints/test_fixbondlength_CO2_Au111.py:test_CO2_Au111" was: 1323 constraints/test_fixbonds.py .Global seed for "test/constraints/test_fixbonds.py:test_fixbonds" was: 10361 constraints/test_fixcartesian.py .Global seed for "test/constraints/test_fixcartesian.py:test_fixcartesian_misc" was: 3142 .Global seed for "test/constraints/test_fixcartesian.py:test_fixcartesian_adjust" was: 3069 constraints/test_fixcom.py Step Time Energy fmax BFGS: 0 18:03:36 2.619811 6.721834 BFGS: 1 18:03:36 1.909698 1.133878 BFGS: 2 18:03:36 1.881552 0.320863 BFGS: 3 18:03:36 1.878904 0.024521 .Global seed for "test/constraints/test_fixcom.py:test_center_of_mass_position" was: 11887 .Global seed for "test/constraints/test_fixcom.py:test_center_of_mass_velocity" was: 11815 .Global seed for "test/constraints/test_fixcom.py:test_center_of_mass_force" was: 4460 constraints/test_fixedline_fixedplane.py .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_indices" was: 9890 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_indices" was: 9890 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_indices" was: 9890 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_indices" was: 9890 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_indices" was: 9890 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_indices" was: 9890 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_indices" was: 9890 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_indices" was: 9890 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_indices" was: 1894 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_indices" was: 1894 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_indices" was: 1894 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_indices" was: 1894 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_direction" was: 1742 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_direction" was: 1742 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_direction" was: 1742 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_valid_inputs_direction" was: 1742 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_direction" was: 2936 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_direction" was: 2936 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_direction" was: 2936 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_direction" was: 2936 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_direction" was: 2936 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_invalid_inputs_direction" was: 2936 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedline" was: 4441 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedline" was: 4441 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedline" was: 4441 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedline" was: 4441 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedline" was: 4441 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedline" was: 4441 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_removed_dof_fixedline" was: 3892 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_removed_dof_fixedline" was: 3892 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_removed_dof_fixedline" was: 3892 Step Time Energy fmax BFGS: 0 18:03:36 3.852075 4.657027 BFGS: 1 18:03:36 2.803829 2.795713 BFGS: 2 18:03:36 2.444123 1.253461 BFGS: 3 18:03:36 2.349382 1.279869 BFGS: 4 18:03:36 2.260444 1.244880 BFGS: 5 18:03:36 2.124468 1.367834 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_constrained_optimization_fixedline" was: 3003 Step Time Energy fmax BFGS: 0 18:03:36 3.852075 4.657027 BFGS: 1 18:03:36 2.859488 2.751541 BFGS: 2 18:03:36 2.549678 0.909175 BFGS: 3 18:03:36 2.508579 0.630935 BFGS: 4 18:03:36 2.483217 0.559247 BFGS: 5 18:03:36 2.446268 0.650378 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_constrained_optimization_fixedline" was: 3003 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedplane" was: 4357 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedplane" was: 4357 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedplane" was: 4357 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedplane" was: 4357 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedplane" was: 4357 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_repr_fixedplane" was: 4357 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_removed_dof_fixedplane" was: 10949 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_removed_dof_fixedplane" was: 10949 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_removed_dof_fixedplane" was: 10949 Step Time Energy fmax BFGS: 0 18:03:36 3.852075 4.657027 BFGS: 1 18:03:36 2.587578 2.784893 BFGS: 2 18:03:36 2.173547 0.938355 BFGS: 3 18:03:36 2.106008 0.674815 BFGS: 4 18:03:36 2.064740 0.561767 BFGS: 5 18:03:36 2.020920 0.230509 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_constrained_optimization_fixedplane" was: 3300 Step Time Energy fmax BFGS: 0 18:03:36 3.852075 4.657027 BFGS: 1 18:03:36 2.657445 2.861997 BFGS: 2 18:03:36 2.162188 0.907013 BFGS: 3 18:03:36 2.108108 0.706694 BFGS: 4 18:03:36 2.065886 0.525020 BFGS: 5 18:03:36 2.034734 0.270796 .Global seed for "test/constraints/test_fixedline_fixedplane.py:test_constrained_optimization_fixedplane" was: 3300 constraints/test_fixedmode.py .Global seed for "test/constraints/test_fixedmode.py:test_fixedmode" was: 1878 constraints/test_fixinternals.py angle before 117.93902725683593 dihedral before 202.07335200816095 bond length before 1.2721168996143666 target bondlength 1.4 -----Optimization----- Step Time Energy fmax BFGS: 0 18:03:36 39.657895 73.877620 BFGS: 1 18:03:36 10.433554 22.289135 BFGS: 2 18:03:36 5.519488 15.749975 BFGS: 3 18:03:36 3.052306 6.126263 BFGS: 4 18:03:36 2.096673 2.375090 BFGS: 5 18:03:36 1.846172 0.683917 BFGS: 6 18:03:36 1.801984 0.371929 BFGS: 7 18:03:36 1.790153 0.311909 BFGS: 8 18:03:36 1.782561 0.315026 BFGS: 9 18:03:36 1.771996 0.346199 BFGS: 10 18:03:36 1.751541 0.622388 BFGS: 11 18:03:36 1.702310 1.161531 BFGS: 12 18:03:36 1.694197 1.551570 BFGS: 13 18:03:36 1.614416 1.167639 BFGS: 14 18:03:36 1.538879 0.808635 BFGS: 15 18:03:36 1.456439 0.576784 BFGS: 16 18:03:36 1.449931 0.162481 BFGS: 17 18:03:36 1.447669 0.117281 BFGS: 18 18:03:36 1.446078 0.099918 BFGS: 19 18:03:36 1.445225 0.112921 BFGS: 20 18:03:36 1.442198 0.191615 BFGS: 21 18:03:36 1.437356 0.302599 BFGS: 22 18:03:36 1.428890 0.448985 BFGS: 23 18:03:36 1.422435 0.432767 BFGS: 24 18:03:36 1.415162 0.260365 BFGS: 25 18:03:36 1.410889 0.204489 BFGS: 26 18:03:36 1.409080 0.170127 BFGS: 27 18:03:36 1.407649 0.095381 BFGS: 28 18:03:36 1.406850 0.077412 BFGS: 29 18:03:36 1.406189 0.085110 BFGS: 30 18:03:36 1.405499 0.098422 BFGS: 31 18:03:36 1.404625 0.129097 BFGS: 32 18:03:36 1.403319 0.144105 BFGS: 33 18:03:36 1.401027 0.178078 BFGS: 34 18:03:36 1.397712 0.204303 BFGS: 35 18:03:36 1.394233 0.189613 BFGS: 36 18:03:36 1.391713 0.110438 BFGS: 37 18:03:36 1.390437 0.072931 BFGS: 38 18:03:36 1.390115 0.054252 BFGS: 39 18:03:36 1.389900 0.055631 BFGS: 40 18:03:36 1.389672 0.058378 BFGS: 41 18:03:36 1.389279 0.091776 BFGS: 42 18:03:36 1.388322 0.154238 BFGS: 43 18:03:36 1.385815 0.290141 BFGS: 44 18:03:36 1.380751 0.445610 BFGS: 45 18:03:36 1.377173 0.372615 BFGS: 46 18:03:36 1.373539 0.194064 BFGS: 47 18:03:36 1.372591 0.097171 BFGS: 48 18:03:36 1.370962 0.102478 BFGS: 49 18:03:36 1.370568 0.070369 BFGS: 50 18:03:36 1.370181 0.064533 BFGS: 51 18:03:36 1.369717 0.063647 BFGS: 52 18:03:36 1.369395 0.065097 BFGS: 53 18:03:36 1.368816 0.065213 BFGS: 54 18:03:36 1.368015 0.094248 BFGS: 55 18:03:36 1.366436 0.128100 BFGS: 56 18:03:36 1.364090 0.133374 BFGS: 57 18:03:36 1.361691 0.123159 BFGS: 58 18:03:36 1.360568 0.082662 BFGS: 59 18:03:36 1.360164 0.053520 BFGS: 60 18:03:36 1.359981 0.037381 BFGS: 61 18:03:36 1.359834 0.040731 BFGS: 62 18:03:36 1.359618 0.035154 BFGS: 63 18:03:36 1.359391 0.039418 BFGS: 64 18:03:36 1.358839 0.083269 BFGS: 65 18:03:36 1.357555 0.152180 BFGS: 66 18:03:36 1.355371 0.295016 BFGS: 67 18:03:36 1.351854 0.291466 BFGS: 68 18:03:36 1.343899 0.267328 BFGS: 69 18:03:36 1.341291 0.393704 BFGS: 70 18:03:36 1.332826 0.292472 BFGS: 71 18:03:36 1.331000 0.274201 BFGS: 72 18:03:36 1.325721 0.081638 BFGS: 73 18:03:36 1.324595 0.120026 BFGS: 74 18:03:36 1.323722 0.097231 BFGS: 75 18:03:36 1.322669 0.090491 BFGS: 76 18:03:36 1.321012 0.122463 BFGS: 77 18:03:37 1.315854 0.175199 BFGS: 78 18:03:37 1.308592 0.216036 BFGS: 79 18:03:37 1.301002 0.226757 BFGS: 80 18:03:37 1.293410 0.258616 BFGS: 81 18:03:37 1.293247 0.248158 BFGS: 82 18:03:37 1.287144 0.183971 BFGS: 83 18:03:37 1.285194 0.158592 BFGS: 84 18:03:37 1.282988 0.107060 BFGS: 85 18:03:37 1.281237 0.065093 BFGS: 86 18:03:37 1.280648 0.055638 BFGS: 87 18:03:37 1.280189 0.054784 BFGS: 88 18:03:37 1.279507 0.053558 BFGS: 89 18:03:37 1.278678 0.063902 BFGS: 90 18:03:37 1.277490 0.069877 BFGS: 91 18:03:37 1.276294 0.079287 BFGS: 92 18:03:37 1.275229 0.080382 BFGS: 93 18:03:37 1.274376 0.074516 BFGS: 94 18:03:37 1.273633 0.064475 BFGS: 95 18:03:37 1.272935 0.061394 BFGS: 96 18:03:37 1.272141 0.057413 BFGS: 97 18:03:37 1.270947 0.059196 BFGS: 98 18:03:37 1.269817 0.053137 BFGS: 99 18:03:37 1.269487 0.038432 BFGS: 100 18:03:37 1.269259 0.033939 BFGS: 101 18:03:37 1.268986 0.021227 BFGS: 102 18:03:37 1.268873 0.024066 BFGS: 103 18:03:37 1.268836 0.017265 BFGS: 104 18:03:37 1.268796 0.015538 BFGS: 105 18:03:37 1.268742 0.016997 BFGS: 106 18:03:37 1.268592 0.022617 BFGS: 107 18:03:37 1.268307 0.030890 BFGS: 108 18:03:37 1.267801 0.040644 BFGS: 109 18:03:37 1.267213 0.036137 BFGS: 110 18:03:37 1.266834 0.017945 BFGS: 111 18:03:37 1.266750 0.009680 angle after 117.93902725683591 dihedral after 202.073352008161 bondlength after 1.3999999999999915 error in angle -1.4210854715202004e-14 error in dihedral 5.684341886080802e-14 error in bondlength -8.43769498715119e-15 .Global seed for "test/constraints/test_fixinternals.py:test_fixinternals" was: 3915 Step Time Energy fmax BFGS: 0 18:03:37 39.657895 73.877620 BFGS: 1 18:03:37 9.799425 19.088310 BFGS: 2 18:03:37 4.498120 12.990687 BFGS: 3 18:03:37 2.373172 4.006929 BFGS: 4 18:03:37 1.911011 1.602763 BFGS: 5 18:03:37 1.784435 0.870907 BFGS: 6 18:03:37 1.756407 0.304900 BFGS: 7 18:03:37 1.752091 0.148002 BFGS: 8 18:03:37 1.749894 0.151714 BFGS: 9 18:03:37 1.747923 0.170416 BFGS: 10 18:03:37 1.743819 0.239239 BFGS: 11 18:03:37 1.732584 0.404392 BFGS: 12 18:03:37 1.682220 0.884615 BFGS: 13 18:03:37 1.690207 1.430516 BFGS: 14 18:03:37 1.626869 0.884987 BFGS: 15 18:03:37 1.575247 0.826623 BFGS: 16 18:03:37 1.465288 0.496690 BFGS: 17 18:03:37 1.447073 0.288583 BFGS: 18 18:03:37 1.438514 0.198038 BFGS: 19 18:03:37 1.434054 0.163677 BFGS: 20 18:03:37 1.432248 0.148848 BFGS: 21 18:03:37 1.427348 0.211315 BFGS: 22 18:03:37 1.423369 0.245671 BFGS: 23 18:03:37 1.417634 0.249983 BFGS: 24 18:03:37 1.412432 0.243757 BFGS: 25 18:03:37 1.406327 0.336888 BFGS: 26 18:03:37 1.400418 0.421127 BFGS: 27 18:03:37 1.391417 0.440329 BFGS: 28 18:03:37 1.383101 0.296887 BFGS: 29 18:03:37 1.379909 0.163786 BFGS: 30 18:03:37 1.378202 0.114000 BFGS: 31 18:03:37 1.376921 0.161905 BFGS: 32 18:03:37 1.375964 0.180212 BFGS: 33 18:03:37 1.374657 0.150954 BFGS: 34 18:03:37 1.371866 0.111088 BFGS: 35 18:03:37 1.368972 0.143616 BFGS: 36 18:03:37 1.366154 0.151755 BFGS: 37 18:03:37 1.364079 0.129816 BFGS: 38 18:03:37 1.361953 0.081248 BFGS: 39 18:03:37 1.360896 0.074684 BFGS: 40 18:03:37 1.360076 0.067944 BFGS: 41 18:03:37 1.359009 0.111726 BFGS: 42 18:03:37 1.357087 0.152448 BFGS: 43 18:03:37 1.352378 0.208361 BFGS: 44 18:03:37 1.350742 0.353434 BFGS: 45 18:03:37 1.344030 0.313432 BFGS: 46 18:03:37 1.339498 0.141716 BFGS: 47 18:03:37 1.332437 0.066436 BFGS: 48 18:03:37 1.331965 0.059783 BFGS: 49 18:03:37 1.331371 0.054989 BFGS: 50 18:03:37 1.331046 0.052165 BFGS: 51 18:03:37 1.330500 0.055049 BFGS: 52 18:03:37 1.329644 0.078131 BFGS: 53 18:03:37 1.328108 0.101689 BFGS: 54 18:03:37 1.325750 0.121253 BFGS: 55 18:03:37 1.322981 0.133834 BFGS: 56 18:03:37 1.320549 0.091049 BFGS: 57 18:03:37 1.319229 0.062332 BFGS: 58 18:03:37 1.319019 0.057090 BFGS: 59 18:03:37 1.318676 0.056261 BFGS: 60 18:03:37 1.318096 0.068047 BFGS: 61 18:03:37 1.316626 0.094350 BFGS: 62 18:03:37 1.314309 0.126851 BFGS: 63 18:03:37 1.312304 0.138827 BFGS: 64 18:03:37 1.309797 0.088450 BFGS: 65 18:03:37 1.309016 0.124821 BFGS: 66 18:03:37 1.308236 0.127042 BFGS: 67 18:03:37 1.305711 0.144942 BFGS: 68 18:03:37 1.303835 0.212816 BFGS: 69 18:03:37 1.300027 0.150099 BFGS: 70 18:03:37 1.297016 0.078308 BFGS: 71 18:03:37 1.295355 0.154067 BFGS: 72 18:03:37 1.294969 0.074468 BFGS: 73 18:03:37 1.294239 0.052024 BFGS: 74 18:03:37 1.293775 0.054838 BFGS: 75 18:03:37 1.292943 0.072596 BFGS: 76 18:03:37 1.291976 0.081602 BFGS: 77 18:03:37 1.290296 0.090901 BFGS: 78 18:03:37 1.288380 0.082335 BFGS: 79 18:03:37 1.288280 0.097172 BFGS: 80 18:03:37 1.285840 0.188682 BFGS: 81 18:03:37 1.284681 0.138502 BFGS: 82 18:03:37 1.282492 0.132276 BFGS: 83 18:03:37 1.277667 0.125496 BFGS: 84 18:03:37 1.275103 0.124583 BFGS: 85 18:03:37 1.272428 0.157370 BFGS: 86 18:03:37 1.271328 0.114888 BFGS: 87 18:03:37 1.270499 0.070961 BFGS: 88 18:03:37 1.269828 0.065647 BFGS: 89 18:03:37 1.269270 0.080931 BFGS: 90 18:03:37 1.268672 0.109109 BFGS: 91 18:03:37 1.267315 0.120936 BFGS: 92 18:03:37 1.265707 0.137069 BFGS: 93 18:03:37 1.263567 0.108892 BFGS: 94 18:03:37 1.261499 0.104280 BFGS: 95 18:03:37 1.259622 0.103135 BFGS: 96 18:03:37 1.258412 0.062305 BFGS: 97 18:03:37 1.257917 0.050882 BFGS: 98 18:03:37 1.257663 0.034571 BFGS: 99 18:03:37 1.257508 0.036563 BFGS: 100 18:03:37 1.257303 0.034384 BFGS: 101 18:03:37 1.257048 0.036583 BFGS: 102 18:03:37 1.256338 0.043939 BFGS: 103 18:03:37 1.255202 0.067430 BFGS: 104 18:03:37 1.254397 0.044940 BFGS: 105 18:03:37 1.253937 0.052262 BFGS: 106 18:03:37 1.253655 0.025237 BFGS: 107 18:03:37 1.253598 0.022695 BFGS: 108 18:03:37 1.253554 0.020399 BFGS: 109 18:03:37 1.253521 0.019055 BFGS: 110 18:03:37 1.253478 0.018564 BFGS: 111 18:03:37 1.253393 0.023599 BFGS: 112 18:03:37 1.253211 0.029400 BFGS: 113 18:03:37 1.252913 0.033683 BFGS: 114 18:03:37 1.252594 0.026355 BFGS: 115 18:03:37 1.252401 0.018302 BFGS: 116 18:03:37 1.252325 0.012166 BFGS: 117 18:03:37 1.252303 0.012809 BFGS: 118 18:03:37 1.252286 0.014194 BFGS: 119 18:03:37 1.252270 0.013528 BFGS: 120 18:03:37 1.252246 0.013253 BFGS: 121 18:03:37 1.252202 0.018019 BFGS: 122 18:03:37 1.252110 0.027183 BFGS: 123 18:03:37 1.251941 0.037771 BFGS: 124 18:03:37 1.251711 0.040497 BFGS: 125 18:03:37 1.251521 0.029281 BFGS: 126 18:03:37 1.251454 0.010048 BFGS: 127 18:03:37 1.251446 0.005592 error in bondcombo: -4.440892098500626e-16 .Global seed for "test/constraints/test_fixinternals.py:test_combos" was: 10926 .Global seed for "test/constraints/test_fixinternals.py:test_index_shuffle" was: 10925 .Global seed for "test/constraints/test_fixinternals.py:test_combo_index_shuffle" was: 9164 .Global seed for "test/constraints/test_fixinternals.py:test_zero_distance_error" was: 10275 .Global seed for "test/constraints/test_fixinternals.py:test_planar_angle_error" was: 6778 .Global seed for "test/constraints/test_fixinternals.py:test_undefined_dihedral_error" was: 6062 constraints/test_fixscaled.py .Global seed for "test/constraints/test_fixscaled.py:test_fixscaled" was: 2949 .Global seed for "test/constraints/test_fixscaled.py:test_fixscaled_misc" was: 1566 constraints/test_fixsubsetcom.py Step Time Energy fmax BFGS: 0 18:03:37 5.239623 7.738365 BFGS: 1 18:03:37 3.822604 1.345448 BFGS: 2 18:03:37 3.765332 0.451245 BFGS: 3 18:03:37 3.758183 0.034576 .Global seed for "test/constraints/test_fixsubsetcom.py:test_center_of_mass_position" was: 11804 .Global seed for "test/constraints/test_fixsubsetcom.py:test_center_of_mass_velocity" was: 11732 .Global seed for "test/constraints/test_fixsubsetcom.py:test_center_of_mass_force" was: 3216 constraints/test_getindices.py .Global seed for "test/constraints/test_getindices.py:test_getindices" was: 369 constraints/test_hookean.py .Global seed for "test/constraints/test_hookean.py:test_hookean" was: 7475 constraints/test_hookean_pbc.py .Global seed for "test/constraints/test_hookean_pbc.py:test_hookean_pbc" was: 5873 constraints/test_mirror.py Step Time Energy fmax FIRE: 0 18:03:38 3.609397 3.327687 FIRE: 1 18:03:38 2.898938 2.662377 FIRE: 2 18:03:38 2.293080 1.535955 FIRE: 3 18:03:38 2.228981 1.504946 FIRE: 4 18:03:38 2.205735 1.458692 FIRE: 5 18:03:38 2.162441 1.365014 FIRE: 6 18:03:38 2.105136 1.222158 FIRE: 7 18:03:38 2.041912 1.029068 FIRE: 8 18:03:38 1.981574 0.787758 FIRE: 9 18:03:38 1.931705 0.533011 FIRE: 10 18:03:38 1.896316 0.623005 FIRE: 11 18:03:38 1.872996 0.630389 FIRE: 12 18:03:38 1.861853 0.485601 FIRE: 13 18:03:38 1.860616 0.468684 FIRE: 14 18:03:38 1.858319 0.435334 FIRE: 15 18:03:38 1.855288 0.386515 FIRE: 16 18:03:38 1.851956 0.323663 FIRE: 17 18:03:38 1.848799 0.248680 FIRE: 18 18:03:38 1.846267 0.163914 FIRE: 19 18:03:38 1.844723 0.072124 FIRE: 20 18:03:38 1.844416 0.052365 FIRE: 21 18:03:38 1.844413 0.051868 FIRE: 22 18:03:38 1.844409 0.050881 FIRE: 23 18:03:38 1.844402 0.283566 FIRE: 24 18:03:38 1.844441 0.284336 FIRE: 25 18:03:38 1.844525 0.285551 FIRE: 26 18:03:38 1.844655 0.287231 FIRE: 27 18:03:38 1.844832 0.289401 FIRE: 28 18:03:38 1.845087 0.292407 FIRE: 29 18:03:38 1.845442 0.296497 FIRE: 30 18:03:38 1.845929 0.301961 FIRE: 31 18:03:38 1.846587 0.309111 FIRE: 32 18:03:38 1.847465 0.318222 FIRE: 33 18:03:38 1.848621 0.057313 FIRE: 34 18:03:38 1.849747 0.068329 FIRE: 35 18:03:38 1.850813 0.070985 FIRE: 36 18:03:38 1.851811 0.064246 FIRE: 37 18:03:38 1.852762 0.317684 FIRE: 38 18:03:38 1.854299 0.308075 FIRE: 39 18:03:38 1.856530 0.302721 FIRE: 40 18:03:38 1.859588 0.302581 FIRE: 41 18:03:38 1.863661 0.050193 FIRE: 42 18:03:38 1.867596 0.296870 FIRE: 43 18:03:38 1.872885 0.292310 FIRE: 44 18:03:38 1.879745 0.057914 FIRE: 45 18:03:38 1.886240 0.265795 FIRE: 46 18:03:38 1.894627 0.249097 FIRE: 47 18:03:38 1.904885 0.246080 FIRE: 48 18:03:38 1.916966 0.082353 FIRE: 49 18:03:38 1.927503 0.176325 FIRE: 50 18:03:38 1.939186 0.052750 FIRE: 51 18:03:38 1.939111 0.150887 FIRE: 52 18:03:38 1.939278 0.157892 FIRE: 53 18:03:38 1.939780 0.172204 FIRE: 54 18:03:38 1.940656 0.070938 FIRE: 55 18:03:38 1.941356 0.077702 FIRE: 56 18:03:38 1.941849 0.059979 FIRE: 57 18:03:38 1.942250 0.154058 FIRE: 58 18:03:38 1.943109 0.138442 FIRE: 59 18:03:38 1.944378 0.131865 FIRE: 60 18:03:38 1.946034 0.132263 FIRE: 61 18:03:38 1.948241 0.145954 FIRE: 62 18:03:38 1.951085 0.074158 FIRE: 63 18:03:38 1.953338 0.124520 FIRE: 64 18:03:38 1.956272 0.101958 FIRE: 65 18:03:38 1.959289 0.107339 FIRE: 66 18:03:38 1.962399 0.075492 FIRE: 67 18:03:38 1.963927 0.050106 FIRE: 68 18:03:38 1.964258 0.033250 Step Time Energy fmax FIRE: 0 18:03:38 3.238905 4.784022 FIRE: 1 18:03:38 2.319618 3.398031 FIRE: 2 18:03:38 1.710166 1.498437 FIRE: 3 18:03:38 1.898112 1.991605 FIRE: 4 18:03:38 1.848627 1.784579 FIRE: 5 18:03:38 1.762156 1.411697 FIRE: 6 18:03:38 1.660598 1.212226 FIRE: 7 18:03:38 1.569882 0.929669 FIRE: 8 18:03:38 1.512973 0.557192 FIRE: 9 18:03:38 1.499941 0.968053 FIRE: 10 18:03:38 1.498588 0.948831 FIRE: 11 18:03:38 1.495978 0.910649 FIRE: 12 18:03:38 1.492299 0.854053 FIRE: 13 18:03:38 1.487814 0.779913 FIRE: 14 18:03:38 1.482844 0.689480 FIRE: 15 18:03:38 1.477742 0.584489 FIRE: 16 18:03:38 1.472862 0.467360 FIRE: 17 18:03:38 1.468112 0.328069 FIRE: 18 18:03:38 1.464038 0.189862 FIRE: 19 18:03:38 1.461207 0.203349 FIRE: 20 18:03:38 1.459880 0.224470 FIRE: 21 18:03:38 1.459702 0.346522 FIRE: 22 18:03:38 1.459547 0.339776 FIRE: 23 18:03:38 1.459246 0.326420 FIRE: 24 18:03:38 1.458818 0.306734 FIRE: 25 18:03:38 1.458290 0.281137 FIRE: 26 18:03:38 1.457694 0.250199 FIRE: 27 18:03:38 1.457065 0.214654 FIRE: 28 18:03:38 1.456439 0.175455 FIRE: 29 18:03:38 1.455791 0.129470 FIRE: 30 18:03:38 1.455172 0.103061 FIRE: 31 18:03:38 1.454642 0.091944 FIRE: 32 18:03:38 1.454246 0.098128 FIRE: 33 18:03:38 1.453973 0.128123 FIRE: 34 18:03:38 1.453732 0.174279 FIRE: 35 18:03:38 1.453373 0.203894 FIRE: 36 18:03:38 1.452737 0.210805 FIRE: 37 18:03:38 1.451722 0.190472 FIRE: 38 18:03:38 1.450362 0.142103 FIRE: 39 18:03:38 1.448861 0.113711 FIRE: 40 18:03:38 1.447466 0.116765 FIRE: 41 18:03:38 1.446108 0.134753 FIRE: 42 18:03:38 1.444325 0.147614 FIRE: 43 18:03:38 1.441871 0.094702 FIRE: 44 18:03:38 1.439240 0.066176 FIRE: 45 18:03:38 1.436841 0.121137 FIRE: 46 18:03:38 1.433927 0.122916 FIRE: 47 18:03:38 1.430381 0.090869 FIRE: 48 18:03:38 1.426740 0.146945 FIRE: 49 18:03:38 1.421892 0.089611 FIRE: 50 18:03:38 1.415974 0.152022 FIRE: 51 18:03:38 1.407189 0.108290 FIRE: 52 18:03:38 1.395217 0.171716 FIRE: 53 18:03:38 1.378742 0.148309 FIRE: 54 18:03:38 1.357484 0.164357 FIRE: 55 18:03:38 1.333082 0.191736 FIRE: 56 18:03:38 1.311955 0.291867 FIRE: 57 18:03:38 1.328296 1.415064 FIRE: 58 18:03:38 1.299347 0.352690 FIRE: 59 18:03:38 1.297504 0.263261 FIRE: 60 18:03:38 1.295607 0.135058 FIRE: 61 18:03:38 1.295098 0.222811 FIRE: 62 18:03:38 1.294982 0.208246 FIRE: 63 18:03:38 1.294777 0.180408 FIRE: 64 18:03:38 1.294526 0.141957 FIRE: 65 18:03:38 1.294276 0.097252 FIRE: 66 18:03:38 1.294060 0.064530 FIRE: 67 18:03:38 1.293883 0.079202 FIRE: 68 18:03:38 1.293719 0.088611 FIRE: 69 18:03:38 1.293512 0.091186 FIRE: 70 18:03:38 1.293223 0.092847 FIRE: 71 18:03:38 1.292838 0.088774 FIRE: 72 18:03:38 1.292385 0.073011 FIRE: 73 18:03:38 1.291906 0.069237 FIRE: 74 18:03:38 1.291362 0.102887 FIRE: 75 18:03:38 1.290626 0.109369 FIRE: 76 18:03:38 1.289649 0.071806 FIRE: 77 18:03:38 1.288553 0.058812 FIRE: 78 18:03:38 1.287329 0.079917 FIRE: 79 18:03:38 1.285811 0.065960 FIRE: 80 18:03:38 1.284113 0.087997 FIRE: 81 18:03:38 1.282069 0.079326 FIRE: 82 18:03:38 1.279761 0.057355 FIRE: 83 18:03:38 1.277175 0.043616 .Global seed for "test/constraints/test_mirror.py:test_mirror" was: 10786 constraints/test_negativeindex.py .Global seed for "test/constraints/test_negativeindex.py:test_negativeindex" was: 3450 constraints/test_parameteric_constr.py .Global seed for "test/constraints/test_parameteric_constr.py:test_parameteric_constr" was: 1336 constraints/test_repeat_FixAtoms.py .Global seed for "test/constraints/test_repeat_FixAtoms.py:test_repeat_FixAtoms" was: 8442 constraints/test_setpos.py .Global seed for "test/constraints/test_setpos.py:test_setpos" was: 6135 db/test_cli.py .Global seed for "test/db/test_cli.py:test_insert_into" was: 5149 carrots: 2 oranges: 1 .Global seed for "test/db/test_cli.py:test_analyse" was: 1627 oranges: [42..42] carrots: [3..4] .Global seed for "test/db/test_cli.py:test_show_values" was: 1080 id|age|user |formula|natoms|pbc|volume|charge| mass 1| 1s|mockbuild| | 0|FFF| | 0.000| 0.000 2| 1s|mockbuild|H2O | 3|FFF| | 0.000|18.015 3| 1s|mockbuild|Ti2 | 2|TTT|35.306| 0.000|95.734 Rows: 3 Keys: carrots, oranges .Global seed for "test/db/test_cli.py:test_table" was: 1885 id, age, user, formula, natoms, pbc, volume, charge, mass 1, 1s, mockbuild, , 0, FFF, None, 0.0, 0.0 2, 1s, mockbuild, H2O, 3, FFF, None, 0.0, 18.015 3, 1s, mockbuild, Ti2, 2, TTT, 35.30589113366309, 0.0, 95.734 .Global seed for "test/db/test_cli.py:test_table_csv" was: 2091 Ti2: Unit cell in Ang: axis|periodic| x| y| z| length| angle 1| yes| 2.950| 0.000| 0.000| 2.950| 90.000 2| yes| -1.475| 2.555| 0.000| 2.950| 90.000 3| yes| 0.000| 0.000| 4.685| 4.685| 120.000 Key | Description | Value carrots | | 4 mass | | 95.734 id | | 3 oranges | | 42 ctime | Age | 1.711 seconds .Global seed for "test/db/test_cli.py:test_long" was: 2580 db/test_db.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db_json_0 .Global seed for "test/db/test_db.py:test_db" was: 3607 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db_db_0 .Global seed for "test/db/test_db.py:test_db" was: 3607 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db_postgresql_0 sGlobal seed for "test/db/test_db.py:test_db" was: 3607 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db_mysql_0 sGlobal seed for "test/db/test_db.py:test_db" was: 3607 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db_mariadb_0 sGlobal seed for "test/db/test_db.py:test_db" was: 3607 db/test_db2.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db2_json_0 testase.json [[-1.02091976 -1.02091976 1.02091976] [ 0. 0. 0. ] [-0.08567872 -0.08567872 0.08567872] [ 1.10659849 -1.10659849 -1.10659849] [-1.10659849 1.10659849 -1.10659849]] bla-bla [1. +0.5j 0.5+0.j ] .Global seed for "test/db/test_db2.py:test_db2" was: 2389 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db2_db_0 testase.db [[-1.02091976 -1.02091976 1.02091976] [ 0. 0. 0. ] [-0.08567872 -0.08567872 0.08567872] [ 1.10659849 -1.10659849 -1.10659849] [-1.10659849 1.10659849 -1.10659849]] bla-bla [1. +0.5j 0.5+0.j ] .Global seed for "test/db/test_db2.py:test_db2" was: 2389 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db2_postgresql_0 sGlobal seed for "test/db/test_db2.py:test_db2" was: 2389 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db2_mysql_0 sGlobal seed for "test/db/test_db2.py:test_db2" was: 2389 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db2_mariadb_0 sGlobal seed for "test/db/test_db2.py:test_db2" was: 2389 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_sqlite_user0 .Global seed for "test/db/test_db2.py:test_sqlite_user" was: 2410 db/test_db_web.py sGlobal seed for "test/db/test_db_web.py:test_add_columns" was: 9598 sssGlobal seed for "test/db/test_db_web.py:test_paging" was: 11779 WARNING: You don't have jsmol on your system. Download Jmol-*-binary.tar.gz from https://sourceforge.net/projects/jmol/files/Jmol/, extract jsmol.zip, unzip it and create a soft-link: $ tar -xf Jmol-*-binary.tar.gz $ unzip jmol-*/jsmol.zip $ ln -s $PWD/jsmol /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/db/static/jsmol .Global seed for "test/db/test_db_web.py:test_check_jsmol" was: 1546 db/test_jsondb.py .Global seed for "test/db/test_jsondb.py:test_jsondb" was: 10685 db/test_metadata.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_metadata_md_json_0 md.json .Global seed for "test/db/test_metadata.py:test_metadata" was: 2226 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_metadata_md_db_0 md.db .Global seed for "test/db/test_metadata.py:test_metadata" was: 2226 db/test_mysql.py ssssss db/test_o2b2o.py 1.0 b'\x08\x00\x00\x00\x00\x00\x00\x001.0' {'a': array([[0., 0.], [0., 0.]], dtype=float32), 'b': array([], shape=(0, 2), dtype=int64)} b'\x18\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00{"a":{"__ndarray__":[[2,2],"float32",8]},"b":{"__ndarray__":[[0,2],"int64",24]}}' ['a', 42, True, None, nan, inf, 1j] b'\x08\x00\x00\x00\x00\x00\x00\x00["a",42,true,null,NaN,Infinity,{"__complex__":[0.0,1.0]}]' Cell([1.0, 1.0, 1.0]) b'P\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?{"array":{"__ndarray__":[[3,3],"float64",8]},"__ase_objtype__":"cell"}' {'a': {'b': {'c': array([1., 1., 1.])}}} b' \x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\xf0?{"a":{"b":{"c":{"__ndarray__":[[3],"float64",8]}}}}' .Global seed for "test/db/test_o2b2o.py:test_o2b2o" was: 4871 db/test_row.py .Global seed for "test/db/test_row.py:test_row" was: 5267 db/test_sql_db_ext_tables.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_create_and_delete_ext_tab0 .Global seed for "test/db/test_sql_db_ext_tables.py:test_create_and_delete_ext_tab" was: 7058 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_create_and_delete_ext_tab1 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_create_and_delete_ext_tab" was: 7058 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_create_and_delete_ext_tab2 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_create_and_delete_ext_tab" was: 7058 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_create_and_delete_ext_tab3 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_create_and_delete_ext_tab" was: 7058 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_insert_in_external_tables0 .Global seed for "test/db/test_sql_db_ext_tables.py:test_insert_in_external_tables" was: 7861 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_insert_in_external_tables1 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_insert_in_external_tables" was: 7861 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_insert_in_external_tables2 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_insert_in_external_tables" was: 7861 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_insert_in_external_tables3 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_insert_in_external_tables" was: 7861 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_extract_from_table_db_0 .Global seed for "test/db/test_sql_db_ext_tables.py:test_extract_from_table" was: 3489 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_extract_from_table_postgr0 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_extract_from_table" was: 3489 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_extract_from_table_mysql_0 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_extract_from_table" was: 3489 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_extract_from_table_mariad0 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_extract_from_table" was: 3489 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_atoms_row_db_0 .Global seed for "test/db/test_sql_db_ext_tables.py:test_write_atoms_row" was: 6619 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_atoms_row_postgresq0 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_write_atoms_row" was: 6619 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_atoms_row_mysql_0 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_write_atoms_row" was: 6619 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_atoms_row_mariadb_0 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_write_atoms_row" was: 6619 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_external_table_upon_updat0 .Global seed for "test/db/test_sql_db_ext_tables.py:test_external_table_upon_update" was: 5101 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_external_table_upon_updat1 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_external_table_upon_update" was: 5101 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_external_table_upon_updat2 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_external_table_upon_update" was: 5101 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_external_table_upon_updat3 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_external_table_upon_update" was: 5101 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_external_table_upon_updat4 .Global seed for "test/db/test_sql_db_ext_tables.py:test_external_table_upon_update_with_float" was: 6464 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_external_table_upon_updat5 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_external_table_upon_update_with_float" was: 6464 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_external_table_upon_updat6 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_external_table_upon_update_with_float" was: 6464 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_external_table_upon_updat7 sGlobal seed for "test/db/test_sql_db_ext_tables.py:test_external_table_upon_update_with_float" was: 6464 db/test_sqlite.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_delete_vacuum0 .Global seed for "test/db/test_sqlite.py:test_delete_vacuum" was: 8954 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_delete_vacuum_context0 .Global seed for "test/db/test_sqlite.py:test_delete_vacuum_context" was: 5852 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_update_vacuum0 .Global seed for "test/db/test_sqlite.py:test_update_vacuum" was: 2295 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_update_vacuum_context0 .Global seed for "test/db/test_sqlite.py:test_update_vacuum_context" was: 5546 db/test_table.py .Global seed for "test/db/test_table.py:test_hide_empty_columns" was: 4787 db/test_update.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db_x_json_0 x.json 2 {'a': 1, 'b': 2} 2 {'a': 1, 'b': 2} [1] 0.004518985748291016 0.0044710636138916016 .Global seed for "test/db/test_update.py:test_db" was: 8511 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_db_x_db_0 x.db 2 {'a': 1, 'b': 2} 2 {'a': 1, 'b': 2} [1] 0.0049953460693359375 0.0016205310821533203 .Global seed for "test/db/test_update.py:test_db" was: 8511 dft/test_bandgap.py .Global seed for "test/dft/test_bandgap.py:test_bandgap" was: 9436 dft/test_bee.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bee_mBEEF_0 mbeef ensemble started mbeef ensemble finished .Global seed for "test/dft/test_bee.py:test_bee" was: 9887 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bee_BEEF_vdW_0 beefvdw ensemble started beefvdw ensemble finished .Global seed for "test/dft/test_bee.py:test_bee" was: 9887 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bee_mBEEF_vdW_0 mbeefvdw ensemble started mbeefvdw ensemble finished .Global seed for "test/dft/test_bee.py:test_bee" was: 9887 dft/test_bz.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_repeat_transpose_bz0 .Global seed for "test/dft/test_bz.py:test_repeat_transpose_bz" was: 2178 dft/test_dos.py .Global seed for "test/dft/test_dos.py:test_dos" was: 10106 dft/test_hex.py HEX(a=3, c=3) [ 0.11111111 -0.19245009 0. ] HEX(a=3, c=3) [0.11111111 0.19245009 0. ] HEX(a=3, c=3) [2.22222222e-01 5.69081653e-18 0.00000000e+00] .Global seed for "test/dft/test_hex.py:test_hex" was: 3231 dft/test_interpolate.py [0. 0.5] .Global seed for "test/dft/test_interpolate.py:test_interpolate" was: 8319 dft/test_kpt_density_monkhorst_pack.py .Global seed for "test/dft/test_kpt_density_monkhorst_pack.py:test_mp" was: 5047 dft/test_kpts_size_offsets.py .Global seed for "test/dft/test_kpts_size_offsets.py:test_gamma_pt" was: 6890 .Global seed for "test/dft/test_kpts_size_offsets.py:test_222" was: 12202 .Global seed for "test/dft/test_kpts_size_offsets.py:test_shape_from_density" was: 1421 .Global seed for "test/dft/test_kpts_size_offsets.py:test_shape_from_size" was: 225 .Global seed for "test/dft/test_kpts_size_offsets.py:test_gamma_centering_from_density" was: 3602 .Global seed for "test/dft/test_kpts_size_offsets.py:test_gamma_centering_from_size" was: 321 .Global seed for "test/dft/test_kpts_size_offsets.py:test_antigamma_centering_from_default_111" was: 898 .Global seed for "test/dft/test_kpts_size_offsets.py:test_density_with_irregular_shape" was: 11633 dft/test_min_distance_monkhorst_pack.py .Global seed for "test/dft/test_min_distance_monkhorst_pack.py:test_non_periodic" was: 10346 .Global seed for "test/dft/test_min_distance_monkhorst_pack.py:test_orthogonal" was: 6026 .Global seed for "test/dft/test_min_distance_monkhorst_pack.py:test_tricky" was: 9255 dft/test_monoclinic.py 8.881784197001252e-16 8.881784197001252e-16 4.263256414560601e-14 0.0 0.0 0.0 8.881784197001252e-16 8.881784197001252e-16 7.105427357601002e-15 .Global seed for "test/dft/test_monoclinic.py:test_monoclinic" was: 12333 emt/test_emt.py -0.00668876868578927 877.6476770054395 0 0.0 1 7.973137812200548e-07 0.7973137812200548 2 3.189249023094476e-06 0.797312255773619 3 7.175787414936963e-06 0.7973097127707736 0.36458973728024713 0.3644886123014981 0.3644886123014981 .Global seed for "test/emt/test_emt.py:test_emt" was: 11484 emt/test_emt1.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_emt10 5.7974965509469705 Step Time Energy fmax BFGS: 0 18:03:49 5.797497 1.545781 2.545584412271571 BFGS: 1 18:03:49 5.739475 1.612156 2.545584412271571 BFGS: 2 18:03:49 5.123872 2.023804 2.545584412271774 BFGS: 3 18:03:49 4.557873 0.985708 2.545584412271571 BFGS: 4 18:03:49 4.903411 4.414672 2.5455844122715705 BFGS: 5 18:03:49 4.517189 0.451872 2.545584412271571 BFGS: 6 18:03:49 4.509839 0.183805 2.5455844122715714 BFGS: 7 18:03:49 4.508525 0.016106 2.545584412271571 BFGS: 8 18:03:49 4.508513 0.003816 2.5455844122715914 BFGS: 9 18:03:49 4.508513 0.003887 2.5455844122715727 BFGS: 10 18:03:49 4.508454 0.020486 2.545584412271571 BFGS: 11 18:03:49 4.508280 0.044660 2.5455844122715714 BFGS: 12 18:03:49 4.507686 0.146835 2.545584412271571 BFGS: 13 18:03:49 4.507631 0.010662 2.5455844122715763 BFGS: 14 18:03:49 4.507159 0.040398 2.545584412271572 BFGS: 15 18:03:49 4.517127 0.572164 2.545584412271571 BFGS: 16 18:03:49 4.506935 0.040631 2.5455844122716336 BFGS: 17 18:03:49 4.506726 0.043301 2.5455844122716007 BFGS: 18 18:03:49 4.509542 0.437990 2.5455844122715714 BFGS: 19 18:03:49 4.505999 0.021628 2.545584412271571 BFGS: 20 18:03:49 4.505364 0.037710 2.5455844122715714 BFGS: 21 18:03:49 4.507901 0.486949 2.545584412271571 BFGS: 22 18:03:49 4.504093 0.030069 2.545584412271571 BFGS: 23 18:03:49 4.502908 0.065462 2.545584412271571 BFGS: 24 18:03:49 4.491136 0.195068 2.545584412271571 BFGS: 25 18:03:49 4.457112 0.123486 2.545584412271571 BFGS: 26 18:03:49 4.393235 0.929061 2.545584412271571 BFGS: 27 18:03:49 4.326097 1.961592 2.545584412271572 BFGS: 28 18:03:49 4.111875 2.193642 2.5455844122715714 BFGS: 29 18:03:49 4.051997 1.556293 2.545584412271618 BFGS: 30 18:03:49 3.972470 1.641937 2.5455844122715714 BFGS: 31 18:03:49 3.833386 0.852343 2.545584412271571 BFGS: 32 18:03:49 3.785994 0.872325 2.545584412271571 BFGS: 33 18:03:49 3.759071 0.559944 2.545584412271571 BFGS: 34 18:03:49 3.732302 0.242369 2.5455844122715803 BFGS: 35 18:03:49 3.729961 0.041477 2.545584412271571 BFGS: 36 18:03:49 3.729851 0.002191 2.5455844122716833 BFGS: 37 18:03:49 3.729851 0.000116 2.545584412271571 .Global seed for "test/emt/test_emt1.py:test_emt1" was: 2584 emt/test_emt2.py 3.8 4.235977507055528 8.035977507055527 -8.881784197001252e-16 .Global seed for "test/emt/test_emt2.py:test_emt2" was: 10371 emt/test_emt_h3o2m.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_emt_h3o2m0 0.977 5.063635050609903 0.977 5.063635050609903 0.977 5.063635050609903 0.977 5.063635050609903 1.7630000000000003 5.063635050609907 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:03:49 5.063635 7.1072 BFGSLineSearch: 1[ 1] 18:03:49 4.102653 1.6026 BFGSLineSearch: 2[ 2] 18:03:49 4.041267 0.8961 BFGSLineSearch: 3[ 4] 18:03:49 4.027944 0.1866 BFGSLineSearch: 4[ 5] 18:03:49 4.024631 0.1183 BFGSLineSearch: 5[ 7] 18:03:49 4.023530 0.0460 BFGSLineSearch: 6[ 8] 18:03:49 4.023484 0.0079 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:03:49 5.063635 7.1072 BFGSLineSearch: 1[ 1] 18:03:49 4.102653 1.6026 BFGSLineSearch: 2[ 2] 18:03:49 4.041267 0.8961 BFGSLineSearch: 3[ 4] 18:03:49 4.027944 0.1866 BFGSLineSearch: 4[ 5] 18:03:49 4.024631 0.1183 BFGSLineSearch: 5[ 7] 18:03:49 4.023530 0.0460 BFGSLineSearch: 6[ 8] 18:03:49 4.023484 0.0079 1.170616851039817 4.023483500209772 1.2703049395616568 4.047413739841406 1.37 4.065958951845236 1.4697006135652744 4.047413739841407 1.5694057219269895 4.023483500209775 Step Time Energy fmax BFGS: 0 18:03:49 4.065959 0.293650 BFGS: 1 18:03:49 4.064090 0.151254 BFGS: 2 18:03:49 4.063431 0.013871 1.170616851039817 4.023483500209772 1.2699362177879356 4.045907403461602 1.37 4.063431182978535 1.470067651863506 4.045907403461601 1.5694057219269895 4.023483500209775 .Global seed for "test/emt/test_emt_h3o2m.py:test_emt_h3o2m" was: 5752 emt/test_emt_stress.py Analytical stress: [ 0.02317499 0.03522764 0.01948774 -0.01271285 0.05018074 -0.0024057 ] Numerical stress: [ 0.02317499 0.03522764 0.01948774 -0.01271285 0.05018074 -0.0024057 ] Percent error in stress: [-2.49315898e-07 -1.44804898e-07 -3.50391139e-07 3.55018806e-07 2.48645352e-07 1.81563095e-07] .Global seed for "test/emt/test_emt_stress.py:test_emt_stress" was: 4756 filter/test_cellfilter.py sssssssssssssssssss filter/test_filter.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_filter0 .Global seed for "test/filter/test_filter.py:test_filter" was: 11339 filter/test_strain.py ss filter/test_strain_emt.py Step Time Energy fmax MDMin: 0 18:03:49 -0.006689 0.141421 MDMin: 1 18:03:49 -0.006690 0.141219 MDMin: 2 18:03:49 -0.006693 0.140614 .Global seed for "test/filter/test_strain_emt.py:test_strain_emt" was: 4534 fio/aims/test_aims_out.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_socketio0 .Global seed for "test/fio/aims/test_aims_out.py:test_parse_socketio" was: 3406 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_md0 .Global seed for "test/fio/aims/test_aims_out.py:test_parse_md" was: 7068 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_relax0 .Global seed for "test/fio/aims/test_aims_out.py:test_parse_relax" was: 8036 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_singlepoint0 .Global seed for "test/fio/aims/test_aims_out.py:test_parse_singlepoint" was: 5006 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_dfpt_dielectric0 .Global seed for "test/fio/aims/test_aims_out.py:test_parse_dfpt_dielectric" was: 11157 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_polarization0 .Global seed for "test/fio/aims/test_aims_out.py:test_parse_polarization" was: 1301 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_preamble_failed0 .Global seed for "test/fio/aims/test_aims_out.py:test_preamble_failed" was: 405 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_numerical_stress0 .Global seed for "test/fio/aims/test_aims_out.py:test_numerical_stress" was: 7098 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_spin_collinear_w_md_light0 .Global seed for "test/fio/aims/test_aims_out.py:test_spin_collinear_w_md_light" was: 7126 fio/aims/test_aims_out_chunks.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_reverse_search_for0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_reverse_search_for" was: 3179 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_search_for_all0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_search_for_all" was: 5235 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_search_parse_scalar0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_search_parse_scalar" was: 5202 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_missing_parameter_n_atoms0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_missing_parameter" was: 4551 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_missing_parameter_n_bands0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_missing_parameter" was: 4551 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_missing_parameter_n_elect0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_missing_parameter" was: 4551 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_missing_parameter_n_spins0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_missing_parameter" was: 4551 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_missing_parameter_initial0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_missing_parameter" was: 4551 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_header_electronic0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_header_electronic_temperature" was: 11201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_header_constraint0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_header_constraints" was: 12201 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_header_initial_ce0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_header_initial_cell" was: 3594 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_header_is_md0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_header_is_md" was: 8966 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_header_is_relaxat0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_header_is_relaxation" was: 5177 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_header_n_k_points0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_header_n_k_points" was: 2155 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_header_k_points0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_header_k_points" was: 4736 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_header_k_point_we0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_header_k_point_weights" was: 8544 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_n_atoms0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_n_atoms" was: 4782 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_n_bands0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_n_bands" was: 12147 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_n_electrons0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_n_electrons" was: 2306 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_n_spins0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_n_spins" was: 3619 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_constraints0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_constraints" was: 708 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_initial_atoms0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_initial_atoms" was: 4435 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_initial_cell0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_initial_cell" was: 5244 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_electronic_tempera0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_electronic_temperature" was: 1207 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_is_md0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_is_md" was: 3389 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_is_relaxation0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_is_relaxation" was: 5841 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_n_k_points0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_n_k_points" was: 3993 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_k_point_weights0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_k_point_weights" was: 5452 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_k_points0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_k_points" was: 8546 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_header_summary0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_header_summary" was: 8516 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_n_atoms0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_n_atoms" was: 7191 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_n_bands0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_n_bands" was: 2211 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_n_electro0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_n_electrons" was: 9381 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_n_spins0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_n_spins" was: 6028 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_constrain0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_constraints" was: 7783 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_initial_c0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_initial_cell" was: 5529 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_initial_a0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_initial_atoms" was: 1498 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_electroni0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_electronic_temperature" was: 2596 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_n_k_point0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_n_k_points" was: 3729 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_k_point_w0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_k_point_weights" was: 4848 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_transfer_k_points0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_header_transfer_k_points" was: 5949 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_calc_energy_raise0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_calc_energy_raises_error" was: 7648 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_force0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_stres0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_stres1 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_free_0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_n_ite0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_magmo0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_E_f_0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_dipol0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_hirsh0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_hirsh1 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_hirsh2 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_hirsh3 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_eigen0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_defaults_none_occup0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_defaults_none" was: 3796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_calc_is_metallic0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_calc_is_metallic" was: 581 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_calc_converged0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_default_calc_converged" was: 4113 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_atoms0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_atoms" was: 7088 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_forces0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_forces" was: 986 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_stresses0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_stresses" was: 7286 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_stress0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_stress" was: 4637 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_num_stress0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_num_stress" was: 5801 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_free_energy0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_free_energy" was: 8653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_energy0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_energy" was: 7541 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_magnetic_moment0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_magnetic_moment" was: 6864 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_n_iter0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_n_iter" was: 6457 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_fermi_energy0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_fermi_energy" was: 9385 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_dipole0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_dipole" was: 9352 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_is_metallic0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_is_metallic" was: 3405 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_converged0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_converged" was: 8909 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_hirshfeld_charges0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_hirshfeld_charges" was: 9278 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_hirshfeld_volumes0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_hirshfeld_volumes" was: 239 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_hirshfeld_atomic_dip0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_hirshfeld_atomic_dipoles" was: 252 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_hirshfeld_dipole0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_hirshfeld_dipole" was: 8396 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_eigenvalues0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_eigenvalues" was: 3097 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calc_occupancies0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_calc_occupancies" was: 4324 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_molecular_header_de0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_molecular_header_defaults_none" was: 10844 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_molecular_header_de1 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_molecular_header_defaults_none" was: 10844 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_molecular_header_de2 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_molecular_header_defaults_none" was: 10844 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_molecular_header_de3 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_molecular_header_defaults_none" was: 10844 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_header_constrai0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_header_constraints" was: 953 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_header_n_bands0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_header_n_bands" was: 3911 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_header_initial_0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_header_initial_atoms" was: 2748 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_atoms0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_atoms" was: 2716 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_forces0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_forces" was: 7993 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_molecular_defaults_0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_molecular_defaults_none" was: 9296 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_molecular_defaults_1 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_molecular_defaults_none" was: 9296 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_molecular_defaults_2 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_molecular_defaults_none" was: 9296 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_chunk_molecular_defaults_3 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_chunk_molecular_defaults_none" was: 9296 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_free_energ0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_free_energy" was: 10830 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_energy0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_energy" was: 2203 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_n_iter0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_n_iter" was: 1119 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_dipole0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_dipole" was: 4014 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_is_metalli0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_is_metallic" was: 5582 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_converged0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_converged" was: 673 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_hirshfeld_0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_hirshfeld_charges" was: 5659 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_hirshfeld_1 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_hirshfeld_volumes" was: 8965 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_hirshfeld_2 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_hirshfeld_atomic_dipoles" was: 2216 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_hirshfeld_3 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_hirshfeld_dipole" was: 5743 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_eigenvalue0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_eigenvalues" was: 5274 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecular_calc_occupancie0 .Global seed for "test/fio/aims/test_aims_out_chunks.py:test_molecular_calc_occupancies" was: 6501 fio/aims/test_geometry.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cartesian_Si0 .Global seed for "test/fio/aims/test_geometry.py:test_cartesian_Si" was: 769 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_scaled_Si0 .Global seed for "test/fio/aims/test_geometry.py:test_scaled_Si" was: 1618 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_param_const_Si0 .Global seed for "test/fio/aims/test_geometry.py:test_param_const_Si" was: 1781 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_wrap_Si0 .Global seed for "test/fio/aims/test_geometry.py:test_wrap_Si" was: 4115 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_constraints_Si0 .Global seed for "test/fio/aims/test_geometry.py:test_constraints_Si" was: 3153 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cartesian_H2O0 .Global seed for "test/fio/aims/test_geometry.py:test_cartesian_H2O" was: 8813 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_scaled_H2O0 .Global seed for "test/fio/aims/test_geometry.py:test_scaled_H2O" was: 8323 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_param_const_H2O0 .Global seed for "test/fio/aims/test_geometry.py:test_param_const_H2O" was: 2035 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_velocities_H2O0 .Global seed for "test/fio/aims/test_geometry.py:test_velocities_H2O" was: 786 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_info_str0 ['#===============================================================================\n', '# Created using the Atomic Simulation Environment (ASE)\n', '\n', '# Wed Sep 4 18:03:49 2024\n', '\n', '\n', '# Additional information:\n', '# TEST INFO STR\n', '#=======================================================\n', 'atom 0.9584000000000000 0.0000000000000000 0.0000000000000000 H\n', 'atom -0.2400000000000000 0.9278999999999999 0.0000000000000000 H\n', 'atom 0.0000000000000000 0.0000000000000000 0.0000000000000000 O\n'] .Global seed for "test/fio/aims/test_geometry.py:test_info_str" was: 10038 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_geometry_lines0 .Global seed for "test/fio/aims/test_geometry.py:test_parse_geometry_lines" was: 9943 fio/aims/test_write_control.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_manipulate_tiers_None_exp0 .Global seed for "test/fio/aims/test_write_control.py:test_manipulate_tiers" was: 1466 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_manipulate_tiers_0_expect0 .Global seed for "test/fio/aims/test_write_control.py:test_manipulate_tiers" was: 1466 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_manipulate_tiers_1_expect0 .Global seed for "test/fio/aims/test_write_control.py:test_manipulate_tiers" was: 1466 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_manipulate_tiers_1_expect1 xGlobal seed for "test/fio/aims/test_write_control.py:test_manipulate_tiers" was: 1466 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_species_path0 .Global seed for "test/fio/aims/test_write_control.py:test_parse_species_path" was: 2725 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_species0 .Global seed for 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was: 9732 fio/castep/test_castep_reader.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header0 .Global seed for "test/fio/castep/test_castep_reader.py:test_header" was: 10475 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_header_detailed0 .Global seed for "test/fio/castep/test_castep_reader.py:test_header_detailed" was: 8261 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_unit_cell0 .Global seed for "test/fio/castep/test_castep_reader.py:test_unit_cell" was: 4689 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fractional_coordinates0 .Global seed for "test/fio/castep/test_castep_reader.py:test_fractional_coordinates" was: 4177 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_forces1 .Global seed for "test/fio/castep/test_castep_reader.py:test_forces" was: 11804 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_constrainted_forces0 .Global seed for "test/fio/castep/test_castep_reader.py:test_constrainted_forces" was: 11945 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_stress0 .Global seed for "test/fio/castep/test_castep_reader.py:test_stress" was: 3110 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_mulliken_spin_unpolarized0 .Global seed for "test/fio/castep/test_castep_reader.py:test_mulliken_spin_unpolarized" was: 8705 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_mulliken_spin_polarized0 .Global seed for "test/fio/castep/test_castep_reader.py:test_mulliken_spin_polarized" was: 3281 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_hirshfeld_details0 .Global seed for "test/fio/castep/test_castep_reader.py:test_hirshfeld_details" was: 4832 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_hirshfeld_spin_unpolarize0 .Global seed for "test/fio/castep/test_castep_reader.py:test_hirshfeld_spin_unpolarized" was: 6486 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_hirshfeld_spin_polarized0 .Global seed for "test/fio/castep/test_castep_reader.py:test_hirshfeld_spin_polarized" was: 9301 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_energy_and_free_energy_me0 .Global seed for "test/fio/castep/test_castep_reader.py:test_energy_and_free_energy_metallic" was: 1137 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_energy_and_free_energy_no0 .Global seed for "test/fio/castep/test_castep_reader.py:test_energy_and_free_energy_non_metallic" was: 4631 fio/castep/test_read_bands.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_bands0 .Global seed for "test/fio/castep/test_read_bands.py:test_read_bands" was: 4113 fio/exciting/test_exciting.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_input_xml_file0 sGlobal seed for "test/fio/exciting/test_exciting.py:test_write_input_xml_file" was: 7341 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_bs_xml0 sGlobal seed for "test/fio/exciting/test_exciting.py:test_write_bs_xml" was: 6608 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_dos_xml0 sGlobal seed for "test/fio/exciting/test_exciting.py:test_write_dos_xml" was: 4173 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ase_atoms_from_exciting_i0 sGlobal seed for "test/fio/exciting/test_exciting.py:test_ase_atoms_from_exciting_input_xml" was: 685 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_info_out_xml_bad_pa0 sGlobal seed for "test/fio/exciting/test_exciting.py:test_parse_info_out_xml_bad_path" was: 9453 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_info_out_energy0 sGlobal seed for "test/fio/exciting/test_exciting.py:test_parse_info_out_energy" was: 4335 fio/test_abinit.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_abinit_inputfile_roundtri0 .Global seed for "test/fio/test_abinit.py:test_abinit_inputfile_roundtrip" was: 10477 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_abinit_output0 .Global seed for "test/fio/test_abinit.py:test_read_abinit_output" was: 11601 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_eig_with_fermiheade0 .Global seed for "test/fio/test_abinit.py:test_parse_eig_with_fermiheader" was: 9913 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_eig_without_fermihe0 .Global seed for "test/fio/test_abinit.py:test_parse_eig_without_fermiheader" was: 2369 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_match_kpt_header0 .Global seed for "test/fio/test_abinit.py:test_match_kpt_header" was: 6426 fio/test_ace.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_acemolecule_output0 .Global seed for "test/fio/test_ace.py:test_acemolecule_output" was: 1810 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_acemolecule_input0 .Global seed for "test/fio/test_ace.py:test_acemolecule_input" was: 2219 fio/test_animate.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_animate0 .Global seed for "test/fio/test_animate.py:test_animate" was: 259 fio/test_atoms_bytes.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_format0 .Global seed for "test/fio/test_atoms_bytes.py:test_format" was: 1323 fio/test_castep.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_custom_mass_write_CH4_cus0 .Global seed for "test/fio/test_castep.py:test_custom_mass_write" was: 4363 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_custom_mass_write_CH4_cus1 .Global seed for "test/fio/test_castep.py:test_custom_mass_write" was: 4363 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_custom_mass_write_C2H5_cu0 .Global seed for "test/fio/test_castep.py:test_custom_mass_write" was: 4363 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_custom_mass_write_C2H5_cu1 .Global seed for "test/fio/test_castep.py:test_custom_mass_write" was: 4363 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_custom_mass_overwrite0 .Global seed for "test/fio/test_castep.py:test_custom_mass_overwrite" was: 11209 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fix_atoms0 [FixAtoms(indices=[1, 2])] [FixAtoms(indices=[1, 2])] .Global seed for "test/fio/test_castep.py:test_fix_atoms" was: 4774 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fix_cartesian_line0 [FixCartesian(indices=[0], [True, True, False])] [FixedLine(indices=[0], [0.0, 0.0, 1.0])] .Global seed for "test/fio/test_castep.py:test_fix_cartesian_line" was: 286 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fix_cartesian_plane0 [FixCartesian(indices=[1, 2], [True, False, False])] [FixedPlane(indices=[1], [1.0, 0.0, 0.0]), FixedPlane(indices=[2], [1.0, 0.0, 0.0])] .Global seed for "test/fio/test_castep.py:test_fix_cartesian_plane" was: 3341 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fix_cartesian_multiple0 [FixCartesian(indices=[1], [True, True, True]), FixCartesian(indices=[2], [True, True, True])] [FixAtoms(indices=[1, 2])] .Global seed for "test/fio/test_castep.py:test_fix_cartesian_multiple" was: 11761 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fixed_line0 [FixedLine(indices=[0], [0.0, 0.0, 1.0])] [FixedLine(indices=[0], [0.0, 0.0, 1.0])] .Global seed for "test/fio/test_castep.py:test_fixed_line" was: 3622 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_fixed_plane0 [FixedPlane(indices=[1 2], [1.0, 0.0, 0.0])] [FixedPlane(indices=[1], [1.0, 0.0, 0.0]), FixedPlane(indices=[2], [1.0, 0.0, 0.0])] .Global seed for "test/fio/test_castep.py:test_fixed_plane" was: 9339 fio/test_cfg.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cfg0 .Global seed for "test/fio/test_cfg.py:test_cfg" was: 1264 fio/test_cif.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif0 .Global seed for "test/fio/test_cif.py:test_cif" was: 7392 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_icsd0 .Global seed for "test/fio/test_cif.py:test_cif_icsd" was: 7228 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_loop_keys0 .Global seed for "test/fio/test_cif.py:test_cif_loop_keys" was: 3844 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_writer_label_numbers0 .Global seed for "test/fio/test_cif.py:test_cif_writer_label_numbers" was: 3349 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_labels0 {'spacegroup': Spacegroup(1, setting=1), 'unit_cell': 'conventional', '_chemical_formula_structural': 'Na4Cl4I8', '_chemical_formula_sum': 'Na4 Cl4 I8', 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0.75, 0.25, 0.0, 0.5, 0.0, 0.5], '_atom_site_fract_z': [0.0, 0.5, 0.5, 0.0, 0.5, 0.0, 0.0, 0.5, 0.25, 0.75, 0.25, 0.75, 0.75, 0.25, 0.75, 0.25, 0.0, 0.5, 0.5, 0.0], '_atom_site_occupancy': [0.75, 0.75, 0.75, 0.75, 0.3, 0.3, 0.3, 0.3, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.25, 0.25, 0.25, 0.25], 'occupancy': {'0': {'Na': 0.75, 'K': 0.25}, '1': {'Na': 0.75, 'K': 0.25}, '2': {'Na': 0.75, 'K': 0.25}, '3': {'Na': 0.75, 'K': 0.25}, '4': {'Cl': 0.3}, '5': {'Cl': 0.3}, '6': {'Cl': 0.3}, '7': {'Cl': 0.3}, '8': {'I': 0.5}, '9': {'I': 0.5}, '10': {'I': 0.5}, '11': {'I': 0.5}, '12': {'I': 0.5}, '13': {'I': 0.5}, '14': {'I': 0.5}, '15': {'I': 0.5}, '16': {'K': 0.25, 'Na': 0.75}, '17': {'K': 0.25, 'Na': 0.75}, '18': {'K': 0.25, 'Na': 0.75}, '19': {'K': 0.25, 'Na': 0.75}}} .Global seed for "test/fio/test_cif.py:test_cif_labels" was: 8904 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cifloop0 {'_eggs': [0, 1, 2, 3], '_potatoes': [1.3, 7.1, -1.0, 0.0]} .Global seed for "test/fio/test_cif.py:test_cifloop" was: 12072 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_empty_or_atomless__0 .Global seed for "test/fio/test_cif.py:test_empty_or_atomless" was: 10290 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_empty_or_atomless_data_du0 .Global seed for "test/fio/test_cif.py:test_empty_or_atomless" was: 10290 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_empty_or_atomless_cifbloc0 .Global seed for "test/fio/test_cif.py:test_empty_or_atomless_cifblock" was: 9461 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_symbols_questionmark0 .Global seed for "test/fio/test_cif.py:test_symbols_questionmark" was: 6580 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bad_occupancies0 .Global seed for "test/fio/test_cif.py:test_bad_occupancies" was: 1951 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_spacegroup_named_setting_0 .Global seed for "test/fio/test_cif.py:test_spacegroup_named_setting" was: 3208 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_spacegroup_named_setting_1 .Global seed for "test/fio/test_cif.py:test_spacegroup_named_setting" was: 3208 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_spacegroup_named_setting_2 .Global seed for "test/fio/test_cif.py:test_spacegroup_named_setting" was: 3208 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_roundtrip_periodic0 .Global seed for "test/fio/test_cif.py:test_cif_roundtrip_periodic" was: 2368 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_roundtrip_nonperiodic0 .Global seed for "test/fio/test_cif.py:test_cif_roundtrip_nonperiodic" was: 4973 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_missingvector0 .Global seed for "test/fio/test_cif.py:test_cif_missingvector" was: 5962 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_roundtrip_mixed0 .Global seed for "test/fio/test_cif.py:test_cif_roundtrip_mixed" was: 763 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_loop_with_space0 .Global seed for "test/fio/test_cif.py:test_loop_with_space" was: 6401 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_with_empty_symmetries0 .Global seed for "test/fio/test_cif.py:test_cif_with_empty_symmetries_loop" was: 6679 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cif_with_strings_for_inte0 .Global seed for "test/fio/test_cif.py:test_cif_with_strings_for_integers" was: 10126 fio/test_cifblock.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_cifloop_simple0 .Global seed for "test/fio/test_cifblock.py:test_parse_cifloop_simple" was: 95 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_cifloop_warn_duplic0 .Global seed for "test/fio/test_cifblock.py:test_parse_cifloop_warn_duplicate_header" was: 8268 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_cifloop_incomplete0 .Global seed for "test/fio/test_cifblock.py:test_parse_cifloop_incomplete" was: 3159 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cifloop_roundtrip0 hmm loop_ _potatoes _eggs 2.50000 1 3.00000 2 -1.00000 3 '' ' -1.00000 3' ' 3.00000 2' ' 2.50000 1' ' _eggs' ' _potatoes' .Global seed for "test/fio/test_cifblock.py:test_cifloop_roundtrip" was: 862 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_repr0 .Global seed for "test/fio/test_cifblock.py:test_repr" was: 9857 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_mapping0 .Global seed for "test/fio/test_cifblock.py:test_mapping" was: 8451 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_various0 .Global seed for "test/fio/test_cifblock.py:test_various" was: 1999 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_deuterium0 .Global seed for "test/fio/test_cifblock.py:test_deuterium" was: 1700 fio/test_cjson.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ethane0 .Global seed for "test/fio/test_cjson.py:test_ethane" was: 6465 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rutile0 .Global seed for "test/fio/test_cjson.py:test_rutile" was: 1743 fio/test_compression.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_get_compression0 .Global seed for "test/fio/test_compression.py:test_get_compression" was: 3492 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_write_single_0 .Global seed for "test/fio/test_compression.py:test_compression_write_single" was: 4801 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_write_single_1 .Global seed for "test/fio/test_compression.py:test_compression_write_single" was: 4801 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_write_single_2 .Global seed for "test/fio/test_compression.py:test_compression_write_single" was: 4801 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_si0 .Global seed for "test/fio/test_compression.py:test_compression_read_write_single" was: 1106 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_si1 .Global seed for "test/fio/test_compression.py:test_compression_read_write_single" was: 1106 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_si2 .Global seed for "test/fio/test_compression.py:test_compression_read_write_single" was: 1106 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_si3 .Global seed for "test/fio/test_compression.py:test_compression_read_write_single" was: 1106 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_si4 .Global seed for "test/fio/test_compression.py:test_compression_read_write_single" was: 1106 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_si5 .Global seed for "test/fio/test_compression.py:test_compression_read_write_single" was: 1106 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_write_multipl0 .Global seed for "test/fio/test_compression.py:test_compression_write_multiple" was: 347 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_write_multipl1 .Global seed for "test/fio/test_compression.py:test_compression_write_multiple" was: 347 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_write_multipl2 .Global seed for "test/fio/test_compression.py:test_compression_write_multiple" was: 347 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_mu0 .Global seed for "test/fio/test_compression.py:test_compression_read_write_multiple" was: 9366 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_mu1 .Global seed for "test/fio/test_compression.py:test_compression_read_write_multiple" was: 9366 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_mu2 .Global seed for "test/fio/test_compression.py:test_compression_read_write_multiple" was: 9366 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_mu3 .Global seed for "test/fio/test_compression.py:test_compression_read_write_multiple" was: 9366 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_mu4 .Global seed for "test/fio/test_compression.py:test_compression_read_write_multiple" was: 9366 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compression_read_write_mu5 .Global seed for "test/fio/test_compression.py:test_compression_read_write_multiple" was: 9366 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_modes_gz_0 .Global seed for "test/fio/test_compression.py:test_modes" was: 6518 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_modes_bz2_0 .Global seed for "test/fio/test_compression.py:test_modes" was: 6518 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_modes_xz_0 .Global seed for "test/fio/test_compression.py:test_modes" was: 6518 fio/test_cube.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cube_writing0 .Global seed for "test/fio/test_cube.py:test_cube_writing" was: 6853 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cube_reading0 .Global seed for "test/fio/test_cube.py:test_cube_reading" was: 6939 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cube_reading_multiple0 .Global seed for "test/fio/test_cube.py:test_cube_reading_multiple" was: 11788 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_reading_using_io0 .Global seed for "test/fio/test_cube.py:test_reading_using_io" was: 9226 fio/test_dftb.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_dftb_genformat0 .Global seed for "test/fio/test_dftb.py:test_read_dftb_genformat" was: 11292 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_dftb_explicit0 .Global seed for "test/fio/test_dftb.py:test_read_dftb_explicit" was: 300 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_dftb_lattice0 .Global seed for "test/fio/test_dftb.py:test_read_dftb_lattice" was: 2961 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_dftb_velocities0 .Global seed for "test/fio/test_dftb.py:test_read_dftb_velocities" was: 12046 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_dftb_velocities0 .Global seed for "test/fio/test_dftb.py:test_write_dftb_velocities" was: 3063 fio/test_dlp.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_dlp0 .Global seed for "test/fio/test_dlp.py:test_dlp" was: 2406 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_dlp30 .Global seed for 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Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_gen_dftb_True_None_True_0 .Global seed for "test/fio/test_gen.py:test_gen" was: 7963 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_gen_dftb_True_cell1_False0 .Global seed for "test/fio/test_gen.py:test_gen" was: 7963 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_gen_dftb_True_cell1_True_0 .Global seed for "test/fio/test_gen.py:test_gen" was: 7963 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_gen_multiple0 .Global seed for "test/fio/test_gen.py:test_gen_multiple" was: 9808 fio/test_gpaw.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_gpaw_output0 .Global seed for "test/fio/test_gpaw.py:test_gpaw_output" was: 4876 fio/test_gpumd.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_gpumd0 .Global seed for "test/fio/test_gpumd.py:test_read_gpumd" was: 8727 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_gpumd_with_specified0 .Global seed for "test/fio/test_gpumd.py:test_read_gpumd_with_specified_species" was: 6488 Testdir: 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/tmp/pytest-of-mockbuild/pytest-0/test_json_arrays0 [1, 2, 3] --> [1, 2, 3] [1.0, 2.0, 3.0] --> [1.0, 2.0, 3.0] [] --> [] [0 1 2] --> [0 1 2] [0. 1. 2.] --> [0. 1. 2.] [] --> [] [] --> [] [1.+0.j 1.+0.j] --> [1.+0.j 1.+0.j] [1.+0.j 1.+0.j] --> [1.+0.j 1.+0.j] .Global seed for "test/fio/test_json_arrays.py:test_json_arrays" was: 965 fio/test_jsonio.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_jsonio0 {'hello': 'world'} {'hello': 'world'} (0.5+1.5j) {"__complex__": [0.5, 1.5]} (0.5+1.5j) 2024-09-04 18:03:51.405577 {"__datetime__": "2024-09-04T18:03:51.405577"} 2024-09-04 18:03:51.405577 .Global seed for "test/fio/test_jsonio.py:test_jsonio" was: 4047 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_dict_with_int_key0 .Global seed for "test/fio/test_jsonio.py:test_dict_with_int_key" was: 5320 fio/test_jsonio_atoms.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_jsonio_atoms0 .Global seed for "test/fio/test_jsonio_atoms.py:test_jsonio_atoms" was: 6687 Testdir: 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.Global seed for "test/fio/test_lammpsdump.py:test_lammpsdump_bounds" was: 9837 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lammpsdump_bounds_pp_ff_p0 .Global seed for "test/fio/test_lammpsdump.py:test_lammpsdump_bounds" was: 9837 fio/test_magmom.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_magmom0 .Global seed for "test/fio/test_magmom.py:test_magmom" was: 10158 fio/test_magres.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_magres0 .Global seed for "test/fio/test_magres.py:test_magres" was: 877 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_magres_large0 .Global seed for "test/fio/test_magres.py:test_magres_large" was: 9488 fio/test_match_magic.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_match_magic1 .Global seed for "test/fio/test_match_magic.py:test_match_magic" was: 6262 fio/test_mustem.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_mustem_several_elements0 .Global seed for "test/fio/test_mustem.py:test_mustem_several_elements" was: 5504 Testdir: 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9076 fio/test_octopus.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecule0 .Global seed for "test/fio/test_octopus.py:test_molecule" was: 4873 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_molecule_box0 .Global seed for "test/fio/test_octopus.py:test_molecule_box" was: 4724 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_2d_surface0 .Global seed for "test/fio/test_octopus.py:test_2d_surface" was: 5023 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_3d_periodic0 .Global seed for "test/fio/test_octopus.py:test_3d_periodic" was: 6342 fio/test_oi.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_abinit_gsr_1 abinit-gsr R 1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_abinit_in_1 abinit-in RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_abinit_out_1 abinit-out R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_acemolecule_inpu1 acemolecule-input R 1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_acemolecule_out_1 acemolecule-out R 1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_aims_1 aims RW1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_aims_output_1 aims-output R +S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_bundletrajectory1 bundletrajectory RW+S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_castep_castep_1 castep-castep R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_castep_cell_1 castep-cell RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_castep_geom_1 castep-geom R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_castep_md_1 castep-md R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_castep_phonon_1 castep-phonon R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_cfg_1 cfg RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_cif_1 cif RW+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_cjson_1 cjson R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_cmdft_1 cmdft R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_cp2k_dcd_1 cp2k-dcd R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_cp2k_restart_1 cp2k-restart R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_crystal_1 crystal RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_cube_1 cube RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_dacapo_text_1 dacapo-text R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_db_1 db RW+S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_dlp_history_1 dlp-history R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_dlp4_1 dlp4 RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_elk_1 elk R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_elk_in_1 elk-in W1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_eps_1 eps W1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_espresso_in_1 espresso-in RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_espresso_out_1 espresso-out R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_extxyz_1 extxyz RW+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_findsym_1 findsym W+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gamess_us_in_1 gamess-us-in W1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gamess_us_out_1 gamess-us-out R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gamess_us_punch_1 gamess-us-punch R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gaussian_in_1 gaussian-in RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gaussian_out_1 gaussian-out R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gen_1 gen RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gpaw_out_1 gpaw-out R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gpumd_1 gpumd RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gpw_1 gpw R 1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gromacs_1 gromacs RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_gromos_1 gromos RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_html_1 html W1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_json_1 json RW+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_jsv_1 jsv RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_lammps_dump_bina1 lammps-dump-binary R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_lammps_dump_text1 lammps-dump-text R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_magres_1 magres RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_mol_1 mol R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_nomad_json_1 nomad-json R 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/tmp/pytest-of-mockbuild/pytest-0/test_ioformat_pov_1 pov W1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_proteindatabank_1 proteindatabank RW+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_py_1 py W+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_qbox_1 qbox R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_res_1 res RW1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_rmc6f_1 rmc6f RW1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_sdf_1 sdf R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_siesta_xv_1 siesta-xv R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_struct_1 struct RW1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_struct_out_1 struct_out R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_sys_1 sys RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_traj_1 traj RW+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_turbomole_1 turbomole RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_turbomole_gradie1 turbomole-gradient R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_vasp_1 vasp RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_vasp_out_1 vasp-out R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_vasp_xdatcar_1 vasp-xdatcar RW+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_vasp_xml_1 vasp-xml R +F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_wout_1 wout R 1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_x3d_1 x3d W1S .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_xsd_1 xsd RW1F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_xsf_1 xsf RW+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_xtd_1 xtd RW+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ioformat_xyz_1 xyz RW+F .Global seed for "test/fio/test_oi.py:test_ioformat" was: 5653 fio/test_oldtraj.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_oldtraj0 .Global seed for "test/fio/test_oldtraj.py:test_oldtraj" was: 689 fio/test_onetep.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_onetep_input0 .Global seed for "test/fio/test_onetep.py:test_onetep_input" was: 1151 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_onetep_output0 .Global seed for "test/fio/test_onetep.py:test_onetep_output" was: 12206 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_geom_output0 .Global seed for "test/fio/test_onetep.py:test_geom_output" was: 9314 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_weird_output0 .Global seed for "test/fio/test_onetep.py:test_weird_output" was: 3970 fio/test_openmx.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_openmx_out0 .Global seed for "test/fio/test_openmx.py:test_openmx_out" was: 7682 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_openmx_read_eigenvalues0 .Global seed for "test/fio/test_openmx.py:test_openmx_read_eigenvalues" was: 6113 fio/test_opls.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_opls_write_lammps0 .Global seed for "test/fio/test_opls.py:test_opls_write_lammps" was: 11331 fio/test_orca.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_orca_inputfile0 .Global seed for "test/fio/test_orca.py:test_orca_inputfile" was: 6051 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_geom_orcainp0 .Global seed for "test/fio/test_orca.py:test_read_geom_orcainp" was: 6989 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_orca_outputs0 .Global seed for "test/fio/test_orca.py:test_read_orca_outputs" was: 367 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_dipole0 .Global seed for "test/fio/test_orca.py:test_read_dipole" was: 4236 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_energy0 .Global seed for "test/fio/test_orca.py:test_read_energy" was: 2425 fio/test_parallel.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parallel0 .Global seed for "test/fio/test_parallel.py:test_parallel" was: 9489 fio/test_pdb_cell_io.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_cell_io_1_0 .Global seed for "test/fio/test_pdb_cell_io.py:test_pdb_cell_io" was: 9124 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_cell_io_2_0 .Global seed for "test/fio/test_pdb_cell_io.py:test_pdb_cell_io" was: 9124 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_nonbulk_read0 .Global seed for "test/fio/test_pdb_cell_io.py:test_pdb_nonbulk_read" was: 153 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_no_periodic0 .Global seed for "test/fio/test_pdb_cell_io.py:test_pdb_no_periodic" was: 2697 fio/test_pdb_extra.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_read0 .Global seed for "test/fio/test_pdb_extra.py:test_pdb_read" was: 3423 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_read_with_arrays0 .Global seed for "test/fio/test_pdb_extra.py:test_pdb_read_with_arrays" was: 7328 fio/test_pickle_bundle_trajectory.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_raises0 .Global seed for "test/fio/test_pickle_bundle_trajectory.py:test_raises" was: 10990 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_read_pickle0 .Global seed for "test/fio/test_pickle_bundle_trajectory.py:test_write_read_pickle" was: 8372 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_read_bundle0 xGlobal seed for "test/fio/test_pickle_bundle_trajectory.py:test_write_read_bundle" was: 4563 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_append_pickle0 .Global seed for "test/fio/test_pickle_bundle_trajectory.py:test_append_pickle" was: 2234 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_append_bundle0 xGlobal seed for "test/fio/test_pickle_bundle_trajectory.py:test_append_bundle" was: 10770 :128: RuntimeWarning: 'ase.io.trajectory' found in sys.modules after import of package 'ase.io', but prior to execution of 'ase.io.trajectory'; this may result in unpredictable behaviour Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_old_trajectory_conversion0 .Global seed for "test/fio/test_pickle_bundle_trajectory.py:test_old_trajectory_conversion_utility" was: 8465 :128: RuntimeWarning: 'ase.io.bundletrajectory' found in sys.modules after import of package 'ase.io', but prior to execution of 'ase.io.bundletrajectory'; this may result in unpredictable behaviour Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bundletrajectory_info0 .Global seed for "test/fio/test_pickle_bundle_trajectory.py:test_bundletrajectory_info" was: 3069 fio/test_povray.py ssTestdir: /tmp/pytest-of-mockbuild/pytest-0/test_deprecated0 .Global seed for "test/fio/test_povray.py:test_deprecated" was: 6393 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compute_isosurface0 sGlobal seed for "test/fio/test_povray.py:test_compute_isosurface" was: 5751 s fio/test_prismatic.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_read_cycle_xyz_pris0 .Global seed for "test/fio/test_prismatic.py:test_write_read_cycle_xyz_prismatic" was: 2800 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_error0 .Global seed for "test/fio/test_prismatic.py:test_write_error" was: 9154 fio/test_proteindatabank.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_optional_tag_body_wit0 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_optional_tag_body_without_header" was: 12000 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_optional_tag_body_wit1 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_optional_tag_body_without_header" was: 12000 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_optional_tag_body_wit2 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_optional_tag_body_without_header" was: 12000 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_optional_tag_body__nA0 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_optional_tag_body" was: 1666 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_optional_tag_body__nA1 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_optional_tag_body" was: 1666 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_optional_tag_body__nA2 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_optional_tag_body" was: 1666 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_optional_heading__nCR0 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_optional_heading" was: 6301 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_optional_heading__nRE0 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_optional_heading" was: 6301 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_filled_optional_field0 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_filled_optional_fields" was: 5172 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pdb_unfilled_optional_fie0 .Global seed for "test/fio/test_proteindatabank.py:test_pdb_unfilled_optional_fields" was: 10627 fio/test_pycodcif_read.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pycodcif0 sGlobal seed for "test/fio/test_pycodcif_read.py:test_pycodcif" was: 526 fio/test_qbox.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_output0 .Global seed for "test/fio/test_qbox.py:test_read_output" was: 1449 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_format1 .Global seed for "test/fio/test_qbox.py:test_format" was: 455 fio/test_readwrite_errors.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_readwrite_errors0 .Global seed for "test/fio/test_readwrite_errors.py:test_readwrite_errors" was: 5452 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_filename_with_at_in0 .Global seed for "test/fio/test_readwrite_errors.py:test_parse_filename_with_at_in_ext" was: 9115 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_filename_with_at_in1 .Global seed for "test/fio/test_readwrite_errors.py:test_parse_filename_with_at_in_path" was: 97 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_filename_no_ext0 .Global seed for "test/fio/test_readwrite_errors.py:test_parse_filename_no_ext" was: 11006 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_filename_with_at_no0 .Global seed for "test/fio/test_readwrite_errors.py:test_parse_filename_with_at_no_ext" was: 6711 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_filename_bad_slice0 .Global seed for "test/fio/test_readwrite_errors.py:test_parse_filename_bad_slice" was: 6611 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_filename_db_entry0 .Global seed for "test/fio/test_readwrite_errors.py:test_parse_filename_db_entry" was: 1920 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_filename_do_not_spl0 .Global seed for "test/fio/test_readwrite_errors.py:test_parse_filename_do_not_split" was: 9353 fio/test_res.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_res0 .Global seed for "test/fio/test_res.py:test_res" was: 4708 fio/test_rmc6f.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_read0 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_read" was: 734 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_write0 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_write" was: 463 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_write_with_order0 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_write_with_order" was: 10990 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_write_with_triclini0 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_write_with_triclinic_system" was: 4044 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_read_construct_rege0 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_read_construct_regex" was: 4803 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_read_line_of_atoms_0 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_read_line_of_atoms_section_style_no_labels" was: 11549 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_read_line_of_atoms_1 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_read_line_of_atoms_section_style_labels" was: 8645 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_read_line_of_atoms_2 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_read_line_of_atoms_section_style_magnetic" was: 11234 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_read_process_rmc6f_0 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_read_process_rmc6f_lines_to_pos_and_cell" was: 9111 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_read_process_rmc6f_1 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_read_process_rmc6f_lines_to_pos_and_cell_padded_whitespace" was: 7296 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_write_output_column0 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_write_output_column_format" was: 1189 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_rmc6f_write_output0 .Global seed for "test/fio/test_rmc6f.py:test_rmc6f_write_output" was: 8863 fio/test_sdf.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_sdf0 .Global seed for "test/fio/test_sdf.py:test_read_sdf" was: 9005 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_get_num_atoms_sdf_v20000 .Global seed for "test/fio/test_sdf.py:test_get_num_atoms_sdf_v2000" was: 183 fio/test_siesta.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_struct_out0 .Global seed for "test/fio/test_siesta.py:test_read_struct_out" was: 11572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_fdf0 .Global seed for "test/fio/test_siesta.py:test_read_fdf" was: 7646 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_xv0 .Global seed for "test/fio/test_siesta.py:test_read_xv" was: 5945 fio/test_traj_bytesio.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_traj_bytesio0 .Global seed for "test/fio/test_traj_bytesio.py:test_traj_bytesio" was: 7715 fio/test_trajectory.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_trajectory0 [[0. 0. 0.5] [0. 0. 1.7]] 1 1.3 1 1.4000000000000001 1 1.5000000000000002 1 1.6000000000000003 1 1.7000000000000004 1 2.7 .Global seed for "test/fio/test_trajectory.py:test_trajectory" was: 9952 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_append_nonexistent_file0 .Global seed for "test/fio/test_trajectory.py:test_append_nonexistent_file" was: 2633 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_only_energy0 .Global seed for "test/fio/test_trajectory.py:test_only_energy" was: 7690 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_constraint_and_momenta0 .Global seed for "test/fio/test_trajectory.py:test_constraint_and_momenta" was: 1225 fio/test_trajectory_heterogeneous.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_trajectory_heterogeneous0 0 False 1 False 2 True 3 True 4 True 5 True 0 Atoms(symbols='OH2', pbc=False) {'pbc': array([False, False, False]), 'numbers': array([8, 1, 1]), 'masses': None, 'constraints': []} {'pbc': array([False, False, False]), 'numbers': array([8, 1, 1]), 'masses': None, 'constraints': []} 1 Atoms(symbols='OH2', pbc=False) {'pbc': array([False, False, False]), 'numbers': array([8, 1, 1]), 'masses': None, 'constraints': []} {'pbc': array([False, False, False]), 'numbers': array([8, 1, 1]), 'masses': None, 'constraints': []} 2 Atoms(symbols='OH2', pbc=False, cell=[4.0, 5.526478, 4.596309], masses=...) {'pbc': array([False, False, False]), 'numbers': array([8, 1, 1]), 'masses': array([15.999, 1.008, 1.008]), 'constraints': []} {'pbc': array([False, False, False]), 'numbers': array([8, 1, 1]), 'masses': array([15.999, 1.008, 1.008]), 'constraints': []} 3 Atoms(symbols='C2OH6', pbc=False, constraint=FixAtoms(indices=[0, 1, 2])) {'pbc': array([False, False, False]), 'numbers': array([6, 6, 8, 1, 1, 1, 1, 1, 1]), 'masses': None, 'constraints': [FixAtoms(indices=[0, 1, 2])]} {'pbc': array([False, False, False]), 'numbers': array([6, 6, 8, 1, 1, 1, 1, 1, 1]), 'masses': None, 'constraints': [FixAtoms(indices=[0, 1, 2])]} 4 Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]], constraint=FixAtoms(indices=[0, 1, 2, 3])) {'pbc': array([ True, True, True]), 'numbers': array([79, 79, 79, 79, 79, 79, 79, 79]), 'masses': None, 'constraints': [FixAtoms(indices=[0, 1, 2, 3])]} {'pbc': array([ True, True, True]), 'numbers': array([79, 79, 79, 79, 79, 79, 79, 79]), 'masses': None, 'constraints': [FixAtoms(indices=[0, 1, 2, 3])]} 5 Atoms(symbols='Cu12', pbc=True, cell=[[0.0, 3.61, 3.61], [3.61, 0.0, 3.61], [5.415, 5.415, 0.0]], constraint=[FixAtoms(indices=[0, 1, 2, 3, 4]), ]) {'pbc': array([ True, True, True]), 'numbers': array([29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29]), 'masses': None, 'constraints': [FixAtoms(indices=[0, 1, 2, 3, 4]), ]} {'pbc': array([ True, True, True]), 'numbers': array([29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29]), 'masses': None, 'constraints': [FixAtoms(indices=[0, 1, 2, 3, 4]), ]} .Global seed for "test/fio/test_trajectory_heterogeneous.py:test_trajectory_heterogeneous" was: 12175 fio/test_turbomole.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_turbomole0 .Global seed for "test/fio/test_turbomole.py:test_turbomole" was: 1921 fio/test_ulm.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_open_anypathlike0 .Global seed for "test/fio/test_ulm.py:test_open_anypathlike" was: 2777 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ulm0 .Global seed for "test/fio/test_ulm.py:test_ulm" was: 8593 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_append0 .Global seed for "test/fio/test_ulm.py:test_append" was: 9837 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ulm_copy0 .Global seed for "test/fio/test_ulm.py:test_ulm_copy" was: 5655 fio/test_ulm_dummy.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_dummy_write0 .Global seed for "test/fio/test_ulm_dummy.py:test_dummy_write" was: 7054 fio/test_v_sim.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_v_sim0 .Global seed for "test/fio/test_v_sim.py:test_v_sim" was: 5171 fio/test_vasp_structure.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_roundtrip0 .Global seed for "test/fio/test_vasp_structure.py:test_roundtrip" was: 2453 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_roundtrip_single_atoms0 .Global seed for "test/fio/test_vasp_structure.py:test_roundtrip_single_atoms" was: 3742 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_typeerror0 .Global seed for "test/fio/test_vasp_structure.py:test_typeerror" was: 4608 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_index0 .Global seed for "test/fio/test_vasp_structure.py:test_index" was: 8046 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_FixAtoms0 .Global seed for "test/fio/test_vasp_structure.py:test_FixAtoms" was: 319 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_FixScaled0 .Global seed for "test/fio/test_vasp_structure.py:test_FixScaled" was: 10603 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_FixedLine_and_Plane_Fixed0 .Global seed for "test/fio/test_vasp_structure.py:test_FixedLine_and_Plane" was: 2931 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_FixedLine_and_Plane_Fixed1 .Global seed for "test/fio/test_vasp_structure.py:test_FixedLine_and_Plane" was: 2931 fio/test_wout.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_wout0 .Global seed for "test/fio/test_wout.py:test_wout" was: 3156 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_wout_all0 .Global seed for "test/fio/test_wout.py:test_wout_all" was: 3254 fio/test_xsd_bond.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_xsd_bond0 .Global seed for "test/fio/test_xsd_bond.py:test_xsd_bond" was: 835 fio/test_xsf_spec.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_xsf_spec0 Read: 01-comments.xsf Images: 1 Atoms(symbols='SZn', pbc=True, cell=[[2.71, 2.71, 0.0], [2.71, 0.0, 2.71], [0.0, 2.71, 2.71]]) Read: 01-comments-ignore-datagrid.xsf Images: 1 Atoms(symbols='SZn', pbc=True, cell=[[2.71, 2.71, 0.0], [2.71, 0.0, 2.71], [0.0, 2.71, 2.71]]) Read: 01-comments-read-datagrid.xsf Images: 1 Atoms(symbols='SZn', pbc=True, cell=[[2.71, 2.71, 0.0], [2.71, 0.0, 2.71], [0.0, 2.71, 2.71]]) [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] Read: 02-atoms.xsf Images: 1 Atoms(symbols='CHF2OCF2OCHF2', pbc=False) Read: 02-atoms-ignore-datagrid.xsf Images: 1 Atoms(symbols='CHF2OCF2OCHF2', pbc=False) Read: 02-atoms-read-datagrid.xsf Images: 1 Atoms(symbols='CHF2OCF2OCHF2', pbc=False) [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] Read: 03-periodic.xsf Images: 1 Atoms(symbols='SZn', pbc=True, cell=[[0.0, 2.71, 2.71], [2.71, 0.0, 2.71], [2.71, 2.71, 0.0]]) Read: 03-periodic-ignore-datagrid.xsf Images: 1 Atoms(symbols='SZn', pbc=True, cell=[[0.0, 2.71, 2.71], [2.71, 0.0, 2.71], [2.71, 2.71, 0.0]]) Read: 03-periodic-read-datagrid.xsf Images: 1 Atoms(symbols='SZn', pbc=True, cell=[[0.0, 2.71, 2.71], [2.71, 0.0, 2.71], [2.71, 2.71, 0.0]]) [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] Read: 04-forces-atoms.xsf Images: 1 Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Read: 04-forces-atoms-ignore-datagrid.xsf Images: 1 Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Read: 04-forces-atoms-read-datagrid.xsf Images: 1 Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] Read: 05-forces-slab.xsf Images: 1 Atoms(symbols='CH2CH2OAg4', pbc=[True, True, False], cell=[5.8859828533, 5.8859828533, 1.0], calculator=SinglePointCalculator(...)) Read: 05-forces-slab-ignore-datagrid.xsf Images: 1 Atoms(symbols='CH2CH2OAg4', pbc=[True, True, False], cell=[5.8859828533, 5.8859828533, 1.0], calculator=SinglePointCalculator(...)) Read: 05-forces-slab-read-datagrid.xsf Images: 1 Atoms(symbols='CH2CH2OAg4', pbc=[True, True, False], cell=[5.8859828533, 5.8859828533, 1.0], calculator=SinglePointCalculator(...)) [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] Read: 06-anim-atoms.xsf Images: 4 Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Read: 06-anim-atoms-ignore-datagrid.xsf Images: 4 Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Read: 06-anim-atoms-read-datagrid.xsf Images: 4 Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) Atoms(symbols='OH2', pbc=False, calculator=SinglePointCalculator(...)) [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] Read: 07-anim-crystal-fixcell.xsf Images: 2 Atoms(symbols='SZn', pbc=True, cell=[[0.0, 2.71, 2.71], [2.71, 0.0, 2.71], [2.71, 2.71, 0.0]]) Atoms(symbols='SZn', pbc=True, cell=[[0.0, 2.71, 2.71], [2.71, 0.0, 2.71], [2.71, 2.71, 0.0]]) Read: 07-anim-crystal-fixcell-ignore-datagrid.xsf Images: 2 Atoms(symbols='SZn', pbc=True, cell=[[0.0, 2.71, 2.71], [2.71, 0.0, 2.71], [2.71, 2.71, 0.0]]) Atoms(symbols='SZn', pbc=True, cell=[[0.0, 2.71, 2.71], [2.71, 0.0, 2.71], [2.71, 2.71, 0.0]]) Read: 07-anim-crystal-fixcell-read-datagrid.xsf Images: 2 Atoms(symbols='SZn', pbc=True, cell=[[0.0, 2.71, 2.71], [2.71, 0.0, 2.71], [2.71, 2.71, 0.0]]) Atoms(symbols='SZn', pbc=True, cell=[[0.0, 2.71, 2.71], [2.71, 0.0, 2.71], [2.71, 2.71, 0.0]]) [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] Read: 08-anim-crystal-varcell.xsf Images: 2 Atoms(symbols='SZn', pbc=True, cell=[[2.71, 2.71, 0.0], [2.71, 0.0, 2.71], [0.0, 2.71, 2.71]]) Atoms(symbols='SZn', pbc=True, cell=[[2.981, 2.981, 0.0], [2.981, 0.0, 2.981], [0.0, 2.981, 2.981]]) Read: 08-anim-crystal-varcell-ignore-datagrid.xsf Images: 2 Atoms(symbols='SZn', pbc=True, cell=[[2.71, 2.71, 0.0], [2.71, 0.0, 2.71], [0.0, 2.71, 2.71]]) Atoms(symbols='SZn', pbc=True, cell=[[2.981, 2.981, 0.0], [2.981, 0.0, 2.981], [0.0, 2.981, 2.981]]) Read: 08-anim-crystal-varcell-read-datagrid.xsf Images: 2 Atoms(symbols='SZn', pbc=True, cell=[[2.71, 2.71, 0.0], [2.71, 0.0, 2.71], [0.0, 2.71, 2.71]]) Atoms(symbols='SZn', pbc=True, cell=[[2.981, 2.981, 0.0], [2.981, 0.0, 2.981], [0.0, 2.981, 2.981]]) [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] [[[0. 1. 2. 3. 4. ] [1. 1.414 2.236 3.162 4.123] [2. 2.236 2.828 3.606 4.472] [3. 3.162 3.606 4.243 5. ] [4. 4.123 4.472 5. 5.657]] [[1. 1.414 2.236 3.162 4.123] [1.414 1.732 2.449 3.317 4.243] [2.236 2.449 3. 3.742 4.583] [3.162 3.317 3.742 4.359 5.099] [4.123 4.243 4.583 5.099 5.745]] [[2. 2.236 2.828 3.606 4.472] [2.236 2.449 3. 3.742 4.583] [2.828 3. 3.464 4.123 4.899] [3.606 3.742 4.123 4.69 5.385] [4.472 4.583 4.899 5.385 6. ]] [[5.196 5.292 5.568 6. 6.557] [5.292 5.385 5.657 6.083 6.633] [5.568 5.657 5.916 6.325 6.856] [6. 6.083 6.325 6.708 7.211] [6.557 6.633 6.856 7.211 7.681]] [[8. 8.062 8.246 8.544 8.944] [8.062 8.124 8.307 8.602 9. ] [8.246 8.307 8.485 8.775 9.165] [8.544 8.602 8.775 9.055 9.434] [8.944 9. 9.165 9.434 9.798]]] .Global seed for "test/fio/test_xsf_spec.py:test_xsf_spec" was: 793 fio/test_xyz.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_single_write_and_read0 .Global seed for "test/fio/test_xyz.py:test_single_write_and_read" was: 10068 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_single_write_with_forces0 .Global seed for "test/fio/test_xyz.py:test_single_write_with_forces" was: 364 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_single_write_and_read_wit0 .Global seed for "test/fio/test_xyz.py:test_single_write_and_read_with_comment" was: 523 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_single_write_with_newline0 .Global seed for "test/fio/test_xyz.py:test_single_write_with_newline_comment" was: 7051 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_single_write_with_newline1 .Global seed for "test/fio/test_xyz.py:test_single_write_with_newline_comment" was: 7051 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_multiple_write_and_read0 .Global seed for "test/fio/test_xyz.py:test_multiple_write_and_read" was: 11097 fio/vasp/test_incar_writer.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_string_to_incar0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_string_to_incar" was: 2184 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_integer_to_incar0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_integer_to_incar" was: 3110 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_bool_to_incar0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_bool_to_incar" was: 10836 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_float_to_incar0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_float_to_incar" was: 7913 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_list_to_incar0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_list_to_incar" was: 789 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_tuple_to_incar0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_tuple_to_incar" was: 249 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_array_to_incar0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_array_to_incar" was: 8151 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_multiple_text_to_in0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_multiple_text_to_incar" was: 2233 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_multiline_string_to0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_multiline_string_to_incar" was: 6417 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_dictionary_to_incar0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_dictionary_to_incar" was: 11726 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_complex_dictionary_0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_complex_dictionary_to_incar" was: 7809 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_incar_directly0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_incar_directly" was: 8115 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_incar_no_parameters0 .Global seed for "test/fio/vasp/test_incar_writer.py:test_write_incar_no_parameters" was: 5982 fio/vasp/test_poscar.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_poscar_no_species0 .Global seed for "test/fio/vasp/test_poscar.py:test_read_poscar_no_species" was: 5892 fio/vasp/test_read_vasp_xml.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_dfpt_dielectric1 .Global seed for "test/fio/vasp/test_read_vasp_xml.py:test_parse_dfpt_dielectric" was: 1623 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_atoms0 .Global seed for "test/fio/vasp/test_read_vasp_xml.py:test_atoms" was: 3761 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_calculation0 .Global seed for "test/fio/vasp/test_read_vasp_xml.py:test_calculation" was: 11564 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_two_calculations0 .Global seed for "test/fio/vasp/test_read_vasp_xml.py:test_two_calculations" was: 7437 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_corrupted_calculation0 .Global seed for "test/fio/vasp/test_read_vasp_xml.py:test_corrupted_calculation" was: 3719 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_parameters0 .Global seed for "test/fio/vasp/test_read_vasp_xml.py:test_vasp_parameters" was: 2835 fio/vasp/test_vasp_out.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_out0 .Global seed for "test/fio/vasp/test_vasp_out.py:test_vasp_out" was: 4348 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_out_kpoints0 .Global seed for "test/fio/vasp/test_vasp_out.py:test_vasp_out_kpoints" was: 9511 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_kpt_value_0_0_98__3_0 .Global seed for "test/fio/vasp/test_vasp_out.py:test_vasp_kpt_value" was: 2516 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_kpt_value_0_1_82__3_0 .Global seed for "test/fio/vasp/test_vasp_out.py:test_vasp_kpt_value" was: 2516 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_kpt_value_0_1_36__4_0 .Global seed for "test/fio/vasp/test_vasp_out.py:test_vasp_kpt_value" was: 2516 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp_out_pbc0 .Global seed for "test/fio/vasp/test_vasp_out.py:test_vasp_out_pbc" was: 5573 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_vasp_multiple_times0 Atoms(symbols='Ni18', pbc=True, cell=[17.93435, 17.93435, 17.93435], calculator=SinglePointDFTCalculator(...)) Atoms(symbols='Ni18', pbc=True, cell=[17.93435, 17.93435, 17.93435], calculator=SinglePointDFTCalculator(...)) .Global seed for "test/fio/vasp/test_vasp_out.py:test_read_vasp_multiple_times" was: 5010 fio/vasp/test_vasp_outcar_parsers.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_convert_stress_stress0_ex0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_convert_stress" was: 127 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_stress_stress1_0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_stress" was: 486 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_stress_stress2_0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_stress" was: 486 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_stress_problematic_stress0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_stress_problematic" was: 508 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cell_parser0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_cell_parser" was: 11504 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_position_and_forces0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_position_and_forces" was: 5611 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_magmom1 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_magmom" was: 1228 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_non_collinear_magmom0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_non_collinear_magmom" was: 1013 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_magmom_wrong_line0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_magmom_wrong_line" was: 11993 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_magmoms0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_magmoms" was: 8633 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_non_collinearmagmoms0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_non_collinearmagmoms" was: 3086 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_energy0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_energy" was: 3390 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_efermi0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_efermi" was: 8518 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_kpoints0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_kpoints" was: 11947 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_kpoints_header_multiple_l0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_kpoints_header_multiple_lines" was: 3776 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_kpoints_header0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_kpoints_header" was: 7728 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_potcar_in_outcar__P0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_parse_potcar_in_outcar" was: 8854 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_potcar_in_outcar__P1 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_parse_potcar_in_outcar" was: 8854 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_potcar_in_outcar__P2 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_parse_potcar_in_outcar" was: 8854 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_potcar_in_outcar__P3 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_parse_potcar_in_outcar" was: 8854 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_potcar_in_outcar__P4 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_parse_potcar_in_outcar" was: 8854 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_potcar_parse_error_0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_parse_potcar_parse_error" was: 9551 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_parse_potcar_parse_error_1 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_parse_potcar_parse_error" was: 9551 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ions_per_species_ions1_0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_ions_per_species" was: 11104 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ions_per_species_ions2_0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_ions_per_species" was: 11104 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_potcar_repeated_entry0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_potcar_repeated_entry" was: 5617 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_default_header_parser_mak0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_default_header_parser_make_parsers" was: 1768 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vasp6_kpoints_reading0 .Global seed for "test/fio/vasp/test_vasp_outcar_parsers.py:test_vasp6_kpoints_reading" was: 1782 fio/vasp/test_vasp_poscar.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_write_roundtrip_True0 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_read_write_roundtrip" was: 11943 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_write_roundtrip_True1 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_read_write_roundtrip" was: 11943 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_write_roundtrip_Fals0 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_read_write_roundtrip" was: 11943 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_write_roundtrip_Fals1 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_read_write_roundtrip" was: 11943 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_vasp5_kwargs0_POSCA0 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_write_vasp5" was: 11185 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_vasp5_kwargs0_CONTC0 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_write_vasp5" was: 11185 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_vasp5_kwargs1_POSCA0 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_write_vasp5" was: 11185 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_write_vasp5_kwargs1_CONTC0 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_write_vasp5" was: 11185 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_negative_scaling_fac0 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_read_negative_scaling_factor" was: 6276 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_read_multiple_scaling_fac0 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_read_multiple_scaling_factors" was: 5584 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_unwrapped_scaled_position0 .Global seed for "test/fio/vasp/test_vasp_poscar.py:test_unwrapped_scaled_positions" was: 5329 forcefields/test_acn.py [[-0.01947952 0.01171301 0. ] [-0.03766809 0.10079281 0. ] [ 0.03943828 0.04307678 0. ] [ 0.01947952 -0.01171301 0. ] [ 0.03766809 -0.10079281 0. ] [-0.03943828 -0.04307678 0. ]] [[ 9.01121785e-10 -8.10346392e-08 0.00000000e+00] [ 7.70121648e-09 -2.48202503e-07 0.00000000e+00] [-4.22865243e-10 -6.09350621e-08 0.00000000e+00] [-9.01121781e-10 8.10345837e-08 0.00000000e+00] [-7.70123035e-09 2.48202503e-07 0.00000000e+00] [ 4.22865236e-10 6.09350066e-08 0.00000000e+00]] .Global seed for "test/forcefields/test_acn.py:test_acn" was: 1809 forcefields/test_aic.py [[ 0.00000000e+00 0.00000000e+00 -8.80870488e-10] [ 0.00000000e+00 0.00000000e+00 -4.51397142e-10]] .Global seed for "test/forcefields/test_aic.py:test_aic" was: 2971 forcefields/test_combine_mm.py [[-6.38378239e-16 0.00000000e+00 0.00000000e+00] [ 1.38777878e-17 0.00000000e+00 -3.46944695e-18] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.66133815e-16 0.00000000e+00 3.46944695e-18] [ 6.93889390e-18 1.73472348e-18 0.00000000e+00] [ 6.93889390e-18 -1.73472348e-18 0.00000000e+00]] [[ 3.33066907e-16 0.00000000e+00 -8.67361738e-19] [-3.46944695e-18 0.00000000e+00 1.30104261e-18] [ 1.38777878e-17 0.00000000e+00 1.30104261e-18] [-3.33066907e-16 0.00000000e+00 -1.73472348e-18] [-1.73472348e-17 0.00000000e+00 0.00000000e+00] [-1.73472348e-17 0.00000000e+00 0.00000000e+00]] TIP3P/TIP4P [[ 1.97537542e-10 0.00000000e+00 0.00000000e+00] [ 5.96086860e-11 0.00000000e+00 3.45333415e-11] [-1.68935685e-10 0.00000000e+00 0.00000000e+00] [-6.50236587e-10 0.00000000e+00 1.20945337e-10] [ 1.94276536e-10 7.22125641e-11 6.10385384e-11] [-8.32792203e-11 -3.49768320e-10 6.10385384e-11]] .Global seed for "test/forcefields/test_combine_mm.py:test_combine_mm" was: 1189 forcefields/test_combine_mm2.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_combine_mm20 combinemm: [0, 1, 2]: Same Geometry as TIP3P combinemm: [3, 4, 5]: Same Geometry as TIP3P combinemm: [6, 7, 8]: Same Geometry as TIP3P combinemm: [9, 10, 11]: Same Geometry as TIP3P combinemm: [0, 1, 2, 3, 4, 5]: Same Geometry as TIP3P combinemm: [0, 1, 2, 3, 4, 5, 6, 7, 8]: Same Geometry as TIP3P combinemm: [6, 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seed for "test/forcefields/test_forceqmmm.py:test_rescaled_calculator" was: 12254 31 N_cell 2 N_MM 31 Size 7.22 Step Time Energy fmax FIRE: 0 18:03:59 1.074467 0.078385 FIRE: 1 18:03:59 1.073756 0.072836 FIRE: 2 18:03:59 1.072530 0.062146 FIRE: 3 18:03:59 1.071126 0.047112 FIRE: 4 18:03:59 1.069919 0.028887 FIRE: 5 18:03:59 1.069212 0.013181 FIRE: 6 18:03:59 1.069125 0.011929 FIRE: 7 18:03:59 1.069117 0.011599 FIRE: 8 18:03:59 1.069104 0.010948 FIRE: 9 18:03:59 1.069085 0.009995 FIRE: 10 18:03:59 1.069063 0.008765 FIRE: 11 18:03:59 1.069040 0.007292 FIRE: 12 18:03:59 1.069019 0.005618 FIRE: 13 18:03:59 1.069001 0.004117 FIRE: 14 18:03:59 1.068988 0.002486 FIRE: 15 18:03:59 1.068983 0.000716 R_QM 3 N_QM 12 R_QM + buffer: 13.75 N_QM_buffer 31 N_total: 31 Step Time Energy fmax FIRE: 0 18:03:59 0.000000 0.078385 FIRE: 1 18:03:59 0.000000 0.072730 FIRE: 2 18:03:59 0.000000 0.061816 FIRE: 3 18:03:59 0.000000 0.046414 FIRE: 4 18:03:59 0.000000 0.027621 FIRE: 5 18:03:59 0.000000 0.006799 FIRE: 6 18:03:59 0.000000 0.014315 FIRE: 7 18:03:59 0.000000 0.014040 FIRE: 8 18:03:59 0.000000 0.013494 FIRE: 9 18:03:59 0.000000 0.012689 FIRE: 10 18:03:59 0.000000 0.011639 FIRE: 11 18:03:59 0.000000 0.010364 FIRE: 12 18:03:59 0.000000 0.008889 FIRE: 13 18:03:59 0.000000 0.007241 FIRE: 14 18:03:59 0.000000 0.005257 FIRE: 15 18:03:59 0.000000 0.002923 FIRE: 16 18:03:59 0.000000 0.001268 FIRE: 17 18:03:59 0.000000 0.002536 FIRE: 18 18:03:59 0.000000 0.002513 FIRE: 19 18:03:59 0.000000 0.002468 FIRE: 20 18:03:59 0.000000 0.002401 FIRE: 21 18:03:59 0.000000 0.002312 FIRE: 22 18:03:59 0.000000 0.002203 FIRE: 23 18:04:00 0.000000 0.002074 FIRE: 24 18:04:00 0.000000 0.001927 FIRE: 25 18:04:00 0.000000 0.001746 FIRE: 26 18:04:00 0.000000 0.001525 FIRE: 27 18:04:00 0.000000 0.001260 FIRE: 28 18:04:00 0.000000 0.000949 R_QM 7 N_QM 31 R_QM + buffer: 17.75 N_QM_buffer 31 N_total: 31 Step Time Energy fmax FIRE: 0 18:04:00 0.000000 0.078385 FIRE: 1 18:04:00 0.000000 0.072836 FIRE: 2 18:04:00 0.000000 0.062146 FIRE: 3 18:04:00 0.000000 0.047112 FIRE: 4 18:04:00 0.000000 0.028887 FIRE: 5 18:04:00 0.000000 0.013181 FIRE: 6 18:04:00 0.000000 0.011929 FIRE: 7 18:04:00 0.000000 0.011599 FIRE: 8 18:04:00 0.000000 0.010948 FIRE: 9 18:04:00 0.000000 0.009995 FIRE: 10 18:04:00 0.000000 0.008765 FIRE: 11 18:04:00 0.000000 0.007292 FIRE: 12 18:04:00 0.000000 0.005618 FIRE: 13 18:04:00 0.000000 0.004117 FIRE: 14 18:04:00 0.000000 0.002486 FIRE: 15 18:04:00 0.000000 0.000716 du_local [0.01593325257442536, 1.2681128128822693e-14] du_global [0.03523765986207056, 1.868477044136659e-14] .Global seed for "test/forcefields/test_forceqmmm.py:test_forceqmmm" was: 2923 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_export_xyz0 .Global seed for "test/forcefields/test_forceqmmm.py:test_export_xyz" was: 3536 .Global seed for "test/forcefields/test_forceqmmm.py:test_set_masks_from_region" was: 1496 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_import_xyz0 .Global seed for "test/forcefields/test_forceqmmm.py:test_import_xyz" was: 890 forcefields/test_qmmm.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_qmmm0 tip3p: 0.269 0.284 2.748 24.1 tip3p-tip3p+tip3p: 0.269 0.284 2.748 24.1 tip3p-tip3p+tip3p: 0.269 0.284 2.748 24.1 tip3p+LJ+tip3p: 0.269 0.284 2.748 24.1 tip3p+LJ+tip3p: 0.269 0.284 2.748 24.1 tip3p+LJ+tip3p: 0.269 0.284 2.748 24.1 tip3p+LJ-general+tip3p: 0.269 0.284 2.748 24.1 tip3p+LJ-general+tip3p: 0.269 0.284 2.748 24.1 tip3p+LJ-general+tip3p: 0.269 0.284 2.748 24.1 reference: 9.999 0.282 2.740 27.0 .Global seed for "test/forcefields/test_qmmm.py:test_qmmm" was: 7117 forcefields/test_qmmm_acn.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_qmmm_acn0 acn: 0.200 3.591 82.0 acn-acn+acn: 0.200 3.591 82.0 acn-acn+acn: 0.200 3.591 82.0 acn+LJ-general+acn: 0.200 3.591 82.0 acn+LJ-general+acn: 0.200 3.591 82.0 acn+LJ-general+acn: 0.200 3.591 82.0 reference: 0.212 3.368 79.1 .Global seed for "test/forcefields/test_qmmm_acn.py:test_qmmm_acn" was: 1356 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"test/gui/test_run.py:test_clipboard_paste_invalid" was: 7013 sGlobal seed for "test/gui/test_run.py:test_clipboard_paste_invalid" was: 7013 sGlobal seed for "test/gui/test_run.py:test_clipboard_paste_invalid" was: 7013 sGlobal seed for "test/gui/test_run.py:test_callbacks" was: 4884 lammpsdata/test_lammpsdata_read.py .Global seed for "test/lammpsdata/test_lammpsdata_read.py:test_lammpsdata_read" was: 10439 lammpsdata/test_lammpsdata_write.py .Global seed for "test/lammpsdata/test_lammpsdata_write.py:test_lammpsdata_write" was: 12265 lammpsdata/test_read_connectivity.py .Global seed for "test/lammpsdata/test_read_connectivity.py:test_positions" was: 7143 .Global seed for "test/lammpsdata/test_read_connectivity.py:test_positions" was: 7143 .Global seed for "test/lammpsdata/test_read_connectivity.py:test_cell" was: 2483 .Global seed for "test/lammpsdata/test_read_connectivity.py:test_cell" was: 2483 .Global seed for "test/lammpsdata/test_read_connectivity.py:test_connectivity" was: 7708 .Global seed for "test/lammpsdata/test_read_connectivity.py:test_connectivity" was: 7708 lammpsdata/test_write_and_read.py .Global seed for "test/lammpsdata/test_write_and_read.py:test_bcc" was: 2221 .Global seed for "test/lammpsdata/test_write_and_read.py:test_bcc" was: 2221 .Global seed for "test/lammpsdata/test_write_and_read.py:test_bcc" was: 2221 .Global seed for "test/lammpsdata/test_write_and_read.py:test_bcc" was: 2221 .Global seed for "test/lammpsdata/test_write_and_read.py:test_fcc" was: 10922 .Global seed for "test/lammpsdata/test_write_and_read.py:test_fcc" was: 10922 .Global seed for "test/lammpsdata/test_write_and_read.py:test_fcc" was: 10922 .Global seed for "test/lammpsdata/test_write_and_read.py:test_fcc" was: 10922 .Global seed for "test/lammpsdata/test_write_and_read.py:test_rocksalt" was: 8496 .Global seed for "test/lammpsdata/test_write_and_read.py:test_rocksalt" was: 8496 .Global seed for "test/lammpsdata/test_write_and_read.py:test_rocksalt" was: 8496 .Global seed for "test/lammpsdata/test_write_and_read.py:test_rocksalt" was: 8496 .Global seed for "test/lammpsdata/test_write_and_read.py:test_fluorite" was: 7005 .Global seed for "test/lammpsdata/test_write_and_read.py:test_fluorite" was: 7005 .Global seed for "test/lammpsdata/test_write_and_read.py:test_fluorite" was: 7005 .Global seed for "test/lammpsdata/test_write_and_read.py:test_fluorite" was: 7005 .Global seed for "test/lammpsdata/test_write_and_read.py:test_hcp" was: 9276 .Global seed for "test/lammpsdata/test_write_and_read.py:test_hcp" was: 9276 .Global seed for "test/lammpsdata/test_write_and_read.py:test_hcp" was: 9276 .Global seed for "test/lammpsdata/test_write_and_read.py:test_hcp" was: 9276 .Global seed for "test/lammpsdata/test_write_and_read.py:test_atom_style" was: 8411 .Global seed for "test/lammpsdata/test_write_and_read.py:test_atom_style" was: 8411 .Global seed for "test/lammpsdata/test_write_and_read.py:test_atom_style" was: 8411 .Global seed for "test/lammpsdata/test_write_and_read.py:test_image_flags" was: 7601 .Global seed for "test/lammpsdata/test_write_and_read.py:test_image_flags" was: 7601 .Global seed for "test/lammpsdata/test_write_and_read.py:test_image_flags" was: 7601 .Global seed for "test/lammpsdata/test_write_and_read.py:test_image_flags" was: 7601 .Global seed for "test/lammpsdata/test_write_and_read.py:test_image_flags" was: 7601 .Global seed for "test/lammpsdata/test_write_and_read.py:test_image_flags" was: 7601 .Global seed for "test/lammpsdata/test_write_and_read.py:test_bonds" was: 4942 md/test_CO2linear_Au111_langevin.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_CO2linear_Au111_langevin0 .Global seed for "test/md/test_CO2linear_Au111_langevin.py:test_CO2linear_Au111_langevin" was: 3420 md/test_ce_curvature.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_curvature10 Target Radius (1/curvature) 2.500000 Ang Radius (1/curvature) 2.498397 Ang Radius (1/curvature) 2.498380 Ang Radius (1/curvature) 2.498380 Ang Radius (1/curvature) 2.498380 Ang Radius (1/curvature) 2.498380 Ang .Global seed for "test/md/test_ce_curvature.py:test_curvature1" was: 2533 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_curvature20 Target Radius (1/curvature) 1.767767 Ang Radius (1/curvature) 1.766633 Ang Radius (1/curvature) 1.766622 Ang Radius (1/curvature) 1.766622 Ang Radius (1/curvature) 1.766622 Ang Radius (1/curvature) 1.766622 Ang .Global seed for "test/md/test_ce_curvature.py:test_curvature2" was: 6345 md/test_ce_logging.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_logging0 .Global seed for "test/md/test_ce_logging.py:test_logging" was: 4938 md/test_ce_potentiostat.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_potentiostat0 Energy Above Ground State: 0.1764 eV/atom Potentiostat Error -0.0027 eV/atom Potentiostat Error -0.0008 eV/atom Potentiostat Error -0.0029 eV/atom Potentiostat Error -0.0006 eV/atom Potentiostat Error -0.0008 eV/atom .Global seed for "test/md/test_ce_potentiostat.py:test_potentiostat" was: 1101 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_potentiostat_no_fs0 Potentiostat Error 0.0021 eV/atom Potentiostat Error 0.0030 eV/atom Potentiostat Error 0.0029 eV/atom Potentiostat Error 0.0028 eV/atom Potentiostat Error 0.0028 eV/atom .Global seed for "test/md/test_ce_potentiostat.py:test_potentiostat_no_fs" was: 9593 md/test_fixrotation.py s md/test_idealgas.py Temperature: 999.4926729965198 K pV = 86.12958532839237 NkT = 86.12958532839234 pV = 86.12958532839237 NkT = 86.12958532839234 pV = 86.12958532839237 NkT = 86.12958532839234 pV = 86.12958532839237 NkT = 86.12958532839234 pV = 86.12958532839237 NkT = 86.12958532839234 .Global seed for "test/md/test_idealgas.py:test_idealgas" was: 9422 md/test_langevin_asapcompat.py .Global seed for "test/md/test_langevin_asapcompat.py:test_langevin_asapcompat" was: 1808 md/test_langevin_com.py initial momenta [-3.33066907e-16 -1.44328993e-15 -3.10862447e-15] initial forces [ 2.84217094e-14 -7.10542736e-15 -4.61852778e-14] momenta [1.60437774e-10 7.93632937e-11 4.02045730e-10] forces [1.06581410e-14 6.03961325e-14 3.01980663e-14] .Global seed for "test/md/test_langevin_com.py:test_langevin_com" was: 7973 md/test_langevin_switching.py .Global seed for "test/md/test_langevin_switching.py:test_langevin_switching" was: 5418 md/test_maxwellboltzmann.py Number of atoms: 500000 Temperature 0.09983830118346944 (should be 0.1) .Global seed for "test/md/test_maxwellboltzmann.py:test_maxwellboltzmann" was: 10166 md/test_md.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_md0 0.020850809458433872 0.1192818760721087 0.020871985261672776 0.11928187755058556 0.020935488494835397 0.11928188198471178 0.021041246651412493 0.11928188937039935 0.021189138965089782 0.11928189970091371 0.02137899652644215 0.11928191296678516 0.021610602446584082 0.11928192915576541 0.021883692068060512 0.11928194825291893 0.022197953222828914 0.11928197024045376 0.02255302653817104 0.11928199509783713 0.02294850579034602 0.11928202280166952 0.023383938306734464 0.11928205332569017 0.023858825416711582 0.11928208664074214 0.024372622951656098 0.11928212271466493 0.024924741794835725 0.11928216151239651 0.025514548481174515 0.11928220299581627 0.026141365847749398 0.11928224712369688 0.02680447373547068 0.11928229385174156 0.027503109742205822 0.11928234313249847 0.028236470027980687 0.11928239491533847 0.029003710172590402 0.11928244914640876 .Global seed for "test/md/test_md.py:test_md" was: 8530 .Global seed for "test/md/test_md.py:test_run_twice" was: 2454 md/test_md_logger.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_optimizer_FIRE_0 .Global seed for "test/md/test_md_logger.py:test_optimizer" was: 2342 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_optimizer_BFGS_0 .Global seed for "test/md/test_md_logger.py:test_optimizer" was: 2342 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_md_cls_and_kwargs0_0 .Global seed for "test/md/test_md_logger.py:test_md" was: 6528 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_md_cls_and_kwargs1_0 .Global seed for "test/md/test_md_logger.py:test_md" was: 6528 md/test_md_logger_interval.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_optimization_log_and_traj0 Testing Number of lines in log file: 11 Number of frames in trajectory: 10 .Global seed for "test/md/test_md_logger_interval.py:test_optimization_log_and_trajectory_length" was: 11084 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_optimization_log_and_traj1 Testing Number of lines in log file: 6 Number of frames in trajectory: 5 .Global seed for "test/md/test_md_logger_interval.py:test_optimization_log_and_trajectory_length" was: 11084 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_md_log_and_trajectory_len0 Testing Number of lines in log file: 12 Number of frames in trajectory: 11 .Global seed for "test/md/test_md_logger_interval.py:test_md_log_and_trajectory_length" was: 10494 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_md_log_and_trajectory_len1 Testing Number of lines in log file: 7 Number of frames in trajectory: 6 .Global seed for "test/md/test_md_logger_interval.py:test_md_log_and_trajectory_length" was: 10494 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_md_log_and_trajectory_len2 Testing Number of lines in log file: 12 Number of frames in trajectory: 11 .Global seed for "test/md/test_md_logger_interval.py:test_md_log_and_trajectory_length" was: 10494 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_md_log_and_trajectory_len3 Testing Number of lines in log file: 7 Number of frames in trajectory: 6 .Global seed for "test/md/test_md_logger_interval.py:test_md_log_and_trajectory_length" was: 10494 md/test_nvt_npt.py sss md/test_phonon_md_init.py s md/test_velocity_distribution.py .Global seed for "test/md/test_velocity_distribution.py:test_stationary" was: 10404 .Global seed for "test/md/test_velocity_distribution.py:test_stationary_propagate" was: 4351 .Global seed for "test/md/test_velocity_distribution.py:test_zero_rotation" was: 159 md/test_verlet_thermostats_asap.py s neb/test_COCu111.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_COCu1110 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:17 2.863208 0.1156 BFGSLineSearch: 1[ 2] 18:04:17 2.857243 0.0038 2.052315697087528 -2.0523156970875296 2.0523156970875296 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:17 3.160652 3.0966 BFGSLineSearch: 1[ 1] 18:04:17 2.847655 0.9458 BFGSLineSearch: 2[ 2] 18:04:17 2.748030 0.2746 BFGSLineSearch: 3[ 3] 18:04:17 2.736343 0.0914 BFGSLineSearch: 4[ 4] 18:04:17 2.733960 0.0664 BFGSLineSearch: 5[ 5] 18:04:17 2.733130 0.0347 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:17 2.849879 0.7967 BFGSLineSearch: 1[ 1] 18:04:17 2.784380 0.4619 BFGSLineSearch: 2[ 2] 18:04:17 2.755185 0.2113 BFGSLineSearch: 3[ 4] 18:04:17 2.744543 0.1404 BFGSLineSearch: 4[ 5] 18:04:17 2.740011 0.0842 BFGSLineSearch: 5[ 6] 18:04:17 2.737246 0.0633 BFGSLineSearch: 6[ 7] 18:04:17 2.736108 0.0371 [1.27279221 0.78505659 1.63323901] 2.733129863767796 [1.61266146 0.99061032 1.64420544] 2.7832089987393207 [1.9535841 1.17688499 1.64961274] 2.827595522548028 [2.27715402 1.33434644 1.64330453] 2.786592912842919 [2.58942558 1.49443748 1.63150671] 2.736107860732469 Step Time Energy fmax BFGS: 0 18:04:17 2.827596 0.558732 BFGS: 1 18:04:17 2.816567 0.422399 BFGS: 2 18:04:17 2.801912 0.140628 BFGS: 3 18:04:17 2.800882 0.159236 BFGS: 4 18:04:17 2.797129 0.162167 BFGS: 5 18:04:17 2.795089 0.115157 BFGS: 6 18:04:17 2.794057 0.103821 BFGS: 7 18:04:17 2.793502 0.104998 BFGS: 8 18:04:17 2.792604 0.097571 [1.27279221 0.78505659 1.63323901] 2.733129863767796 [1.64932744 1.02830391 1.65975999] 2.7642255368144646 [2.0018163 1.21766499 1.67455452] 2.7926036900871143 [2.31055714 1.36409775 1.65659033] 2.769792356302854 [2.58942558 1.49443748 1.63150671] 2.736107860732469 type optimization optimizer BFGS maxstep 0.04 alpha 70.0 max_steps 0 interval 1 3.23.0 .Global seed for "test/neb/test_COCu111.py:test_COCu111" was: 556 neb/test_COCu111_2.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_COCu111_20 Step Time Energy fmax BFGS: 0 18:04:17 2.808888 0.077473 BFGS: 1 18:04:17 2.808490 0.070575 BFGS: 2 18:04:17 2.807016 0.039726 Step Time Energy fmax BFGS: 0 18:04:17 3.144034 3.260862 BFGS: 1 18:04:17 2.920974 2.064995 BFGS: 2 18:04:17 2.757101 0.702733 BFGS: 3 18:04:17 2.730038 0.439693 BFGS: 4 18:04:17 2.714941 0.385648 BFGS: 5 18:04:17 2.702060 0.305828 BFGS: 6 18:04:17 2.693236 0.197296 BFGS: 7 18:04:17 2.688983 0.132181 BFGS: 8 18:04:17 2.686799 0.105260 BFGS: 9 18:04:17 2.685342 0.103780 BFGS: 10 18:04:17 2.683570 0.076753 BFGS: 11 18:04:17 2.682427 0.054233 BFGS: 12 18:04:17 2.682012 0.044916 Step Time Energy fmax BFGS: 0 18:04:17 2.801222 0.819260 BFGS: 1 18:04:17 2.787870 0.772946 BFGS: 2 18:04:17 2.724240 0.393220 BFGS: 3 18:04:17 2.717507 0.264133 BFGS: 4 18:04:17 2.710423 0.266375 BFGS: 5 18:04:17 2.699524 0.185841 BFGS: 6 18:04:17 2.696739 0.174236 BFGS: 7 18:04:17 2.694793 0.174722 BFGS: 8 18:04:17 2.692594 0.138420 BFGS: 9 18:04:17 2.690698 0.085133 Step Time Energy fmax BFGS: 0 18:04:17 2.824686 1.134043 BFGS: 1 18:04:17 2.787071 0.814497 BFGS: 2 18:04:17 2.746357 0.188307 BFGS: 3 18:04:17 2.743757 0.158623 BFGS: 4 18:04:17 2.740252 0.174902 BFGS: 5 18:04:17 2.737251 0.153714 BFGS: 6 18:04:17 2.735611 0.124265 BFGS: 7 18:04:17 2.734940 0.090454 Step Time Energy fmax BFGS: 0 18:04:17 2.824686 1.134043 BFGS: 1 18:04:17 2.787071 0.814497 BFGS: 2 18:04:18 2.746357 0.188307 BFGS: 3 18:04:18 2.743757 0.158623 BFGS: 4 18:04:18 2.740252 0.174902 BFGS: 5 18:04:18 2.737251 0.153714 BFGS: 6 18:04:18 2.735611 0.124265 BFGS: 7 18:04:18 2.734940 0.090454 Step Time Energy fmax BFGS: 0 18:04:18 2.734940 0.090454 .Global seed for "test/neb/test_COCu111_2.py:test_COCu111_2" was: 6907 neb/test_autoneb.py sTestdir: /tmp/pytest-of-mockbuild/pytest-0/test_Au2Ag0 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:18 7.500846 17.0739 BFGSLineSearch: 1[ 1] 18:04:18 5.599805 3.6678 BFGSLineSearch: 2[ 2] 18:04:18 5.459765 1.5347 BFGSLineSearch: 3[ 3] 18:04:18 5.424592 0.2893 BFGSLineSearch: 4[ 4] 18:04:18 5.423137 0.0308 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:18 8.548002 15.7932 BFGSLineSearch: 1[ 1] 18:04:18 6.652056 4.5116 BFGSLineSearch: 2[ 2] 18:04:18 6.401601 1.8888 BFGSLineSearch: 3[ 3] 18:04:18 6.335529 0.4626 BFGSLineSearch: 4[ 4] 18:04:18 6.330600 0.0703 BFGSLineSearch: 5[ 5] 18:04:18 6.330477 0.0033 The NEB initially has 3 images (including the end-points) Start of evaluation of the initial images Finished initialisation phase. ****Now adding another image until n_max is reached (3/5)**** Adding image between 0 and 1. New image point is selected on the basis of the biggest spring length! Now starting iteration 1 on [0, 1, 2] ****Now adding another image until n_max is reached (4/5)**** Adding image between 2 and 3. New image point is selected on the basis of the biggest spring length! Now starting iteration 2 on [2, 3, 4] n_max images has been reached ****Now doing the CI-NEB calculation**** Now starting iteration 3 on [1, 2, 3] .Global seed for "test/neb/test_autoneb.py:test_Au2Ag" was: 3146 neb/test_dynamic_neb.py Step Time Energy fmax BFGS: 0 18:04:18 5.430131 8.226358 BFGS: 1 18:04:18 4.129061 3.499373 BFGS: 2 18:04:18 3.793917 1.301403 BFGS: 3 18:04:18 3.728890 0.452621 BFGS: 4 18:04:18 3.705676 0.430556 BFGS: 5 18:04:18 3.685268 0.446915 BFGS: 6 18:04:18 3.668557 0.344173 BFGS: 7 18:04:18 3.656050 0.217417 BFGS: 8 18:04:18 3.649260 0.197199 BFGS: 9 18:04:18 3.644477 0.248657 BFGS: 10 18:04:18 3.640056 0.201059 BFGS: 11 18:04:18 3.637888 0.113985 BFGS: 12 18:04:18 3.636490 0.106907 BFGS: 13 18:04:18 3.635123 0.104595 BFGS: 14 18:04:18 3.634156 0.069438 BFGS: 15 18:04:18 3.633755 0.045358 BFGS: 16 18:04:18 3.633621 0.040348 BFGS: 17 18:04:18 3.633527 0.027379 Step Time Energy fmax BFGS: 0 18:04:18 3.647561 0.332896 BFGS: 1 18:04:18 3.644896 0.232146 BFGS: 2 18:04:18 3.642212 0.090379 BFGS: 3 18:04:18 3.641914 0.092500 BFGS: 4 18:04:18 3.640788 0.108465 BFGS: 5 18:04:18 3.640091 0.097703 BFGS: 6 18:04:18 3.639418 0.069443 BFGS: 7 18:04:18 3.638811 0.075003 BFGS: 8 18:04:18 3.638061 0.084100 BFGS: 9 18:04:18 3.637388 0.078000 BFGS: 10 18:04:18 3.636867 0.061361 BFGS: 11 18:04:18 3.636434 0.058159 BFGS: 12 18:04:18 3.635914 0.076590 BFGS: 13 18:04:18 3.635385 0.072095 BFGS: 14 18:04:18 3.634989 0.049298 BFGS: 15 18:04:18 3.634735 0.039468 BFGS: 16 18:04:18 3.634564 0.030292 BFGS: 17 18:04:18 3.634413 0.037596 BFGS: 18 18:04:18 3.634225 0.039701 BFGS: 19 18:04:18 3.634071 0.026693 Step Time Energy fmax BFGS: 0 18:04:18 6.026625 16.098570 BFGS: 1 18:04:18 3.963569 2.583570 BFGS: 2 18:04:18 3.877509 1.339768 BFGS: 3 18:04:18 3.836613 0.692830 BFGS: 4 18:04:18 3.826481 0.701404 BFGS: 5 18:04:18 3.812764 0.402888 BFGS: 6 18:04:18 3.805637 0.220666 BFGS: 7 18:04:18 3.800736 0.204558 BFGS: 8 18:04:18 3.796921 0.254249 BFGS: 9 18:04:18 3.793902 0.188319 BFGS: 10 18:04:18 3.792502 0.097863 BFGS: 11 18:04:18 3.791881 0.076493 BFGS: 12 18:04:18 3.791244 0.106637 BFGS: 13 18:04:18 3.790531 0.086397 BFGS: 14 18:04:18 3.790102 0.081812 BFGS: 15 18:04:19 3.789948 0.041936 BFGS: 16 18:04:19 3.789819 0.045684 BFGS: 17 18:04:19 3.789656 0.054138 BFGS: 18 18:04:19 3.789524 0.068009 BFGS: 19 18:04:19 3.789472 0.052632 BFGS: 20 18:04:19 3.789448 0.044241 BFGS: 21 18:04:19 3.789392 0.043769 BFGS: 22 18:04:19 3.789350 0.055703 BFGS: 23 18:04:19 3.789391 0.049441 BFGS: 24 18:04:19 3.789458 0.038027 BFGS: 25 18:04:19 3.789474 0.030396 BFGS: 26 18:04:19 3.789443 0.049752 BFGS: 27 18:04:19 3.789425 0.068301 BFGS: 28 18:04:19 3.789513 0.064221 BFGS: 29 18:04:19 3.789673 0.046720 BFGS: 30 18:04:19 3.789751 0.030527 BFGS: 31 18:04:19 3.789744 0.037940 BFGS: 32 18:04:19 3.789717 0.050115 BFGS: 33 18:04:19 3.789714 0.059198 BFGS: 34 18:04:19 3.789718 0.051457 BFGS: 35 18:04:19 3.789664 0.036604 BFGS: 36 18:04:19 3.789569 0.033839 BFGS: 37 18:04:19 3.789475 0.050770 BFGS: 38 18:04:19 3.789398 0.058515 BFGS: 39 18:04:19 3.789324 0.039623 BFGS: 40 18:04:20 3.789250 0.026256 Step Time Energy fmax BFGS: 0 18:04:20 6.026625 16.098570 BFGS: 1 18:04:20 3.963569 2.583570 BFGS: 2 18:04:20 3.877509 1.339768 BFGS: 3 18:04:20 3.836613 0.692830 BFGS: 4 18:04:20 3.826481 0.701404 BFGS: 5 18:04:20 3.812764 0.402888 BFGS: 6 18:04:20 3.805637 0.220666 BFGS: 7 18:04:20 3.800736 0.204558 BFGS: 8 18:04:20 3.796921 0.254249 BFGS: 9 18:04:20 3.793902 0.188319 BFGS: 10 18:04:20 3.792502 0.097863 BFGS: 11 18:04:20 3.791881 0.076493 BFGS: 12 18:04:20 3.791244 0.106637 BFGS: 13 18:04:20 3.790531 0.086397 BFGS: 14 18:04:20 3.790102 0.081812 BFGS: 15 18:04:21 3.789937 0.042903 BFGS: 16 18:04:21 3.789781 0.036401 BFGS: 17 18:04:21 3.789680 0.021867 Step Time Energy fmax BFGS: 0 18:04:21 6.026625 16.098570 BFGS: 1 18:04:21 3.963569 2.583570 BFGS: 2 18:04:21 3.877509 1.339768 BFGS: 3 18:04:21 3.836613 0.692830 BFGS: 4 18:04:21 3.826527 0.689648 BFGS: 5 18:04:21 3.811958 0.372795 BFGS: 6 18:04:21 3.805668 0.223175 BFGS: 7 18:04:21 3.801007 0.196374 BFGS: 8 18:04:21 3.795769 0.253390 BFGS: 9 18:04:21 3.793856 0.184892 BFGS: 10 18:04:21 3.792474 0.067715 BFGS: 11 18:04:21 3.791858 0.056460 BFGS: 12 18:04:21 3.790997 0.106243 BFGS: 13 18:04:21 3.790519 0.090121 BFGS: 14 18:04:22 3.790091 0.040442 BFGS: 15 18:04:22 3.789901 0.030831 BFGS: 16 18:04:22 3.789734 0.043565 BFGS: 17 18:04:22 3.789605 0.033450 BFGS: 18 18:04:22 3.789505 0.019797 # Force calls with default NEB: 287 # Force calls with dynamic NEB: 115 # Force calls with dynamic and scaled NEB: 62 .Global seed for "test/neb/test_dynamic_neb.py:test_dynamic_neb" was: 10057 neb/test_idpp.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_idpp0 1.764885904058673 0.8824429520293364 1.7420634094654206 .Global seed for "test/neb/test_idpp.py:test_idpp" was: 2842 neb/test_interpolate_images.py .Global seed for "test/neb/test_interpolate_images.py:test_interpolate_images_default" was: 4898 .Global seed for "test/neb/test_interpolate_images.py:test_interpolate_images_fixed" was: 4801 .Global seed for "test/neb/test_interpolate_images.py:test_interpolate_images_scaled_coord" was: 6368 .Global seed for "test/neb/test_interpolate_images.py:test_interpolate_images_cell" was: 1458 .Global seed for "test/neb/test_interpolate_images.py:test_interpolate_images_cell_default_interpolate_cell_scaled_coord" was: 143 neb/test_neb_tr.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_neb_tr0 Step Time Energy fmax FIRE: 0 18:04:22 -4.354267 4.471720 FIRE: 1 18:04:22 -4.355388 4.439198 FIRE: 2 18:04:22 -4.357597 4.374761 FIRE: 3 18:04:22 -4.360834 4.279602 FIRE: 4 18:04:22 -4.365011 4.155459 FIRE: 5 18:04:22 -4.370014 4.004550 FIRE: 6 18:04:22 -4.375714 3.829496 FIRE: 7 18:04:22 -4.381964 3.633228 FIRE: 8 18:04:22 -4.389333 3.395242 FIRE: 9 18:04:22 -4.397784 3.111973 FIRE: 10 18:04:22 -4.407167 2.781386 FIRE: 11 18:04:22 -4.417186 2.403753 FIRE: 12 18:04:22 -4.427364 1.982436 FIRE: 13 18:04:22 -4.437038 1.524557 FIRE: 14 18:04:22 -4.445371 1.041425 FIRE: 15 18:04:22 -4.451424 0.549008 FIRE: 16 18:04:22 -4.454282 0.236016 FIRE: 17 18:04:22 -4.453395 0.378232 FIRE: 18 18:04:22 -4.453407 0.376295 FIRE: 19 18:04:22 -4.453432 0.372429 FIRE: 20 18:04:22 -4.453468 0.366645 Step Time Energy fmax FIRE: 0 18:04:22 -4.453468 0.376194 FIRE: 1 18:04:22 -4.453474 0.375093 FIRE: 2 18:04:22 -4.453487 0.372893 FIRE: 3 18:04:22 -4.453505 0.369599 FIRE: 4 18:04:22 -4.453530 0.365221 FIRE: 5 18:04:22 -4.453560 0.359770 FIRE: 6 18:04:22 -4.453595 0.353259 FIRE: 7 18:04:22 -4.453635 0.345706 FIRE: 8 18:04:22 -4.453684 0.336163 FIRE: 9 18:04:22 -4.453743 0.324212 FIRE: 10 18:04:22 -4.453811 0.309371 FIRE: 11 18:04:22 -4.453890 0.291100 FIRE: 12 18:04:22 -4.453977 0.268823 FIRE: 13 18:04:22 -4.454070 0.241980 FIRE: 14 18:04:22 -4.454161 0.210169 FIRE: 15 18:04:22 -4.454241 0.173518 FIRE: 16 18:04:22 -4.454296 0.133806 FIRE: 17 18:04:22 -4.454305 0.098332 FIRE: 18 18:04:22 -4.454248 0.087812 FIRE: 19 18:04:22 -4.454115 0.114675 FIRE: 20 18:04:22 -4.453918 0.156768 FIRE: 21 18:04:22 -4.453919 0.155670 FIRE: 22 18:04:22 -4.453919 0.153494 FIRE: 23 18:04:22 -4.453919 0.150289 FIRE: 24 18:04:22 -4.453919 0.146124 FIRE: 25 18:04:22 -4.453919 0.141096 FIRE: 26 18:04:22 -4.453917 0.135331 FIRE: 27 18:04:22 -4.453913 0.128985 FIRE: 28 18:04:22 -4.453907 0.121516 FIRE: 29 18:04:22 -4.453895 0.113064 FIRE: 30 18:04:22 -4.453877 0.104034 FIRE: 31 18:04:22 -4.453849 0.095254 FIRE: 32 18:04:22 -4.453806 0.088072 FIRE: 33 18:04:22 -4.453746 0.084127 FIRE: 34 18:04:22 -4.453665 0.084394 FIRE: 35 18:04:22 -4.453562 0.088195 FIRE: 36 18:04:22 -4.453437 0.092972 FIRE: 37 18:04:22 -4.453293 0.095745 FIRE: 38 18:04:22 -4.453130 0.094120 FIRE: 39 18:04:22 -4.452944 0.087360 FIRE: 40 18:04:22 -4.452727 0.078120 FIRE: 41 18:04:22 -4.452462 0.073677 FIRE: 42 18:04:22 -4.452143 0.078387 FIRE: 43 18:04:22 -4.451776 0.083306 FIRE: 44 18:04:22 -4.451375 0.076899 FIRE: 45 18:04:22 -4.450934 0.061722 FIRE: 46 18:04:22 -4.450430 0.060955 FIRE: 47 18:04:22 -4.449891 0.063206 FIRE: 48 18:04:22 -4.449356 0.043997 FIRE: 49 18:04:22 -4.448817 0.048606 FIRE: 50 18:04:22 -4.448348 0.033364 FIRE: 51 18:04:22 -4.447969 0.045226 FIRE: 52 18:04:22 -4.447776 0.043438 FIRE: 53 18:04:22 -4.447768 0.050968 FIRE: 54 18:04:22 -4.447961 0.064330 FIRE: 55 18:04:22 -4.448264 0.094614 FIRE: 56 18:04:22 -4.448656 0.113787 FIRE: 57 18:04:22 -4.449066 0.170153 FIRE: 58 18:04:22 -4.449501 0.227901 FIRE: 59 18:04:22 -4.449947 0.310335 FIRE: 60 18:04:22 -4.450484 0.406749 FIRE: 61 18:04:22 -4.451218 0.529519 FIRE: 62 18:04:22 -4.452282 0.636329 FIRE: 63 18:04:22 -4.453621 0.681666 FIRE: 64 18:04:22 -4.455351 0.668166 FIRE: 65 18:04:23 -4.457699 0.587990 FIRE: 66 18:04:23 -4.461184 0.533829 FIRE: 67 18:04:23 -4.467103 0.739692 FIRE: 68 18:04:23 -4.467843 0.705730 FIRE: 69 18:04:23 -4.469401 0.710295 FIRE: 70 18:04:23 -4.471949 0.650975 FIRE: 71 18:04:23 -4.475712 0.464399 FIRE: 72 18:04:23 -4.481095 0.396757 FIRE: 73 18:04:23 -4.488926 0.448270 FIRE: 74 18:04:23 -4.499873 0.516236 FIRE: 75 18:04:23 -4.516519 0.612835 FIRE: 76 18:04:23 -4.542668 0.746118 FIRE: 77 18:04:23 -4.585266 0.934572 FIRE: 78 18:04:23 -4.657704 1.204825 FIRE: 79 18:04:23 -4.765121 1.480576 FIRE: 80 18:04:23 -4.888079 1.518363 FIRE: 81 18:04:23 -4.999388 0.961490 FIRE: 82 18:04:23 -5.027194 1.492311 FIRE: 83 18:04:23 -5.036768 0.764773 FIRE: 84 18:04:23 -5.039908 0.228732 FIRE: 85 18:04:23 -5.040010 0.211049 FIRE: 86 18:04:23 -5.040176 0.177168 FIRE: 87 18:04:23 -5.040345 0.130049 FIRE: 88 18:04:23 -5.040456 0.074206 FIRE: 89 18:04:23 -5.040480 0.072639 FIRE: 90 18:04:23 -5.040444 0.118257 FIRE: 91 18:04:23 -5.040449 0.115348 FIRE: 92 18:04:23 -5.040458 0.109611 FIRE: 93 18:04:23 -5.040470 0.101209 FIRE: 94 18:04:23 -5.040484 0.090382 FIRE: 95 18:04:23 -5.040498 0.077443 FIRE: 96 18:04:23 -5.040512 0.062775 FIRE: 97 18:04:23 -5.040524 0.046834 FIRE: 98 18:04:23 -5.040533 0.028406 FIRE: 99 18:04:23 -5.040537 0.017743 FIRE: 100 18:04:23 -5.040537 0.025299 FIRE: 101 18:04:23 -5.040532 0.030336 FIRE: 102 18:04:23 -5.040533 0.029988 FIRE: 103 18:04:23 -5.040533 0.029297 FIRE: 104 18:04:23 -5.040534 0.028271 FIRE: 105 18:04:23 -5.040535 0.026925 FIRE: 106 18:04:23 -5.040536 0.025275 FIRE: 107 18:04:23 -5.040538 0.023345 FIRE: 108 18:04:23 -5.040539 0.021158 FIRE: 109 18:04:23 -5.040540 0.018480 FIRE: 110 18:04:23 -5.040542 0.015259 FIRE: 111 18:04:23 -5.040543 0.011468 FIRE: 112 18:04:23 -5.040543 0.007140 Step Time Energy fmax FIRE: 0 18:04:23 -2.902086 6.562989 FIRE: 1 18:04:23 -2.904522 6.521173 FIRE: 2 18:04:23 -2.909332 6.438345 FIRE: 3 18:04:23 -2.916398 6.316091 FIRE: 4 18:04:23 -2.925544 6.156722 FIRE: 5 18:04:23 -2.936549 5.963195 FIRE: 6 18:04:23 -2.949155 5.739000 FIRE: 7 18:04:23 -2.963074 5.488038 FIRE: 8 18:04:23 -2.979630 5.184327 FIRE: 9 18:04:23 -2.998842 4.823690 FIRE: 10 18:04:23 -3.020524 4.404043 FIRE: 11 18:04:23 -3.044214 3.926401 FIRE: 12 18:04:23 -3.069125 3.395893 FIRE: 13 18:04:23 -3.094144 2.822641 FIRE: 14 18:04:23 -3.117911 2.306406 FIRE: 15 18:04:23 -3.139037 1.764591 FIRE: 16 18:04:23 -3.156422 1.730505 FIRE: 17 18:04:23 -3.169558 1.642849 FIRE: 18 18:04:23 -3.178459 1.398523 FIRE: 19 18:04:23 -3.183147 1.335303 FIRE: 20 18:04:23 -3.183268 1.100594 Step Time Energy fmax FIRE: 0 18:04:23 -3.183268 1.100594 FIRE: 1 18:04:23 -3.183322 1.096335 FIRE: 2 18:04:23 -3.183427 1.087839 FIRE: 3 18:04:23 -3.183584 1.075152 FIRE: 4 18:04:23 -3.183789 1.058342 FIRE: 5 18:04:23 -3.184040 1.037502 FIRE: 6 18:04:23 -3.184333 1.012748 FIRE: 7 18:04:23 -3.184663 0.984219 FIRE: 8 18:04:23 -3.185066 0.948455 FIRE: 9 18:04:23 -3.185550 0.904097 FIRE: 10 18:04:23 -3.186117 0.849658 FIRE: 11 18:04:23 -3.186768 0.783567 FIRE: 12 18:04:23 -3.187493 0.704269 FIRE: 13 18:04:23 -3.188269 0.610380 FIRE: 14 18:04:23 -3.189061 0.500940 FIRE: 15 18:04:23 -3.189813 0.410629 FIRE: 16 18:04:23 -3.190454 0.391707 FIRE: 17 18:04:23 -3.190905 0.376550 FIRE: 18 18:04:23 -3.191104 0.367304 FIRE: 19 18:04:23 -3.191041 0.364261 FIRE: 20 18:04:23 -3.190789 0.364751 FIRE: 21 18:04:23 -3.190491 0.425237 FIRE: 22 18:04:23 -3.190330 0.465114 FIRE: 23 18:04:23 -3.190450 0.440500 FIRE: 24 18:04:23 -3.190858 0.363670 FIRE: 25 18:04:23 -3.191332 0.327032 FIRE: 26 18:04:23 -3.191479 0.317621 FIRE: 27 18:04:23 -3.191171 0.341427 FIRE: 28 18:04:23 -3.190974 0.450403 FIRE: 29 18:04:23 -3.191546 0.390465 FIRE: 30 18:04:23 -3.192435 0.296681 FIRE: 31 18:04:23 -3.192437 0.296029 FIRE: 32 18:04:23 -3.192075 0.372000 FIRE: 33 18:04:23 -3.192774 0.344738 FIRE: 34 18:04:23 -3.193511 0.299246 FIRE: 35 18:04:23 -3.193803 0.380962 FIRE: 36 18:04:23 -3.195075 0.395381 FIRE: 37 18:04:23 -3.195463 0.359961 FIRE: 38 18:04:23 -3.197186 0.294887 FIRE: 39 18:04:23 -3.198164 0.336107 FIRE: 40 18:04:23 -3.199654 0.382916 FIRE: 41 18:04:23 -3.201242 0.416442 FIRE: 42 18:04:23 -3.203126 0.300189 FIRE: 43 18:04:23 -3.205423 0.374867 FIRE: 44 18:04:23 -3.207593 0.305469 FIRE: 45 18:04:23 -3.210627 0.302076 FIRE: 46 18:04:23 -3.213835 0.304721 FIRE: 47 18:04:23 -3.217624 0.292575 FIRE: 48 18:04:23 -3.222006 0.273891 FIRE: 49 18:04:23 -3.227077 0.284066 FIRE: 50 18:04:23 -3.233335 0.291324 FIRE: 51 18:04:23 -3.240470 0.343236 FIRE: 52 18:04:23 -3.248853 0.387548 FIRE: 53 18:04:23 -3.258578 0.392704 FIRE: 54 18:04:23 -3.269559 0.397041 FIRE: 55 18:04:23 -3.282072 0.417124 FIRE: 56 18:04:23 -3.296199 0.447038 FIRE: 57 18:04:23 -3.312033 0.483491 FIRE: 58 18:04:23 -3.329891 0.502997 FIRE: 59 18:04:23 -3.350085 0.498884 FIRE: 60 18:04:23 -3.372999 0.486717 FIRE: 61 18:04:23 -3.399369 0.548997 FIRE: 62 18:04:23 -3.430178 0.590918 FIRE: 63 18:04:23 -3.466364 0.621902 FIRE: 64 18:04:23 -3.508764 0.750973 FIRE: 65 18:04:23 -3.558231 0.822077 FIRE: 66 18:04:23 -3.615787 0.956759 FIRE: 67 18:04:23 -3.682883 1.112819 FIRE: 68 18:04:23 -3.761663 1.288050 FIRE: 69 18:04:23 -3.854868 1.482551 FIRE: 70 18:04:23 -3.965169 1.695733 FIRE: 71 18:04:23 -4.094316 1.921223 FIRE: 72 18:04:23 -4.242443 2.152816 FIRE: 73 18:04:23 -4.407403 2.334608 FIRE: 74 18:04:23 -4.583493 2.384327 FIRE: 75 18:04:23 -4.758832 2.426871 FIRE: 76 18:04:23 -4.910907 2.221496 FIRE: 77 18:04:23 -5.001787 1.726840 FIRE: 78 18:04:23 -4.979420 3.386105 FIRE: 79 18:04:23 -5.014991 1.660198 FIRE: 80 18:04:23 -5.030152 0.855514 FIRE: 81 18:04:23 -5.024999 1.261293 FIRE: 82 18:04:23 -5.027590 1.155257 FIRE: 83 18:04:23 -5.031919 0.945276 FIRE: 84 18:04:23 -5.036495 0.638615 FIRE: 85 18:04:23 -5.039626 0.263378 FIRE: 86 18:04:23 -5.040078 0.236877 FIRE: 87 18:04:23 -5.040098 0.231516 FIRE: 88 18:04:23 -5.040137 0.220963 FIRE: 89 18:04:23 -5.040190 0.205559 FIRE: 90 18:04:23 -5.040252 0.185813 FIRE: 91 18:04:23 -5.040316 0.162404 FIRE: 92 18:04:23 -5.040378 0.136194 FIRE: 93 18:04:23 -5.040430 0.109276 FIRE: 94 18:04:23 -5.040474 0.103718 FIRE: 95 18:04:23 -5.040500 0.098470 FIRE: 96 18:04:23 -5.040507 0.094214 FIRE: 97 18:04:23 -5.040497 0.091504 FIRE: 98 18:04:23 -5.040483 0.100610 FIRE: 99 18:04:23 -5.040478 0.097669 FIRE: 100 18:04:23 -5.040490 0.091421 FIRE: 101 18:04:23 -5.040512 0.092665 FIRE: 102 18:04:23 -5.040522 0.094423 FIRE: 103 18:04:23 -5.040505 0.096643 FIRE: 104 18:04:23 -5.040475 0.101075 FIRE: 105 18:04:23 -5.040474 0.105254 FIRE: 106 18:04:23 -5.040514 0.091833 FIRE: 107 18:04:23 -5.040542 0.085491 FIRE: 108 18:04:23 -5.040519 0.083584 FIRE: 109 18:04:23 -5.040516 0.084781 FIRE: 110 18:04:23 -5.040523 0.084263 FIRE: 111 18:04:23 -5.040504 0.083498 FIRE: 112 18:04:23 -5.040545 0.078133 FIRE: 113 18:04:23 -5.040511 0.079320 FIRE: 114 18:04:23 -5.040531 0.083755 FIRE: 115 18:04:23 -5.040512 0.074035 FIRE: 116 18:04:23 -5.040525 0.058615 FIRE: 117 18:04:23 -5.040539 0.034777 FIRE: 118 18:04:23 -5.040542 0.018447 FIRE: 119 18:04:23 -5.040540 0.034217 FIRE: 120 18:04:23 -5.040542 0.030376 FIRE: 121 18:04:23 -5.040544 0.023169 FIRE: 122 18:04:23 -5.040544 0.021766 FIRE: 123 18:04:23 -5.040544 0.020847 FIRE: 124 18:04:23 -5.040544 0.020303 FIRE: 125 18:04:23 -5.040545 0.020152 FIRE: 126 18:04:23 -5.040545 0.020376 FIRE: 127 18:04:23 -5.040545 0.020503 FIRE: 128 18:04:23 -5.040545 0.020903 FIRE: 129 18:04:23 -5.040545 0.021709 FIRE: 130 18:04:23 -5.040545 0.023016 FIRE: 131 18:04:23 -5.040545 0.024377 FIRE: 132 18:04:23 -5.040545 0.024766 FIRE: 133 18:04:23 -5.040546 0.021366 FIRE: 134 18:04:23 -5.040546 0.042313 FIRE: 135 18:04:23 -5.040544 0.026196 FIRE: 136 18:04:23 -5.040539 0.036910 FIRE: 137 18:04:23 -5.040535 0.039232 FIRE: 138 18:04:23 -5.040527 0.042746 FIRE: 139 18:04:23 -5.040520 0.054617 FIRE: 140 18:04:23 -5.040514 0.076044 FIRE: 141 18:04:23 -5.040513 0.085181 FIRE: 142 18:04:23 -5.040523 0.075358 FIRE: 143 18:04:23 -5.040544 0.064553 FIRE: 144 18:04:23 -5.040548 0.081301 FIRE: 145 18:04:23 -5.040551 0.078453 FIRE: 146 18:04:23 -5.040551 0.072314 FIRE: 147 18:04:23 -5.040552 0.069366 FIRE: 148 18:04:23 -5.040552 0.070889 FIRE: 149 18:04:23 -5.040552 0.066940 FIRE: 150 18:04:23 -5.040552 0.069833 FIRE: 151 18:04:23 -5.040553 0.070316 FIRE: 152 18:04:23 -5.040554 0.055339 FIRE: 153 18:04:23 -5.040554 0.052191 FIRE: 154 18:04:23 -5.040554 0.053485 FIRE: 155 18:04:23 -5.040555 0.060152 FIRE: 156 18:04:23 -5.040556 0.054576 FIRE: 157 18:04:23 -5.040557 0.054772 FIRE: 158 18:04:23 -5.040559 0.046856 FIRE: 159 18:04:23 -5.040560 0.042349 FIRE: 160 18:04:23 -5.040561 0.040144 FIRE: 161 18:04:23 -5.040562 0.061140 FIRE: 162 18:04:24 -5.040563 0.067769 FIRE: 163 18:04:24 -5.040565 0.068586 FIRE: 164 18:04:24 -5.040567 0.045488 FIRE: 165 18:04:24 -5.040568 0.040343 FIRE: 166 18:04:24 -5.040567 0.045307 FIRE: 167 18:04:24 -5.040567 0.051077 FIRE: 168 18:04:24 -5.040570 0.058249 FIRE: 169 18:04:24 -5.040574 0.039772 FIRE: 170 18:04:24 -5.040574 0.035870 FIRE: 171 18:04:24 -5.040570 0.037936 FIRE: 172 18:04:24 -5.040569 0.038347 FIRE: 173 18:04:24 -5.040573 0.049737 FIRE: 174 18:04:24 -5.040577 0.047809 FIRE: 175 18:04:24 -5.040572 0.035281 FIRE: 176 18:04:24 -5.040563 0.040234 FIRE: 177 18:04:24 -5.040564 0.037743 FIRE: 178 18:04:24 -5.040570 0.036304 FIRE: 179 18:04:24 -5.040566 0.033073 FIRE: 180 18:04:24 -5.040555 0.039032 FIRE: 181 18:04:24 -5.040557 0.032414 FIRE: 182 18:04:24 -5.040559 0.031995 FIRE: 183 18:04:24 -5.040552 0.033109 FIRE: 184 18:04:24 -5.040548 0.032901 FIRE: 185 18:04:24 -5.040550 0.034125 FIRE: 186 18:04:24 -5.040546 0.033913 FIRE: 187 18:04:24 -5.040543 0.032460 FIRE: 188 18:04:24 -5.040545 0.033333 FIRE: 189 18:04:24 -5.040541 0.039913 FIRE: 190 18:04:24 -5.040544 0.047856 FIRE: 191 18:04:24 -5.040542 0.055575 FIRE: 192 18:04:24 -5.040543 0.063577 FIRE: 193 18:04:24 -5.040544 0.072683 FIRE: 194 18:04:24 -5.040543 0.080615 FIRE: 195 18:04:24 -5.040547 0.088271 FIRE: 196 18:04:24 -5.040545 0.093136 FIRE: 197 18:04:24 -5.040548 0.088647 FIRE: 198 18:04:24 -5.040548 0.031191 FIRE: 199 18:04:24 -5.040544 0.034042 FIRE: 200 18:04:24 -5.040552 0.040044 FIRE: 201 18:04:24 -5.040551 0.047339 FIRE: 202 18:04:24 -5.040551 0.027892 FIRE: 203 18:04:24 -5.040555 0.042547 FIRE: 204 18:04:24 -5.040554 0.031942 FIRE: 205 18:04:24 -5.040554 0.021037 FIRE: 206 18:04:24 -5.040556 0.031860 FIRE: 207 18:04:24 -5.040555 0.035042 FIRE: 208 18:04:24 -5.040554 0.019295 FIRE: 209 18:04:24 -5.040555 0.028475 FIRE: 210 18:04:24 -5.040554 0.025329 FIRE: 211 18:04:24 -5.040552 0.030320 FIRE: 212 18:04:24 -5.040552 0.021718 FIRE: 213 18:04:24 -5.040552 0.026889 FIRE: 214 18:04:24 -5.040549 0.040051 FIRE: 215 18:04:24 -5.040549 0.017485 FIRE: 216 18:04:24 -5.040549 0.029290 FIRE: 217 18:04:24 -5.040547 0.041200 FIRE: 218 18:04:24 -5.040547 0.020712 FIRE: 219 18:04:24 -5.040546 0.038664 FIRE: 220 18:04:24 -5.040545 0.044652 FIRE: 221 18:04:24 -5.040545 0.022062 FIRE: 222 18:04:24 -5.040544 0.049726 FIRE: 223 18:04:24 -5.040544 0.033736 FIRE: 224 18:04:24 -5.040544 0.031722 FIRE: 225 18:04:24 -5.040544 0.049811 FIRE: 226 18:04:24 -5.040544 0.022133 FIRE: 227 18:04:24 -5.040544 0.040276 FIRE: 228 18:04:24 -5.040545 0.037104 FIRE: 229 18:04:24 -5.040545 0.028217 FIRE: 230 18:04:24 -5.040545 0.035188 FIRE: 231 18:04:24 -5.040546 0.028282 FIRE: 232 18:04:24 -5.040546 0.031904 FIRE: 233 18:04:24 -5.040546 0.037120 FIRE: 234 18:04:24 -5.040547 0.020680 FIRE: 235 18:04:24 -5.040547 0.038735 FIRE: 236 18:04:24 -5.040547 0.024451 FIRE: 237 18:04:24 -5.040547 0.007863 .Global seed for "test/neb/test_neb_tr.py:test_neb_tr" was: 3004 neb/test_precon_neb.py vac_index=28 i1=7 i2=30 distance=5.105310960166872 Step Time Energy fmax ODE12r: 0 18:04:24 -204.146484 0.065682 ODE12r: 1 18:04:24 -204.147218 0.020012 ODE12r: 2 18:04:24 -204.147277 0.005312 ODE12r: 3 18:04:24 -204.147281 0.001599 ODE12r: 4 18:04:24 -204.147282 0.000430 Step Time Energy fmax ODE12r: 0 18:04:24 -204.146484 0.065682 ODE12r: 1 18:04:24 -204.147218 0.020012 ODE12r: 2 18:04:24 -204.147277 0.005312 ODE12r: 3 18:04:24 -204.147281 0.001599 ODE12r: 4 18:04:24 -204.147282 0.000430 Step Time Energy fmax ODE12r: 0 18:04:24 -195.709184 12.732933 ODE12r: 1 18:04:24 -198.080889 6.562713 ODE12r: 2 18:04:24 -198.453627 5.315757 ODE12r: 3 18:04:24 -198.823900 3.909865 ODE12r: 4 18:04:24 -199.079819 2.838447 ODE12r: 5 18:04:24 -199.272332 2.000272 ODE12r: 6 18:04:24 -199.419900 1.377813 ODE12r: 7 18:04:24 -199.534609 0.977238 ODE12r: 8 18:04:24 -199.620973 0.695532 ODE12r: 9 18:04:24 -199.679933 0.429940 ODE12r: 10 18:04:24 -199.712237 0.261862 ODE12r: 11 18:04:24 -199.730039 0.179230 ODE12r: 12 18:04:25 -199.737826 0.104837 ODE12r: 13 18:04:25 -199.740483 0.038039 ODE12r: 14 18:04:25 -199.740976 0.020821 ODE12r: 15 18:04:25 -199.740999 0.008026 REF: 4.406282298946053 2.842170943040401e-14 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_neb_methods_aseneb_BFGS_N0 Step Time Energy fmax BFGS: 0 18:04:25 -195.709184 12.732933 BFGS: 1 18:04:25 -198.828133 4.420077 BFGS: 2 18:04:25 -199.600037 1.500484 BFGS: 3 18:04:25 -199.696370 0.655443 BFGS: 4 18:04:25 -199.725011 0.274453 BFGS: 5 18:04:25 -199.736010 0.164253 BFGS: 6 18:04:25 -199.738884 0.110376 BFGS: 7 18:04:25 -199.740237 0.091553 BFGS: 8 18:04:25 -199.740569 0.045326 BFGS: 9 18:04:26 -199.740644 0.032725 BFGS: 10 18:04:26 -199.740724 0.022816 BFGS: 11 18:04:26 -199.740783 0.016075 BFGS: 12 18:04:26 -199.740807 0.012450 BFGS: 13 18:04:26 -199.740816 0.006304 aseneb,BFGS,None => Ef = 4.406, dE = 0.000 Ef error 0.00018359154665859023 dE error 0.0 position error at saddle 0.005152998006842768 .Global seed for "test/neb/test_precon_neb.py:test_neb_methods" was: 4198 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_neb_methods_improvedtange0 Step Time Energy fmax BFGS: 0 18:04:26 -195.709184 12.732933 BFGS: 1 18:04:26 -198.828133 4.420077 BFGS: 2 18:04:26 -199.600037 1.500334 BFGS: 3 18:04:26 -199.696370 0.655370 BFGS: 4 18:04:26 -199.725012 0.274440 BFGS: 5 18:04:27 -199.736010 0.164365 BFGS: 6 18:04:27 -199.738884 0.110590 BFGS: 7 18:04:27 -199.740237 0.091817 BFGS: 8 18:04:27 -199.740568 0.045604 BFGS: 9 18:04:27 -199.740644 0.032893 BFGS: 10 18:04:27 -199.740724 0.023238 BFGS: 11 18:04:27 -199.740782 0.016385 BFGS: 12 18:04:27 -199.740806 0.012951 BFGS: 13 18:04:27 -199.740816 0.006656 improvedtangent,BFGS,None => Ef = 4.406, dE = 0.000 Ef error 0.0001837391673689126 dE error 0.0 position error at saddle 0.005152998006842324 .Global seed for "test/neb/test_precon_neb.py:test_neb_methods" was: 4198 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_neb_methods_spline_NEBOpt0 Step Time fmax NEBOptimizer[ode]: 0 18:04:27 4.8692 NEBOptimizer[ode]: 1 18:04:28 1.7777 NEBOptimizer[ode]: 2 18:04:28 0.9858 NEBOptimizer[ode]: 3 18:04:28 0.4420 NEBOptimizer[ode]: 4 18:04:28 0.2406 NEBOptimizer[ode]: 5 18:04:28 0.3530 NEBOptimizer[ode]: 6 18:04:28 0.2636 NEBOptimizer[ode]: 7 18:04:28 0.1014 NEBOptimizer[ode]: 8 18:04:28 0.0975 NEBOptimizer[ode]: 9 18:04:28 0.0749 NEBOptimizer[ode]: 10 18:04:28 0.0525 NEBOptimizer[ode]: 11 18:04:29 0.0458 NEBOptimizer[ode]: 12 18:04:29 0.0422 NEBOptimizer[ode]: 13 18:04:29 0.0366 NEBOptimizer[ode]: 14 18:04:29 0.0315 NEBOptimizer[ode]: 15 18:04:29 0.0277 NEBOptimizer[ode]: 16 18:04:29 0.0348 NEBOptimizer[ode]: 17 18:04:29 0.0221 NEBOptimizer[ode]: 18 18:04:29 0.0191 NEBOptimizer[ode]: 19 18:04:29 0.0178 NEBOptimizer[ode]: 20 18:04:29 0.0229 NEBOptimizer[ode]: 21 18:04:30 0.0438 NEBOptimizer[ode]: 22 18:04:30 0.0189 NEBOptimizer[ode]: 23 18:04:30 0.0126 NEBOptimizer[ode]: 24 18:04:30 0.0122 NEBOptimizer[ode]: 25 18:04:30 0.0107 NEBOptimizer[ode]: 26 18:04:30 0.0060 spline,NEBOptimizer,None => Ef = 4.406, dE = 0.000 Ef error 0.00017779392712213848 dE error 0.0 position error at saddle 0.005152998006969334 .Global seed for "test/neb/test_precon_neb.py:test_neb_methods" was: 4198 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_neb_methods_string_NEBOpt0 Step Time fmax NEBOptimizer[ode]: 0 18:04:30 10.0777 NEBOptimizer[ode]: 1 18:04:30 8.8736 NEBOptimizer[ode]: 2 18:04:30 5.0552 NEBOptimizer[ode]: 3 18:04:31 2.0730 NEBOptimizer[ode]: 4 18:04:31 1.2691 NEBOptimizer[ode]: 5 18:04:31 0.6186 NEBOptimizer[ode]: 6 18:04:31 0.2672 NEBOptimizer[ode]: 7 18:04:31 0.2840 NEBOptimizer[ode]: 8 18:04:31 0.3493 NEBOptimizer[ode]: 9 18:04:31 0.0547 NEBOptimizer[ode]: 10 18:04:31 0.0413 NEBOptimizer[ode]: 11 18:04:31 0.0228 NEBOptimizer[ode]: 12 18:04:31 0.0189 NEBOptimizer[ode]: 13 18:04:31 0.0163 NEBOptimizer[ode]: 14 18:04:32 0.0178 NEBOptimizer[ode]: 15 18:04:32 0.0130 NEBOptimizer[ode]: 16 18:04:32 0.0103 NEBOptimizer[ode]: 17 18:04:32 0.0079 string,NEBOptimizer,Exp => Ef = 4.406, dE = 0.000 Ef error 0.00015563846687882688 dE error 0.0 position error at saddle 0.006797822469687632 .Global seed for "test/neb/test_precon_neb.py:test_neb_methods" was: 4198 Step Time fmax NEBOptimizer[ode]: 0 18:04:32 10.0777 NEBOptimizer[ode]: 1 18:04:32 8.8736 .Global seed for "test/neb/test_precon_neb.py:test_neb_optimizers" was: 11608 Step Time fmax NEBOptimizer[static]: 0 18:04:33 10.3982 NEBOptimizer[static]: 1 18:04:33 10.1870 .Global seed for "test/neb/test_precon_neb.py:test_neb_optimizers" was: 11608 .Global seed for "test/neb/test_precon_neb.py:test_precon_initialisation" was: 2168 .Global seed for "test/neb/test_precon_neb.py:test_single_precon_initialisation" was: 1587 .Global seed for "test/neb/test_precon_neb.py:test_list_precon_initialisation" was: 1358 .Global seed for "test/neb/test_precon_neb.py:test_precon_assembly" was: 3544 .Global seed for "test/neb/test_precon_neb.py:test_spline_fit" was: 935 .Global seed for "test/neb/test_precon_neb.py:test_integrate_forces" was: 2844 neb/test_shared_calculator_neb.py .Global seed for "test/neb/test_shared_calculator_neb.py:test_get_neb_method" was: 8859 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_deprecations0 .Global seed for "test/neb/test_shared_calculator_neb.py:test_deprecations" was: 414 .Global seed for "test/neb/test_shared_calculator_neb.py:test_neb_default" was: 4743 .Global seed for "test/neb/test_shared_calculator_neb.py:test_raising_parallel_errors" was: 9648 .Global seed for "test/neb/test_shared_calculator_neb.py:test_no_shared_calc" was: 6174 .Global seed for "test/neb/test_shared_calculator_neb.py:test_init_checks" was: 5212 .Global seed for "test/neb/test_shared_calculator_neb.py:test_freeze_method" was: 3341 neighbor/test_neighbor.py .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_unique" was: 12060 .Global seed for "test/neighbor/test_neighbor.py:test_supercell" was: 10789 .Global seed for "test/neighbor/test_neighbor.py:test_supercell" was: 10789 .Global seed for "test/neighbor/test_neighbor.py:test_H2" was: 7140 .Global seed for "test/neighbor/test_neighbor.py:test_H2_shape_and_type" was: 671 .Global seed for "test/neighbor/test_neighbor.py:test_fcc" was: 1335 .Global seed for "test/neighbor/test_neighbor.py:test_use_scaled_positions" was: 7476 .Global seed for "test/neighbor/test_neighbor.py:test_empty_neighbor_list" was: 2655 .Global seed for "test/neighbor/test_neighbor.py:test_equivalence_of_primitive_classes" was: 656 .Global seed for "test/neighbor/test_neighbor.py:test_equivalence_of_primitive_classes" was: 656 .Global seed for "test/neighbor/test_neighbor.py:test_equivalence_of_primitive_classes" was: 656 .Global seed for "test/neighbor/test_neighbor.py:test_equivalence_of_primitive_classes" was: 656 .Global seed for "test/neighbor/test_neighbor.py:test_equivalence_of_primitive_classes" was: 656 .Global seed for "test/neighbor/test_neighbor.py:test_equivalence_of_primitive_classes" was: 656 .Global seed for "test/neighbor/test_neighbor.py:test_equivalence_of_primitive_classes" was: 656 .Global seed for "test/neighbor/test_neighbor.py:test_equivalence_of_primitive_classes" was: 656 .Global seed for "test/neighbor/test_neighbor.py:test_small_cell_and_large_cutoff" was: 409 neighbor/test_neighbor_initialization.py .Global seed for "test/neighbor/test_neighbor_initialization.py:test_neighborlist_initialization" was: 11304 neighbor/test_neighbor_kernel.py .Global seed for "test/neighbor/test_neighbor_kernel.py:test_neighbor_kernel" was: 4651 optimize/test_bad_restart.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bad_restart0 .Global seed for "test/optimize/test_bad_restart.py:test_bad_restart" was: 1366 optimize/test_cellawarebfgs.py Step Time Energy fmax BFGS: 0 18:04:37 0.012408 0.275028 BFGS: 1 18:04:37 0.008313 0.220129 BFGS: 2 18:04:37 0.002161 0.123567 BFGS: 3 18:04:37 0.001429 0.100981 BFGS: 4 18:04:37 0.000032 0.024141 Step Time Energy fmax BFGS: 0 18:04:37 0.024815 0.275028 BFGS: 1 18:04:37 0.018962 0.233119 BFGS: 2 18:04:37 0.001415 0.106833 BFGS: 3 18:04:37 0.000631 0.045849 .Global seed for "test/optimize/test_cellawarebfgs.py:test_rattle_supercell_old" was: 9699 Step Time Energy fmax smax volume A B C α β γ CellAwareBFGS: 0 18:04:37 0.012408 0.233951 0.016195 33.958656 5.770 2.885 2.885 60.000 60.000 60.000 CellAwareBFGS: 1 18:04:37 0.006542 0.247527 0.002025 33.370574 5.737 2.866 2.867 60.024 60.104 60.042 CellAwareBFGS: 2 18:04:37 0.004657 0.207097 0.002552 33.334351 5.734 2.864 2.865 60.029 60.158 60.052 CellAwareBFGS: 3 18:04:37 0.000191 0.027034 0.002314 33.311461 5.729 2.867 2.865 59.986 60.194 59.988 CellAwareBFGS: 4 18:04:37 0.000083 0.025773 0.000461 33.365272 5.734 2.869 2.867 59.970 60.126 59.973 CellAwareBFGS: 5 18:04:37 0.000044 0.025182 0.000464 33.379654 5.736 2.870 2.867 59.967 60.062 59.968 CellAwareBFGS: 6 18:04:37 -0.000015 0.023110 0.000718 33.389483 5.739 2.870 2.869 59.979 59.959 59.975 CellAwareBFGS: 7 18:04:37 -0.000082 0.018834 0.001027 33.388730 5.741 2.869 2.870 60.011 59.862 60.000 CellAwareBFGS: 8 18:04:37 -0.000152 0.012409 0.000947 33.378020 5.742 2.866 2.870 60.053 59.817 60.036 CellAwareBFGS: 9 18:04:37 -0.000206 0.006430 0.000543 33.364930 5.741 2.864 2.870 60.075 59.850 60.059 CellAwareBFGS: 10 18:04:37 -0.000244 0.002736 0.000539 33.357535 5.739 2.864 2.869 60.065 59.926 60.054 CellAwareBFGS: 11 18:04:37 -0.000264 0.001214 0.000339 33.358999 5.737 2.866 2.868 60.033 59.991 60.029 CellAwareBFGS: 12 18:04:37 -0.000270 0.000347 0.000094 33.364285 5.736 2.868 2.868 60.007 60.010 60.007 CellAwareBFGS: 13 18:04:37 -0.000270 0.000045 0.000018 33.366741 5.736 2.868 2.868 60.000 60.004 60.001 Step Time Energy fmax smax volume A B C α β γ CellAwareBFGS: 0 18:04:37 0.024815 0.233951 0.016195 67.917312 11.540 2.885 2.885 60.000 60.000 60.000 CellAwareBFGS: 1 18:04:37 0.013084 0.247527 0.002025 66.741148 11.474 2.866 2.867 60.024 60.104 60.042 CellAwareBFGS: 2 18:04:37 0.009314 0.207097 0.002552 66.668703 11.469 2.864 2.865 60.029 60.158 60.052 CellAwareBFGS: 3 18:04:37 0.000383 0.027034 0.002314 66.622923 11.459 2.867 2.865 59.986 60.194 59.988 CellAwareBFGS: 4 18:04:37 0.000166 0.025773 0.000461 66.730543 11.467 2.869 2.867 59.970 60.126 59.973 CellAwareBFGS: 5 18:04:37 0.000088 0.025182 0.000464 66.759307 11.471 2.870 2.867 59.967 60.062 59.968 CellAwareBFGS: 6 18:04:37 -0.000030 0.023110 0.000718 66.778965 11.477 2.870 2.869 59.979 59.959 59.975 CellAwareBFGS: 7 18:04:37 -0.000165 0.018834 0.001027 66.777461 11.482 2.869 2.870 60.011 59.862 60.000 CellAwareBFGS: 8 18:04:37 -0.000304 0.012409 0.000947 66.756041 11.484 2.866 2.870 60.053 59.817 60.036 CellAwareBFGS: 9 18:04:37 -0.000413 0.006430 0.000543 66.729859 11.482 2.864 2.870 60.075 59.850 60.059 CellAwareBFGS: 10 18:04:37 -0.000488 0.002736 0.000539 66.715071 11.477 2.864 2.869 60.065 59.926 60.054 CellAwareBFGS: 11 18:04:37 -0.000528 0.001214 0.000339 66.717999 11.473 2.866 2.868 60.033 59.991 60.029 CellAwareBFGS: 12 18:04:37 -0.000539 0.000347 0.000094 66.728571 11.472 2.868 2.868 60.007 60.010 60.007 CellAwareBFGS: 13 18:04:37 -0.000541 0.000045 0.000018 66.733483 11.472 2.868 2.868 60.000 60.004 60.001 .Global seed for "test/optimize/test_cellawarebfgs.py:test_rattle_supercell" was: 3747 Step Time Energy fmax smax volume A B C α β γ CellAwareBFGS: 0 18:04:37 4.547953 1.132881 0.038497 512.499658 8.170 5.770 10.885 90.000 90.000 87.138 CellAwareBFGS: 1 18:04:37 3.965641 0.718198 0.022972 496.132337 8.081 5.646 10.885 90.000 90.000 87.380 CellAwareBFGS: 2 18:04:37 3.699359 0.477201 0.009468 473.458188 7.956 5.470 10.885 90.000 90.000 88.200 CellAwareBFGS: 3 18:04:37 3.668800 0.427311 0.002142 477.825809 7.970 5.510 10.885 90.000 90.000 88.369 CellAwareBFGS: 4 18:04:37 3.646041 0.376361 0.003028 479.360554 7.963 5.531 10.885 90.000 90.000 88.843 CellAwareBFGS: 5 18:04:37 3.603978 0.339817 0.002711 480.897034 7.926 5.574 10.885 90.000 90.000 90.269 CellAwareBFGS: 6 18:04:37 3.589792 0.336854 0.001857 480.621806 7.907 5.585 10.885 90.000 90.000 90.747 CellAwareBFGS: 7 18:04:37 3.569239 0.278404 0.002274 480.093502 7.888 5.593 10.885 90.000 90.000 91.029 CellAwareBFGS: 8 18:04:37 3.547925 0.183949 0.002787 480.057603 7.884 5.594 10.885 90.000 90.000 90.802 CellAwareBFGS: 9 18:04:37 3.532093 0.172975 0.002420 480.919277 7.904 5.590 10.885 90.000 90.000 90.170 CellAwareBFGS: 10 18:04:37 3.525118 0.120470 0.001031 482.143131 7.929 5.586 10.885 90.000 90.000 89.727 CellAwareBFGS: 11 18:04:37 3.521840 0.098435 0.000621 483.042414 7.947 5.584 10.885 90.000 90.000 89.606 CellAwareBFGS: 12 18:04:37 3.518241 0.093820 0.001111 483.860761 7.967 5.580 10.885 90.000 90.000 89.625 CellAwareBFGS: 13 18:04:37 3.515378 0.075650 0.001043 484.086224 7.981 5.573 10.885 90.000 90.000 89.786 CellAwareBFGS: 14 18:04:37 3.513619 0.088836 0.000709 483.765066 7.984 5.567 10.885 90.000 90.000 89.983 CellAwareBFGS: 15 18:04:37 3.512410 0.087811 0.000440 483.311309 7.979 5.565 10.885 90.000 90.000 90.123 CellAwareBFGS: 16 18:04:37 3.510979 0.064488 0.000937 482.826151 7.971 5.565 10.885 90.000 90.000 90.223 CellAwareBFGS: 17 18:04:38 3.509520 0.035693 0.000991 482.576638 7.961 5.569 10.885 90.000 90.000 90.225 .Global seed for "test/optimize/test_cellawarebfgs.py:test_cellaware_bfgs_2d" was: 2968 Step Time Energy fmax smax volume A B C α β γ CellAwareBFGS: 0 18:04:38 4.547953 1.132881 0.038497 512.499658 8.170 5.770 10.885 90.000 90.000 87.138 CellAwareBFGS: 1 18:04:38 3.962319 0.714864 0.022821 495.982941 8.081 5.645 10.885 90.000 90.000 87.384 CellAwareBFGS: 2 18:04:38 3.712664 0.482726 0.012105 471.950273 7.952 5.455 10.885 90.000 90.000 88.287 CellAwareBFGS: 3 18:04:38 3.670063 0.428255 0.002505 478.094640 7.972 5.512 10.885 90.000 90.000 88.385 CellAwareBFGS: 4 18:04:38 3.651309 0.390631 0.002800 478.791244 7.962 5.526 10.885 90.000 90.000 88.765 CellAwareBFGS: 5 18:04:38 3.599784 0.363236 0.001689 479.466519 7.900 5.576 10.885 90.000 90.000 90.613 CellAwareBFGS: 6 18:04:38 3.589302 0.339213 0.001846 479.742080 7.894 5.583 10.885 90.000 90.000 90.731 CellAwareBFGS: 7 18:04:38 3.541984 0.168919 0.001334 481.962944 7.884 5.616 10.885 90.000 90.000 90.608 CellAwareBFGS: 8 18:04:38 3.532561 0.150086 0.000891 482.325612 7.905 5.605 10.885 90.000 90.000 90.102 CellAwareBFGS: 9 18:04:38 3.525924 0.119741 0.000593 482.471061 7.934 5.587 10.885 90.000 90.000 89.616 CellAwareBFGS: 10 18:04:38 3.522409 0.093328 0.000802 482.669718 7.952 5.577 10.885 90.000 90.000 89.506 CellAwareBFGS: 11 18:04:38 3.517601 0.079204 0.000661 483.163368 7.977 5.564 10.885 90.000 90.000 89.597 CellAwareBFGS: 12 18:04:38 3.515361 0.080296 0.000390 483.463482 7.985 5.563 10.885 90.000 90.000 89.835 CellAwareBFGS: 13 18:04:38 3.513880 0.090248 0.000470 483.568454 7.983 5.565 10.885 90.000 90.000 90.074 CellAwareBFGS: 14 18:04:38 3.512483 0.079817 0.000422 483.531133 7.976 5.569 10.885 90.000 90.000 90.249 CellAwareBFGS: 15 18:04:38 3.510622 0.047780 0.000600 483.374102 7.965 5.575 10.885 90.000 90.000 90.351 .Global seed for "test/optimize/test_cellawarebfgs.py:test_cellaware_bfgs_2d" was: 2968 Step Time Energy fmax smax volume A B C α β γ CellAwareBFGS: 0 18:04:38 0.002606 0.000000 0.018190 16.979328 2.885 2.885 2.885 60.000 60.000 60.000 CellAwareBFGS: 1 18:04:38 -0.000077 0.000000 0.002756 16.641461 2.866 2.866 2.866 60.000 60.000 60.000 Step Time Energy fmax smax volume A B C α β γ CellAwareBFGS: 0 18:04:38 0.020851 0.000000 0.018190 135.834624 5.770 5.770 5.770 60.000 60.000 60.000 CellAwareBFGS: 1 18:04:38 -0.000619 0.000000 0.002756 133.131687 5.731 5.731 5.731 60.000 60.000 60.000 .Global seed for "test/optimize/test_cellawarebfgs.py:test_cellaware_bfgs" was: 975 Step Time Energy fmax smax volume A B C α β γ CellAwareBFGS: 0 18:04:38 0.020851 0.000000 0.018190 135.834624 5.770 5.770 5.770 60.000 60.000 60.000 CellAwareBFGS: 1 18:04:38 -0.000619 0.000000 0.002756 133.131687 5.731 5.731 5.731 60.000 60.000 60.000 CellAwareBFGS: 2 18:04:38 -0.001081 0.000000 0.000082 133.478091 5.736 5.736 5.736 60.000 60.000 60.000 CellAwareBFGS: 3 18:04:38 -0.001081 0.000000 0.000000 133.468007 5.736 5.736 5.736 60.000 60.000 60.000 C_ijkl[0, 0] = 1.23 0.0 0.0 0.0 1.01 0.0 0.0 0.0 1.01 C_ijkl[0, 1] = 0.0 0.29 0.0 0.29 -0.0 0.0 0.0 0.0 -0.0 C_ijkl[0, 2] = -0.0 -0.0 0.29 -0.0 0.0 0.0 0.29 0.0 0.0 C_ijkl[1, 0] = -0.0 0.29 0.0 0.29 -0.0 0.0 0.0 0.0 -0.0 C_ijkl[1, 1] = 1.01 0.0 -0.0 0.0 1.23 -0.0 -0.0 -0.0 1.01 C_ijkl[1, 2] = -0.0 -0.0 0.0 -0.0 -0.0 0.29 0.0 0.29 -0.0 C_ijkl[2, 0] = -0.0 -0.0 0.29 -0.0 0.0 0.0 0.29 0.0 0.0 C_ijkl[2, 1] = -0.0 0.0 -0.0 0.0 -0.0 0.29 -0.0 0.29 -0.0 C_ijkl[2, 2] = 1.01 -0.0 -0.0 -0.0 1.01 -0.0 -0.0 -0.0 1.23 Step Time Energy fmax smax volume A B C α β γ CellAwareBFGS: 0 18:04:38 0.004260 0.000000 0.008697 132.506012 5.739 5.713 5.737 59.673 59.854 59.967 CellAwareBFGS: 1 18:04:38 -0.001070 0.000000 0.000274 133.497043 5.736 5.737 5.736 60.031 60.003 60.001 162.49658864961927 161.79364684907875 134.4119735993926 137.8242176862523 134.41197359941023 137.8242176862523 4676.557446204878 4684.381228511361 -4598.863377143893 -4660.411799348534 4676.55744620488 4684.381228511361 -4598.863377143891 -4660.411799348534 -4598.863377143883 -4660.411799348534 4676.557446204888 4684.381228511361 134.4119735993997 137.8242176862523 162.49658864962288 161.79364684907875 134.4119735993503 137.8242176862523 4676.557446204882 4684.381228511361 -4598.863377143889 -4660.411799348534 -4598.863377143895 -4660.411799348534 4676.557446204875 4684.381228511361 -4598.8633771439045 -4660.411799348534 4676.557446204866 4684.381228511361 134.41197359935722 137.8242176862523 134.41197359931851 137.8242176862523 162.49658864961577 161.79364684907875 .Global seed for "test/optimize/test_cellawarebfgs.py:test_elasticity_tensor" was: 7613 optimize/test_climb_fix_internals.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_climb_fix_internals_0_0_0 Step Time Energy fmax BFGSClimbFixInternals: 0 18:04:38 4.520441 2.163007 BFGSClimbFixInternals: 1 18:04:38 4.520575 2.391658 BFGSClimbFixInternals: 2 18:04:38 4.563097 4.812755 BFGSClimbFixInternals: 3 18:04:38 4.778588 8.276475 BFGSClimbFixInternals: 4 18:04:38 5.088289 7.903428 BFGSClimbFixInternals: 5 18:04:38 5.303927 6.389424 BFGSClimbFixInternals: 6 18:04:38 5.453259 5.119171 BFGSClimbFixInternals: 7 18:04:38 5.550265 4.336734 BFGSClimbFixInternals: 8 18:04:38 5.601312 3.784871 BFGSClimbFixInternals: 9 18:04:38 5.613666 3.401584 BFGSClimbFixInternals: 10 18:04:38 5.541111 0.392222 BFGSClimbFixInternals: 11 18:04:38 5.545064 0.357560 BFGSClimbFixInternals: 12 18:04:38 5.540244 0.026884 .Global seed for "test/optimize/test_climb_fix_internals.py:test_climb_fix_internals" was: 8779 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_climb_fix_internals_0_01_0 Step Time Energy fmax BFGSClimbFixInternals: 0 18:04:38 4.520441 2.163007 BFGSClimbFixInternals: 1 18:04:38 4.520575 2.391658 BFGSClimbFixInternals: 2 18:04:38 4.543147 3.997218 BFGSClimbFixInternals: 3 18:04:38 4.825287 8.524040 BFGSClimbFixInternals: 4 18:04:38 5.134112 7.843440 BFGSClimbFixInternals: 5 18:04:38 5.332128 6.154381 BFGSClimbFixInternals: 6 18:04:38 5.471325 4.713721 BFGSClimbFixInternals: 7 18:04:38 5.569177 4.291969 BFGSClimbFixInternals: 8 18:04:38 5.611612 3.830106 BFGSClimbFixInternals: 9 18:04:39 5.615221 3.432700 BFGSClimbFixInternals: 10 18:04:39 5.537633 1.724513 BFGSClimbFixInternals: 11 18:04:39 5.549815 0.953412 BFGSClimbFixInternals: 12 18:04:39 5.535639 0.837565 BFGSClimbFixInternals: 13 18:04:39 5.542488 0.015698 .Global seed for "test/optimize/test_climb_fix_internals.py:test_climb_fix_internals" was: 8779 .Global seed for "test/optimize/test_climb_fix_internals.py:test_initialization_with_different_constraints" was: 1797 optimize/test_fire.py Step Time Energy fmax FIRE: 0 18:04:39 0.671920 3.201902 FIRE: 1 18:04:39 328.052953 323.061668 FIRE: 2 18:04:39 13077.924774 14740.968020 FIRE: 3 18:04:39 118.475084 126.555699 FIRE: 4 18:04:39 62.470212 41.735183 FIRE: 5 18:04:39 24.481000 33.081616 FIRE: 6 18:04:39 18.230313 19.264796 FIRE: 7 18:04:39 13.228687 9.967697 FIRE: 8 18:04:39 10.470670 7.924026 FIRE: 9 18:04:39 8.423874 9.270411 FIRE: 10 18:04:39 6.303929 10.346762 FIRE: 11 18:04:39 4.093511 8.505451 FIRE: 12 18:04:39 2.505961 5.134323 FIRE: 13 18:04:39 1.945802 2.526917 FIRE: 14 18:04:39 1.908652 2.444012 FIRE: 15 18:04:39 1.838147 2.286251 FIRE: 16 18:04:39 1.741046 2.218852 FIRE: 17 18:04:39 1.625676 2.230493 FIRE: 18 18:04:39 1.500373 2.238934 FIRE: 19 18:04:39 1.372189 2.239385 FIRE: 20 18:04:39 1.246114 2.226005 FIRE: 21 18:04:39 1.112549 2.187782 FIRE: 22 18:04:39 0.973691 2.109128 FIRE: 23 18:04:39 0.831012 1.970578 FIRE: 24 18:04:39 0.686246 1.756552 FIRE: 25 18:04:39 0.542881 1.467428 FIRE: 26 18:04:39 0.406909 1.117448 FIRE: 27 18:04:39 0.286134 0.968224 FIRE: 28 18:04:39 0.187593 0.825685 FIRE: 29 18:04:39 0.116834 0.605145 FIRE: 30 18:04:39 0.078882 0.346212 FIRE: 31 18:04:39 0.075379 0.611340 FIRE: 32 18:04:39 0.073189 0.598452 FIRE: 33 18:04:39 0.069003 0.573228 FIRE: 34 18:04:39 0.063186 0.536707 FIRE: 35 18:04:39 0.056237 0.490296 FIRE: 36 18:04:39 0.048733 0.435612 FIRE: 37 18:04:39 0.041278 0.374329 FIRE: 38 18:04:39 0.034448 0.308035 FIRE: 39 18:04:39 0.028238 0.230660 FIRE: 40 18:04:39 0.023625 0.142045 FIRE: 41 18:04:39 0.021750 0.042323 FIRE: 42 18:04:39 0.023231 0.074023 FIRE: 43 18:04:39 0.023190 0.073338 FIRE: 44 18:04:39 0.023111 0.071974 FIRE: 45 18:04:39 0.022995 0.069947 FIRE: 46 18:04:39 0.022849 0.067278 FIRE: 47 18:04:39 0.022677 0.063996 FIRE: 48 18:04:39 0.022486 0.060135 FIRE: 49 18:04:39 0.022283 0.055739 FIRE: 50 18:04:39 0.022055 0.050314 FIRE: 51 18:04:39 0.021811 0.043722 FIRE: 52 18:04:39 0.021566 0.035857 FIRE: 53 18:04:39 0.021344 0.026694 FIRE: 54 18:04:39 0.021175 0.016481 FIRE: 55 18:04:39 0.021093 0.023319 FIRE: 56 18:04:39 0.021106 0.034882 FIRE: 57 18:04:39 0.021103 0.034658 FIRE: 58 18:04:39 0.021099 0.034211 FIRE: 59 18:04:39 0.021092 0.033545 FIRE: 60 18:04:39 0.021083 0.032667 FIRE: 61 18:04:39 0.021073 0.031585 FIRE: 62 18:04:39 0.021061 0.030307 FIRE: 63 18:04:39 0.021048 0.028848 FIRE: 64 18:04:39 0.021033 0.027038 FIRE: 65 18:04:39 0.021016 0.024825 FIRE: 66 18:04:39 0.020997 0.022163 FIRE: 67 18:04:39 0.020978 0.019017 FIRE: 68 18:04:39 0.020958 0.015386 FIRE: 69 18:04:39 0.020940 0.011334 FIRE: 70 18:04:39 0.020924 0.009107 FIRE: 71 18:04:39 0.020910 0.008152 FIRE: 72 18:04:39 0.020898 0.007820 FIRE: 73 18:04:39 0.020886 0.007887 FIRE: 74 18:04:39 0.020874 0.007026 FIRE: 75 18:04:39 0.020862 0.006361 FIRE: 76 18:04:39 0.020855 0.005184 FIRE: 77 18:04:39 0.020859 0.002688 FIRE: 78 18:04:39 0.020859 0.002662 FIRE: 79 18:04:39 0.020859 0.002612 FIRE: 80 18:04:39 0.020858 0.002538 FIRE: 81 18:04:39 0.020858 0.002525 FIRE: 82 18:04:39 0.020857 0.002533 FIRE: 83 18:04:39 0.020856 0.002527 FIRE: 84 18:04:39 0.020856 0.002500 FIRE: 85 18:04:39 0.020855 0.002436 FIRE: 86 18:04:39 0.020854 0.002313 FIRE: 87 18:04:39 0.020853 0.002099 FIRE: 88 18:04:39 0.020852 0.001760 FIRE: 89 18:04:39 0.020852 0.001257 FIRE: 90 18:04:39 0.020851 0.000569 Step Time Energy fmax FIRE: 0 18:04:39 0.671920 3.201902 FIRE: 1 18:04:39 328.052953 323.061668 FIRE: 2 18:04:39 1306.824172 1117.651010 FIRE: 3 18:04:39 1010.009272 1180.538590 FIRE: 4 18:04:39 15857.425522 17991.715977 FIRE: 5 18:04:39 256.192474 301.384903 FIRE: 6 18:04:39 1.448528 3.503432 FIRE: 7 18:04:39 0.674902 3.214500 FIRE: 8 18:04:39 0.670854 3.198131 FIRE: 9 18:04:39 0.668732 3.190623 FIRE: 10 18:04:39 0.665565 3.179407 FIRE: 11 18:04:39 0.661370 3.164528 FIRE: 12 18:04:39 0.656169 3.146045 FIRE: 13 18:04:39 0.649988 3.124030 FIRE: 14 18:04:39 0.642857 3.098568 FIRE: 15 18:04:39 0.633908 3.066502 FIRE: 16 18:04:39 0.622789 3.026500 FIRE: 17 18:04:39 0.609115 2.977043 FIRE: 18 18:04:39 0.592469 2.916432 FIRE: 19 18:04:39 0.572420 2.842817 FIRE: 20 18:04:39 0.548553 2.754253 FIRE: 21 18:04:39 0.520505 2.648791 FIRE: 22 18:04:39 0.488027 2.524618 FIRE: 23 18:04:39 0.451054 2.380257 FIRE: 24 18:04:39 0.409794 2.214814 FIRE: 25 18:04:39 0.364822 2.028281 FIRE: 26 18:04:39 0.317170 1.821863 FIRE: 27 18:04:39 0.268375 1.598249 FIRE: 28 18:04:39 0.220478 1.361695 FIRE: 29 18:04:39 0.175921 1.117675 FIRE: 30 18:04:39 0.137347 0.871930 FIRE: 31 18:04:39 0.107270 0.629060 FIRE: 32 18:04:39 0.087582 0.391537 FIRE: 33 18:04:39 0.078842 0.264897 FIRE: 34 18:04:39 0.079870 0.348924 FIRE: 35 18:04:39 0.078526 0.263195 FIRE: 36 18:04:39 0.077932 0.260363 FIRE: 37 18:04:39 0.077071 0.256425 FIRE: 38 18:04:39 0.075957 0.251414 FIRE: 39 18:04:39 0.074607 0.245367 FIRE: 40 18:04:39 0.073041 0.238334 FIRE: 41 18:04:39 0.071281 0.230373 FIRE: 42 18:04:39 0.069140 0.220565 FIRE: 43 18:04:39 0.066580 0.208618 FIRE: 44 18:04:39 0.063575 0.194242 FIRE: 45 18:04:39 0.060123 0.197870 FIRE: 46 18:04:39 0.056252 0.204098 FIRE: 47 18:04:39 0.052035 0.210202 FIRE: 48 18:04:39 0.047592 0.215376 FIRE: 49 18:04:39 0.043091 0.218291 FIRE: 50 18:04:39 0.038727 0.216905 FIRE: 51 18:04:39 0.034685 0.208375 FIRE: 52 18:04:39 0.031100 0.189329 FIRE: 53 18:04:39 0.028042 0.156658 FIRE: 54 18:04:39 0.025573 0.113279 FIRE: 55 18:04:39 0.023860 0.099172 FIRE: 56 18:04:39 0.023229 0.077981 FIRE: 57 18:04:39 0.023165 0.076872 FIRE: 58 18:04:39 0.023040 0.074671 FIRE: 59 18:04:39 0.022863 0.071414 FIRE: 60 18:04:39 0.022643 0.067154 FIRE: 61 18:04:39 0.022393 0.061961 FIRE: 62 18:04:39 0.022127 0.055922 FIRE: 63 18:04:39 0.021859 0.049137 FIRE: 64 18:04:39 0.021579 0.040909 FIRE: 65 18:04:39 0.021309 0.031142 FIRE: 66 18:04:39 0.021080 0.025357 FIRE: 67 18:04:39 0.020930 0.020841 FIRE: 68 18:04:39 0.020890 0.012997 FIRE: 69 18:04:39 0.020889 0.012796 FIRE: 70 18:04:39 0.020886 0.012397 FIRE: 71 18:04:39 0.020883 0.011806 FIRE: 72 18:04:39 0.020879 0.011033 FIRE: 73 18:04:39 0.020874 0.010089 FIRE: 74 18:04:39 0.020870 0.008990 FIRE: 75 18:04:39 0.020865 0.007753 FIRE: 76 18:04:39 0.020860 0.006249 FIRE: 77 18:04:39 0.020856 0.004455 FIRE: 78 18:04:39 0.020852 0.002365 FIRE: 79 18:04:39 0.020851 0.000692 .Global seed for "test/optimize/test_fire.py:test_fire" was: 9455 optimize/test_fire2.py Step Time Energy fmax FIRE2: 0 18:04:39 0.671920 3.201902 FIRE2: 1 18:04:39 0.515629 2.629862 FIRE2: 2 18:04:39 0.311480 1.794411 FIRE2: 3 18:04:39 0.160385 1.015757 FIRE2: 4 18:04:39 0.091206 0.415417 FIRE2: 5 18:04:39 0.075082 0.317576 FIRE2: 6 18:04:39 0.073569 0.273929 FIRE2: 7 18:04:39 0.071582 0.264862 FIRE2: 8 18:04:39 0.068750 0.251600 FIRE2: 9 18:04:39 0.065235 0.234549 FIRE2: 10 18:04:39 0.061232 0.214245 FIRE2: 11 18:04:39 0.056946 0.191342 FIRE2: 12 18:04:39 0.052579 0.166620 FIRE2: 13 18:04:39 0.048309 0.163723 FIRE2: 14 18:04:39 0.044272 0.172640 FIRE2: 15 18:04:39 0.040552 0.178049 FIRE2: 16 18:04:39 0.037178 0.178531 FIRE2: 17 18:04:39 0.034135 0.172886 FIRE2: 18 18:04:39 0.031389 0.160473 FIRE2: 19 18:04:39 0.028917 0.141446 FIRE2: 20 18:04:39 0.026723 0.116759 FIRE2: 21 18:04:39 0.024842 0.088049 FIRE2: 22 18:04:39 0.023317 0.063032 FIRE2: 23 18:04:39 0.022177 0.048442 FIRE2: 24 18:04:39 0.021412 0.031773 FIRE2: 25 18:04:39 0.020980 0.014361 FIRE2: 26 18:04:39 0.020859 0.005206 FIRE2: 27 18:04:39 0.020857 0.005605 FIRE2: 28 18:04:39 0.020857 0.005561 FIRE2: 29 18:04:39 0.020857 0.005494 FIRE2: 30 18:04:39 0.020856 0.005406 FIRE2: 31 18:04:39 0.020856 0.005297 FIRE2: 32 18:04:39 0.020856 0.005167 FIRE2: 33 18:04:39 0.020856 0.005016 FIRE2: 34 18:04:39 0.020855 0.004847 FIRE2: 35 18:04:39 0.020855 0.004659 FIRE2: 36 18:04:39 0.020855 0.004453 FIRE2: 37 18:04:39 0.020855 0.004230 FIRE2: 38 18:04:39 0.020854 0.003993 FIRE2: 39 18:04:39 0.020854 0.003741 FIRE2: 40 18:04:39 0.020854 0.003477 FIRE2: 41 18:04:39 0.020853 0.003202 FIRE2: 42 18:04:39 0.020853 0.002918 FIRE2: 43 18:04:39 0.020853 0.002626 FIRE2: 44 18:04:39 0.020852 0.002330 FIRE2: 45 18:04:39 0.020852 0.002031 FIRE2: 46 18:04:39 0.020852 0.001732 FIRE2: 47 18:04:39 0.020852 0.001437 FIRE2: 48 18:04:39 0.020851 0.001136 FIRE2: 49 18:04:39 0.020851 0.000992 Step Time Energy fmax FIRE2: 0 18:04:39 0.671920 3.201902 FIRE2: 1 18:04:39 0.221948 1.355277 FIRE2: 2 18:04:39 0.229595 0.804116 FIRE2: 3 18:04:39 0.137712 0.475664 FIRE2: 4 18:04:39 0.106949 0.362421 FIRE2: 5 18:04:39 0.069404 0.249028 FIRE2: 6 18:04:39 0.049913 0.376382 FIRE2: 7 18:04:39 0.050641 0.339832 FIRE2: 8 18:04:39 0.049602 0.329717 FIRE2: 9 18:04:39 0.047729 0.310931 FIRE2: 10 18:04:39 0.045056 0.282828 FIRE2: 11 18:04:39 0.041794 0.246280 FIRE2: 12 18:04:39 0.038246 0.203463 FIRE2: 13 18:04:39 0.034704 0.157623 FIRE2: 14 18:04:39 0.031378 0.112806 FIRE2: 15 18:04:39 0.028381 0.073344 FIRE2: 16 18:04:39 0.025775 0.061845 FIRE2: 17 18:04:39 0.023633 0.051881 FIRE2: 18 18:04:39 0.022064 0.042361 FIRE2: 19 18:04:39 0.021169 0.030411 FIRE2: 20 18:04:39 0.020906 0.010600 FIRE2: 21 18:04:39 0.020911 0.014986 FIRE2: 22 18:04:39 0.020910 0.014859 FIRE2: 23 18:04:39 0.020908 0.014620 FIRE2: 24 18:04:39 0.020905 0.014254 FIRE2: 25 18:04:39 0.020900 0.013760 FIRE2: 26 18:04:39 0.020895 0.013145 FIRE2: 27 18:04:39 0.020890 0.012422 FIRE2: 28 18:04:39 0.020885 0.011606 FIRE2: 29 18:04:39 0.020879 0.010710 FIRE2: 30 18:04:39 0.020874 0.009748 FIRE2: 31 18:04:39 0.020869 0.008730 FIRE2: 32 18:04:39 0.020865 0.007668 FIRE2: 33 18:04:39 0.020862 0.006575 FIRE2: 34 18:04:39 0.020859 0.005466 FIRE2: 35 18:04:39 0.020857 0.004365 FIRE2: 36 18:04:39 0.020855 0.003308 FIRE2: 37 18:04:39 0.020854 0.002344 FIRE2: 38 18:04:39 0.020853 0.001518 FIRE2: 39 18:04:39 0.020852 0.001269 FIRE2: 40 18:04:39 0.020852 0.000913 .Global seed for "test/optimize/test_fire2.py:test_fire2" was: 8455 optimize/test_maxstep.py Step Time Energy fmax MDMin: 0 18:04:39 0.000000 173.205081 MDMin: 1 18:04:39 0.000000 153.205081 .Global seed for "test/optimize/test_maxstep.py:test_mdmin_maxstep" was: 368 optimize/test_minimahop.py s optimize/test_nsteps.py Step Time Energy fmax BFGS: 0 18:04:39 0.121392 0.761798 .Global seed for "test/optimize/test_nsteps.py:test_nsteps" was: 2569 Step Time Energy fmax BFGS: 0 18:04:39 0.121392 0.761798 BFGS: 1 18:04:39 0.101961 0.672671 .Global seed for "test/optimize/test_nsteps.py:test_nsteps" was: 2569 Step Time Energy fmax BFGS: 0 18:04:39 0.121392 0.761798 BFGS: 1 18:04:39 0.101961 0.672671 BFGS: 2 18:04:39 0.022522 0.192380 BFGS: 3 18:04:39 0.018866 0.182617 BFGS: 4 18:04:39 0.016902 0.165989 .Global seed for "test/optimize/test_nsteps.py:test_nsteps" was: 2569 optimize/test_optimize_stepwise.py Step Time Energy fmax BFGS: 0 18:04:39 0.178540 0.973147 BFGS: 1 18:04:39 0.147103 0.845210 .Global seed for "test/optimize/test_optimize_stepwise.py:test_irun_start" was: 5641 Step Time Energy fmax BFGS: 0 18:04:39 0.178540 0.973147 BFGS: 1 18:04:39 0.147103 0.845210 BFGS: 2 18:04:39 0.030918 0.246587 .Global seed for "test/optimize/test_optimize_stepwise.py:test_attach_trajectory" was: 8632 optimize/test_optimizer_restart.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_optimizers_restart_BFGS_0 Step Time Energy fmax BFGS: 0 18:04:39 0.022052 2.460414 BFGS: 1 18:04:39 0.616831 14.714312 BFGS: 2 18:04:39 0.000470 0.345595 BFGS: 3 18:04:39 -0.000128 0.047532 BFGS: 4 18:04:39 -0.000363 0.072774 BFGS: 5 18:04:40 -0.000658 0.147263 BFGS: 6 18:04:40 -0.000853 0.107971 BFGS: 7 18:04:40 -0.000921 0.027543 BFGS: 8 18:04:40 -0.000947 0.018168 BFGS: 9 18:04:40 -0.000981 0.056159 BFGS: 10 18:04:40 -0.001023 0.070673 BFGS: 11 18:04:40 -0.001051 0.043094 BFGS: 12 18:04:40 -0.001060 0.009042 BFGS: 13 18:04:40 -0.001063 0.007985 BFGS: 14 18:04:40 -0.001067 0.021864 BFGS: 15 18:04:40 -0.001074 0.030240 BFGS: 16 18:04:40 -0.001079 0.022673 BFGS: 17 18:04:40 -0.001081 0.007552 BFGS: 18 18:04:40 -0.001081 0.000832 Step Time Energy fmax BFGS: 0 18:04:40 0.022052 2.460414 BFGS: 1 18:04:40 0.616831 14.714312 BFGS: 2 18:04:40 0.000470 0.345595 Step Time Energy fmax BFGS: 0 18:04:40 0.000470 0.345595 BFGS: 1 18:04:40 -0.000128 0.047532 BFGS: 2 18:04:40 -0.000363 0.072774 BFGS: 3 18:04:40 -0.000658 0.147263 BFGS: 4 18:04:40 -0.000853 0.107971 BFGS: 5 18:04:40 -0.000921 0.027543 BFGS: 6 18:04:40 -0.000947 0.018168 BFGS: 7 18:04:40 -0.000981 0.056159 BFGS: 8 18:04:40 -0.001023 0.070673 BFGS: 9 18:04:40 -0.001051 0.043094 BFGS: 10 18:04:40 -0.001060 0.009042 BFGS: 11 18:04:40 -0.001063 0.007985 BFGS: 12 18:04:40 -0.001067 0.021864 BFGS: 13 18:04:40 -0.001074 0.030240 BFGS: 14 18:04:40 -0.001079 0.022673 BFGS: 15 18:04:40 -0.001081 0.007552 BFGS: 16 18:04:40 -0.001081 0.000832 .Global seed for "test/optimize/test_optimizer_restart.py:test_optimizers_restart" was: 1609 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_optimizers_restart_CellAw0 Step Time Energy fmax smax volume CellAwareBFGS: 0 18:04:40 0.022052 0.048732 0.018113 135.834624 CellAwareBFGS: 1 18:04:40 0.000568 0.053841 0.002732 133.144391 CellAwareBFGS: 2 18:04:40 -0.000071 0.047763 0.000014 133.476909 CellAwareBFGS: 3 18:04:40 -0.000285 0.041000 0.000442 133.528105 CellAwareBFGS: 4 18:04:40 -0.000815 0.016414 0.000777 133.564742 CellAwareBFGS: 5 18:04:40 -0.000890 0.015610 0.000306 133.506284 CellAwareBFGS: 6 18:04:40 -0.000922 0.015615 0.000079 133.460108 CellAwareBFGS: 7 18:04:40 -0.000958 0.013581 0.000366 133.423986 CellAwareBFGS: 8 18:04:40 -0.001010 0.009358 0.000541 133.402363 CellAwareBFGS: 9 18:04:40 -0.001045 0.006162 0.000373 133.423135 CellAwareBFGS: 10 18:04:40 -0.001057 0.005426 0.000096 133.457049 CellAwareBFGS: 11 18:04:40 -0.001060 0.005108 0.000052 133.473723 CellAwareBFGS: 12 18:04:40 -0.001065 0.004337 0.000152 133.486817 Step Time Energy fmax smax volume CellAwareBFGS: 0 18:04:40 0.022052 0.048732 0.018113 135.834624 CellAwareBFGS: 1 18:04:40 0.000568 0.053841 0.002732 133.144391 CellAwareBFGS: 2 18:04:40 -0.000071 0.047763 0.000014 133.476909 Step Time Energy fmax smax volume CellAwareBFGS: 0 18:04:40 -0.000071 0.047763 0.000014 133.476909 CellAwareBFGS: 1 18:04:41 -0.000285 0.041000 0.000442 133.528105 CellAwareBFGS: 2 18:04:41 -0.000815 0.016414 0.000777 133.564742 CellAwareBFGS: 3 18:04:41 -0.000890 0.015610 0.000306 133.506284 CellAwareBFGS: 4 18:04:41 -0.000922 0.015615 0.000079 133.460108 CellAwareBFGS: 5 18:04:41 -0.000958 0.013581 0.000366 133.423986 CellAwareBFGS: 6 18:04:41 -0.001010 0.009358 0.000541 133.402363 CellAwareBFGS: 7 18:04:41 -0.001045 0.006162 0.000373 133.423135 CellAwareBFGS: 8 18:04:41 -0.001057 0.005426 0.000096 133.457049 CellAwareBFGS: 9 18:04:41 -0.001060 0.005108 0.000052 133.473723 CellAwareBFGS: 10 18:04:41 -0.001065 0.004337 0.000152 133.486817 .Global seed for "test/optimize/test_optimizer_restart.py:test_optimizers_restart" was: 1609 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_optimizers_restart_BFGSLi0 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:41 0.022052 2.4604 BFGSLineSearch: 1[ 2] 18:04:41 0.000331 0.1042 BFGSLineSearch: 2[ 4] 18:04:41 -0.000181 0.2278 BFGSLineSearch: 3[ 6] 18:04:41 -0.000852 0.0174 BFGSLineSearch: 4[ 9] 18:04:41 -0.000990 0.0517 BFGSLineSearch: 5[ 10] 18:04:41 -0.001039 0.0120 BFGSLineSearch: 6[ 11] 18:04:41 -0.001047 0.0062 BFGSLineSearch: 7[ 13] 18:04:41 -0.001055 0.0142 BFGSLineSearch: 8[ 15] 18:04:41 -0.001070 0.0157 BFGSLineSearch: 9[ 17] 18:04:41 -0.001081 0.0007 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:41 0.022052 2.4604 BFGSLineSearch: 1[ 2] 18:04:41 0.000331 0.1042 BFGSLineSearch: 2[ 4] 18:04:41 -0.000181 0.2278 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:41 -0.000181 0.2278 BFGSLineSearch: 1[ 1] 18:04:41 -0.000464 0.0354 BFGSLineSearch: 2[ 3] 18:04:41 -0.000724 0.1823 BFGSLineSearch: 3[ 5] 18:04:41 -0.000936 0.0151 BFGSLineSearch: 4[ 8] 18:04:41 -0.001046 0.0229 BFGSLineSearch: 5[ 9] 18:04:41 -0.001056 0.0055 BFGSLineSearch: 6[ 11] 18:04:41 -0.001065 0.0139 BFGSLineSearch: 7[ 13] 18:04:41 -0.001078 0.0107 BFGSLineSearch: 8[ 14] 18:04:42 -0.001080 0.0049 xGlobal seed for "test/optimize/test_optimizer_restart.py:test_optimizers_restart" was: 1609 optimize/test_optimizers.py Step Time Energy fmax MDMin: 0 18:04:42 0.499662 1.927635 MDMin: 1 18:04:42 0.319053 1.340348 MDMin: 2 18:04:42 0.087122 0.428446 MDMin: 3 18:04:42 0.044456 0.322053 MDMin: 4 18:04:42 0.039156 0.276102 MDMin: 5 18:04:42 0.029133 0.157936 MDMin: 6 18:04:42 0.023944 0.054193 MDMin: 7 18:04:42 0.022737 0.036942 MDMin: 8 18:04:42 0.021693 0.024340 MDMin: 9 18:04:42 0.021011 0.011203 MDMin: 10 18:04:42 0.020884 0.009166 MDMin: fmax=0.00917 eopt=0.002610 err=4.106256e-06 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax FIRE: 0 18:04:42 0.499662 1.927635 FIRE: 1 18:04:42 0.401561 1.613894 FIRE: 2 18:04:42 0.259920 1.139047 FIRE: 3 18:04:42 0.135762 0.663166 FIRE: 4 18:04:42 0.063716 0.251187 FIRE: 5 18:04:42 0.052898 0.348924 FIRE: 6 18:04:42 0.052199 0.343499 FIRE: 7 18:04:42 0.050845 0.332799 FIRE: 8 18:04:42 0.048923 0.317113 FIRE: 9 18:04:42 0.046549 0.296855 FIRE: 10 18:04:42 0.043866 0.272549 FIRE: 11 18:04:42 0.041028 0.244803 FIRE: 12 18:04:42 0.038187 0.214297 FIRE: 13 18:04:42 0.035214 0.178261 FIRE: 14 18:04:42 0.032312 0.136915 FIRE: 15 18:04:42 0.029730 0.091431 FIRE: 16 18:04:42 0.027686 0.078530 FIRE: 17 18:04:42 0.026258 0.101388 FIRE: 18 18:04:42 0.025308 0.117490 FIRE: 19 18:04:42 0.024569 0.119333 FIRE: 20 18:04:42 0.023845 0.104800 FIRE: 21 18:04:42 0.023206 0.086508 FIRE: 22 18:04:42 0.023040 0.069556 FIRE: 23 18:04:42 0.022968 0.068178 FIRE: 24 18:04:42 0.022830 0.065458 FIRE: 25 18:04:42 0.022635 0.061467 FIRE: 26 18:04:42 0.022398 0.056310 FIRE: 27 18:04:42 0.022135 0.050127 FIRE: 28 18:04:42 0.021864 0.043092 FIRE: 29 18:04:42 0.021605 0.035408 FIRE: 30 18:04:42 0.021351 0.026992 FIRE: 31 18:04:42 0.021131 0.019400 FIRE: 32 18:04:42 0.020982 0.012864 FIRE: 33 18:04:42 0.020932 0.013908 FIRE: 34 18:04:42 0.020931 0.013727 FIRE: 35 18:04:42 0.020928 0.013369 FIRE: 36 18:04:42 0.020925 0.012841 FIRE: 37 18:04:42 0.020920 0.012154 FIRE: 38 18:04:42 0.020915 0.011321 FIRE: 39 18:04:42 0.020909 0.010362 FIRE: 40 18:04:42 0.020903 0.009299 FIRE: fmax=0.00930 eopt=0.002613 err=6.528158e-06 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax LBFGS: 0 18:04:42 0.499662 1.927635 LBFGS: 1 18:04:42 0.364398 1.492065 LBFGS: 2 18:04:42 0.091935 0.448059 LBFGS: 3 18:04:42 0.053779 0.195505 LBFGS: 4 18:04:42 0.047969 0.239021 LBFGS: 5 18:04:42 0.044450 0.249164 LBFGS: 6 18:04:42 0.034903 0.221707 LBFGS: 7 18:04:42 0.028112 0.141841 LBFGS: 8 18:04:42 0.025026 0.100060 LBFGS: 9 18:04:42 0.024261 0.079409 LBFGS: 10 18:04:42 0.023740 0.073331 LBFGS: 11 18:04:42 0.022873 0.066765 LBFGS: 12 18:04:42 0.021968 0.044179 LBFGS: 13 18:04:42 0.021438 0.044210 LBFGS: 14 18:04:42 0.021253 0.037007 LBFGS: 15 18:04:42 0.021142 0.030047 LBFGS: 16 18:04:42 0.021001 0.021566 LBFGS: 17 18:04:42 0.020892 0.011917 LBFGS: 18 18:04:42 0.020855 0.003385 LBFGS: fmax=0.00338 eopt=0.002607 err=5.308066e-07 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax LBFGSLineSearch: 0 18:04:42 0.499662 1.927635 LBFGSLineSearch: 1 18:04:42 0.085087 0.373584 LBFGSLineSearch: 2 18:04:42 0.059585 0.220334 LBFGSLineSearch: 3 18:04:42 0.052349 0.262736 LBFGSLineSearch: 4 18:04:42 0.043732 0.305467 LBFGSLineSearch: 5 18:04:42 0.026498 0.099660 LBFGSLineSearch: 6 18:04:42 0.022715 0.066993 LBFGSLineSearch: 7 18:04:42 0.022194 0.049886 LBFGSLineSearch: 8 18:04:42 0.021867 0.050666 LBFGSLineSearch: 9 18:04:42 0.020883 0.009183 LBFGSLineSearch: fmax=0.00918 eopt=0.002610 err=4.017160e-06 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:42 0.499662 1.9276 BFGSLineSearch: 1[ 1] 18:04:42 0.062082 0.3248 BFGSLineSearch: 2[ 3] 18:04:42 0.029244 0.1254 BFGSLineSearch: 3[ 5] 18:04:42 0.022878 0.0575 BFGSLineSearch: 4[ 7] 18:04:42 0.020937 0.0180 BFGSLineSearch: 5[ 8] 18:04:42 0.020857 0.0048 BFGSLineSearch: fmax=0.00480 eopt=0.002607 err=8.295435e-07 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax BFGS: 0 18:04:42 0.499662 1.927635 BFGS: 1 18:04:42 0.364398 1.492065 BFGS: 2 18:04:42 0.091935 0.448059 BFGS: 3 18:04:42 0.053779 0.195505 BFGS: 4 18:04:42 0.047969 0.239021 BFGS: 5 18:04:42 0.044450 0.249164 BFGS: 6 18:04:42 0.034903 0.221707 BFGS: 7 18:04:42 0.028112 0.141841 BFGS: 8 18:04:42 0.025026 0.100060 BFGS: 9 18:04:42 0.024261 0.079409 BFGS: 10 18:04:42 0.023740 0.073331 BFGS: 11 18:04:42 0.022873 0.066765 BFGS: 12 18:04:42 0.021968 0.044179 BFGS: 13 18:04:42 0.021438 0.044210 BFGS: 14 18:04:42 0.021253 0.037007 BFGS: 15 18:04:42 0.021142 0.030047 BFGS: 16 18:04:42 0.021001 0.021566 BFGS: 17 18:04:42 0.020892 0.011917 BFGS: 18 18:04:42 0.020855 0.003385 BFGS: fmax=0.00338 eopt=0.002607 err=5.308066e-07 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax GoodOldQuasiNewton: 0 18:04:42 0.499662 1.927635 new radius 0.024495 eigenvalues 20.00 20.00 20.00 Corrected Newton step: abs(D) = 0.16 Abs Gbar estimate 7.6959055402334 GoodOldQuasiNewton: 1 18:04:42 0.424509 1.688205 energies 0.42450886334476223 0.4996620325545731 energy change; actual: -0.075153 estimated: -0.073953 Energy prediction factor 0.016235578764505876 Force prediction factor -0.21231851798400478 Scale factors 2.744000 0.364431 new radius 0.067214 eigenvalues 14.03 20.00 20.00 Corrected Newton step: abs(D) = 0.19 Abs Gbar estimate 3.437492462515368 GoodOldQuasiNewton: 2 18:04:42 0.261610 1.160576 energies 0.2616104322662469 0.42450886334476223 energy change; actual: -0.162898 estimated: -0.158853 Energy prediction factor 0.025466780721263182 Force prediction factor -0.16109468062681237 Scale factors 2.744000 0.364431 new radius 0.184435 eigenvalues 11.87 20.00 20.00 Newton step Abs Gbar estimate 4.930380657631324e-32 GoodOldQuasiNewton: 3 18:04:42 0.060473 0.334064 energies 0.06047307450337236 0.2616104322662469 energy change; actual: -0.201137 estimated: -0.162543 Energy prediction factor 0.2374379189055278 Force prediction factor -0.33873971599963404 Scale factors 1.400000 0.364431 new radius 0.258209 eigenvalues 8.31 20.00 20.00 Newton step Abs Gbar estimate 3.009265538105056e-36 GoodOldQuasiNewton: 4 18:04:42 0.035300 0.119367 energies 0.035300431920671116 0.06047307450337236 energy change; actual: -0.025173 estimated: -0.020217 Energy prediction factor 0.24513515224114357 Force prediction factor -0.12925593263051302 Scale factors 1.400000 0.364431 new radius 0.361493 eigenvalues 5.92 20.00 20.00 Newton step Abs Gbar estimate 4.044959930609742e-59 GoodOldQuasiNewton: 5 18:04:42 0.030458 0.140469 energies 0.03045846995824597 0.035300431920671116 energy change; actual: -0.004842 estimated: -0.003387 Energy prediction factor 0.42976101895234353 Force prediction factor 0.12957424595037828 Scale factors 1.000000 0.510204 new radius 0.361493 eigenvalues 3.75 18.65 20.00 Newton step Abs Gbar estimate 1.9259593317460064e-34 GoodOldQuasiNewton: 6 18:04:42 0.026264 0.123329 energies 0.026263763741788182 0.03045846995824597 energy change; actual: -0.004195 estimated: -0.002868 Energy prediction factor 0.4627258271759662 Force prediction factor -0.12241057820834007 Scale factors 1.000000 0.364431 new radius 0.361493 eigenvalues 2.59 14.98 20.00 Newton step Abs Gbar estimate 4.775445800215543e-38 GoodOldQuasiNewton: 7 18:04:42 0.022974 0.066574 energies 0.022974143543892822 0.026263763741788182 energy change; actual: -0.003290 estimated: -0.002493 Energy prediction factor 0.31974182277532814 Force prediction factor -0.3876418806497991 Scale factors 1.400000 0.364431 new radius 0.506090 eigenvalues 2.38 11.12 20.00 Newton step Abs Gbar estimate 1.7922284000240088e-58 GoodOldQuasiNewton: 8 18:04:42 0.021791 0.033958 energies 0.021791038579765498 0.022974143543892822 energy change; actual: -0.001183 estimated: -0.000898 Energy prediction factor 0.3182070825405323 Force prediction factor -0.24657606398004522 Scale factors 1.400000 0.364431 new radius 0.708526 eigenvalues 2.43 7.60 19.75 Newton step Abs Gbar estimate 1.2037062152420224e-35 GoodOldQuasiNewton: 9 18:04:42 0.021330 0.029691 energies 0.021330139363501033 0.021791038579765498 energy change; actual: -0.000461 estimated: -0.000333 Energy prediction factor 0.3859089176178663 Force prediction factor -0.1193213059566829 Scale factors 1.400000 0.364431 new radius 0.991937 eigenvalues 2.35 5.36 17.38 Newton step Abs Gbar estimate 1.8367099231598242e-40 GoodOldQuasiNewton: 10 18:04:42 0.021050 0.022799 energies 0.02105042305114324 0.021330139363501033 energy change; actual: -0.000280 estimated: -0.000201 Energy prediction factor 0.3944856453926797 Force prediction factor -0.27723747737378873 Scale factors 1.400000 0.364431 new radius 1.388712 eigenvalues 2.16 4.48 13.94 Newton step Abs Gbar estimate 1.493523666686674e-59 GoodOldQuasiNewton: 11 18:04:42 0.020900 0.013930 energies 0.020900146377837103 0.02105042305114324 energy change; actual: -0.000150 estimated: -0.000116 Energy prediction factor 0.2948834723124443 Force prediction factor -0.43150308542002563 Scale factors 1.400000 0.364431 new radius 1.944196 eigenvalues 2.04 4.58 10.63 Newton step Abs Gbar estimate 3.982729777831131e-59 GoodOldQuasiNewton: 12 18:04:42 0.020860 0.005943 GoodOldQuasiNewton: fmax=0.00594 eopt=0.002607 err=1.136351e-06 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax GPMin: 0 18:04:42 0.499662 1.927635 GPMin: 1 18:04:42 0.093103 0.609455 GPMin: 2 18:04:42 0.031670 0.187698 GPMin: 3 18:04:42 0.024477 0.085030 GPMin: 4 18:04:42 0.020891 0.010534 GPMin: 5 18:04:42 0.020867 0.007148 GPMin: fmax=0.00715 eopt=0.002608 err=2.012237e-06 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax SciPyFminCG: 0 18:04:42 0.499662 1.927635 SciPyFminCG: 1 18:04:42 0.085087 0.373584 SciPyFminCG: 2 18:04:42 0.036681 0.208011 SciPyFminCG: 3 18:04:42 0.023657 0.058000 SciPyFminCG: 4 18:04:42 0.021010 0.018027 SciPyFminCG: 5 18:04:42 0.020901 0.010409 SciPyFminCG: 6 18:04:42 0.020858 0.003378 SciPyFminCG: fmax=0.00338 eopt=0.002607 err=8.926028e-07 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax SciPyFminBFGS: 0 18:04:42 0.499662 1.927635 SciPyFminBFGS: 1 18:04:42 0.364398 1.492065 SciPyFminBFGS: 2 18:04:42 0.159790 0.769981 SciPyFminBFGS: 3 18:04:42 0.059055 0.219757 SciPyFminBFGS: 4 18:04:42 0.047894 0.223623 SciPyFminBFGS: 5 18:04:42 0.044982 0.238468 SciPyFminBFGS: 6 18:04:42 0.039966 0.233720 SciPyFminBFGS: 7 18:04:42 0.032147 0.190097 SciPyFminBFGS: 8 18:04:42 0.026030 0.108531 SciPyFminBFGS: 9 18:04:42 0.024587 0.094006 SciPyFminBFGS: 10 18:04:42 0.023821 0.070044 SciPyFminBFGS: 11 18:04:42 0.023383 0.069455 SciPyFminBFGS: 12 18:04:42 0.022676 0.062149 SciPyFminBFGS: 13 18:04:42 0.021731 0.041376 SciPyFminBFGS: 14 18:04:42 0.021332 0.041253 SciPyFminBFGS: 15 18:04:42 0.021152 0.033576 SciPyFminBFGS: 16 18:04:42 0.021067 0.026847 SciPyFminBFGS: 17 18:04:42 0.020960 0.018436 SciPyFminBFGS: 18 18:04:42 0.020881 0.010042 SciPyFminBFGS: 19 18:04:42 0.020854 0.003048 SciPyFminBFGS: fmax=0.00305 eopt=0.002607 err=3.916712e-07 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 PreconLBFGS: 0 18:04:42 0.499662 1.9276 PreconLBFGS: 1 18:04:42 0.313437 1.3213 PreconLBFGS: 2 18:04:42 0.238906 1.2761 PreconLBFGS: 3 18:04:42 0.173792 1.0306 PreconLBFGS: 4 18:04:42 0.112203 0.7124 PreconLBFGS: 5 18:04:42 0.074023 0.5475 PreconLBFGS: 6 18:04:42 0.036593 0.2970 PreconLBFGS: 7 18:04:42 0.026774 0.1518 PreconLBFGS: 8 18:04:42 0.022572 0.0723 PreconLBFGS: 9 18:04:42 0.021148 0.0266 PreconLBFGS: 10 18:04:42 0.020932 0.0157 PreconLBFGS: 11 18:04:42 0.020889 0.0083 PreconLBFGS: fmax=0.00828 eopt=0.002611 err=4.724702e-06 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 PreconFIRE: 0 18:04:42 0.499662 1.9276 PreconFIRE: 1 18:04:42 0.401561 1.6139 PreconFIRE: 2 18:04:42 0.259947 1.1390 PreconFIRE: 3 18:04:42 0.135926 0.6632 PreconFIRE: 4 18:04:42 0.064338 0.2512 PreconFIRE: 5 18:04:42 0.056240 0.3489 PreconFIRE: 6 18:04:42 0.103124 0.3435 PreconFIRE: 7 18:04:42 0.050845 0.3328 PreconFIRE: 8 18:04:42 0.048923 0.3171 PreconFIRE: 9 18:04:42 0.046549 0.2969 PreconFIRE: 10 18:04:42 0.043867 0.2725 PreconFIRE: 11 18:04:42 0.041030 0.2448 PreconFIRE: 12 18:04:42 0.038192 0.2143 PreconFIRE: 13 18:04:42 0.035494 0.1783 PreconFIRE: 14 18:04:42 0.032585 0.1369 PreconFIRE: 15 18:04:42 0.029988 0.0914 PreconFIRE: 16 18:04:42 0.027945 0.0785 PreconFIRE: 17 18:04:42 0.026567 0.1014 PreconFIRE: 18 18:04:42 0.025704 0.1175 PreconFIRE: 19 18:04:42 0.025031 0.1193 PreconFIRE: 20 18:04:42 0.024315 0.1048 PreconFIRE: 21 18:04:42 0.023616 0.0865 PreconFIRE: 22 18:04:42 0.023351 0.0845 PreconFIRE: 23 18:04:42 0.022941 0.0806 PreconFIRE: 24 18:04:42 0.022700 0.0749 PreconFIRE: 25 18:04:42 0.022411 0.0676 PreconFIRE: 26 18:04:42 0.022099 0.0588 PreconFIRE: 27 18:04:42 0.021789 0.0489 PreconFIRE: 28 18:04:42 0.021507 0.0383 PreconFIRE: 29 18:04:42 0.021273 0.0264 PreconFIRE: 30 18:04:42 0.021074 0.0174 PreconFIRE: 31 18:04:42 0.020974 0.0176 PreconFIRE: 32 18:04:42 0.020990 0.0174 PreconFIRE: 33 18:04:42 0.020954 0.0171 PreconFIRE: 34 18:04:42 0.020949 0.0166 PreconFIRE: 35 18:04:42 0.020943 0.0159 PreconFIRE: 36 18:04:42 0.020935 0.0150 PreconFIRE: 37 18:04:42 0.020926 0.0141 PreconFIRE: 38 18:04:42 0.020917 0.0129 PreconFIRE: 39 18:04:42 0.020907 0.0116 PreconFIRE: 40 18:04:42 0.020896 0.0100 PreconFIRE: fmax=0.00998 eopt=0.002612 err=5.478418e-06 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax ODE12r: 0 18:04:42 0.499662 1.927635 ODE12r: 1 18:04:42 0.237276 1.054070 ODE12r: 2 18:04:42 0.188777 0.882650 ODE12r: 3 18:04:42 0.137932 0.687776 ODE12r: 4 18:04:42 0.101906 0.532356 ODE12r: 5 18:04:42 0.075921 0.402138 ODE12r: 6 18:04:42 0.057965 0.294872 ODE12r: 7 18:04:42 0.045862 0.208133 ODE12r: 8 18:04:42 0.037743 0.140361 ODE12r: 9 18:04:42 0.032144 0.100610 ODE12r: 10 18:04:42 0.028082 0.076125 ODE12r: 11 18:04:42 0.025029 0.056939 ODE12r: 12 18:04:42 0.022797 0.037478 ODE12r: 13 18:04:42 0.021576 0.022659 ODE12r: 14 18:04:42 0.021038 0.011418 ODE12r: 15 18:04:42 0.020874 0.004143 ODE12r: fmax=0.00414 eopt=0.002609 err=2.909321e-06 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax PreconODE12r: 0 18:04:42 0.499662 1.927635 PreconODE12r: 1 18:04:42 0.234255 1.045280 PreconODE12r: 2 18:04:42 0.186287 0.875124 PreconODE12r: 3 18:04:42 0.135811 0.680479 PreconODE12r: 4 18:04:42 0.100261 0.525716 PreconODE12r: 5 18:04:42 0.074715 0.396284 PreconODE12r: 6 18:04:42 0.057104 0.289985 PreconODE12r: 7 18:04:42 0.045214 0.204346 PreconODE12r: 8 18:04:42 0.037180 0.137696 PreconODE12r: 9 18:04:42 0.031583 0.097491 PreconODE12r: 10 18:04:42 0.027511 0.073400 PreconODE12r: 11 18:04:42 0.024509 0.054629 PreconODE12r: 12 18:04:42 0.022459 0.033984 PreconODE12r: 13 18:04:42 0.021416 0.019887 PreconODE12r: 14 18:04:42 0.020983 0.009656 PreconODE12r: fmax=0.00966 eopt=0.002623 err=1.656359e-05 .Global seed for "test/optimize/test_optimizers.py:test_optimize" was: 8955 Step Time Energy fmax MDMin: 0 18:04:42 0.499662 1.927635 MDMin: 1 18:04:42 0.319053 1.340348 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax FIRE: 0 18:04:42 0.499662 1.927635 FIRE: 1 18:04:42 0.401561 1.613894 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax LBFGS: 0 18:04:42 0.499662 1.927635 LBFGS: 1 18:04:42 0.364398 1.492065 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax LBFGSLineSearch: 0 18:04:42 0.499662 1.927635 LBFGSLineSearch: 1 18:04:42 0.085087 0.373584 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:42 0.499662 1.9276 BFGSLineSearch: 1[ 1] 18:04:42 0.062082 0.3248 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax BFGS: 0 18:04:42 0.499662 1.927635 BFGS: 1 18:04:42 0.364398 1.492065 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax GoodOldQuasiNewton: 0 18:04:42 0.499662 1.927635 new radius 0.024495 eigenvalues 20.00 20.00 20.00 Corrected Newton step: abs(D) = 0.16 Abs Gbar estimate 7.6959055402334 GoodOldQuasiNewton: 1 18:04:42 0.424509 1.688205 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax GPMin: 0 18:04:43 0.499662 1.927635 GPMin: 1 18:04:43 0.093103 0.609455 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax SciPyFminCG: 0 18:04:43 0.499662 1.927635 SciPyFminCG: 1 18:04:43 0.085087 0.373584 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax SciPyFminBFGS: 0 18:04:43 0.499662 1.927635 SciPyFminBFGS: 1 18:04:43 0.364398 1.492065 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 PreconLBFGS: 0 18:04:43 0.499662 1.9276 PreconLBFGS: 1 18:04:43 0.313437 1.3213 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 PreconFIRE: 0 18:04:43 0.499662 1.9276 PreconFIRE: 1 18:04:43 0.401561 1.6139 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax ODE12r: 0 18:04:43 0.499662 1.927635 ODE12r: 1 18:04:43 0.237276 1.054070 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax PreconODE12r: 0 18:04:43 0.499662 1.927635 PreconODE12r: 1 18:04:43 0.234255 1.045280 .Global seed for "test/optimize/test_optimizers.py:test_unconverged" was: 7691 Step Time Energy fmax MDMin: 0 18:04:43 0.499662 1.927635 MDMin: 1 18:04:43 0.319053 1.340348 MDMin: 2 18:04:43 0.087122 0.428446 MDMin: 3 18:04:43 0.044456 0.322053 MDMin: 4 18:04:43 0.039156 0.276102 MDMin: 5 18:04:43 0.029133 0.157936 MDMin: 6 18:04:43 0.023944 0.054193 MDMin: 7 18:04:43 0.022737 0.036942 MDMin: 8 18:04:43 0.021693 0.024340 MDMin: 9 18:04:43 0.021011 0.011203 MDMin: 10 18:04:43 0.020884 0.009166 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax FIRE: 0 18:04:43 0.499662 1.927635 FIRE: 1 18:04:43 0.401561 1.613894 FIRE: 2 18:04:43 0.259920 1.139047 FIRE: 3 18:04:43 0.135762 0.663166 FIRE: 4 18:04:43 0.063716 0.251187 FIRE: 5 18:04:43 0.052898 0.348924 FIRE: 6 18:04:43 0.052199 0.343499 FIRE: 7 18:04:43 0.050845 0.332799 FIRE: 8 18:04:43 0.048923 0.317113 FIRE: 9 18:04:43 0.046549 0.296855 FIRE: 10 18:04:43 0.043866 0.272549 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax LBFGS: 0 18:04:43 0.499662 1.927635 LBFGS: 1 18:04:43 0.364398 1.492065 LBFGS: 2 18:04:43 0.091935 0.448059 LBFGS: 3 18:04:43 0.053779 0.195505 LBFGS: 4 18:04:43 0.047969 0.239021 LBFGS: 5 18:04:43 0.044450 0.249164 LBFGS: 6 18:04:43 0.034903 0.221707 LBFGS: 7 18:04:43 0.028112 0.141841 LBFGS: 8 18:04:43 0.025026 0.100060 LBFGS: 9 18:04:43 0.024261 0.079409 LBFGS: 10 18:04:43 0.023740 0.073331 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax LBFGSLineSearch: 0 18:04:43 0.499662 1.927635 LBFGSLineSearch: 1 18:04:43 0.085087 0.373584 LBFGSLineSearch: 2 18:04:43 0.059585 0.220334 LBFGSLineSearch: 3 18:04:43 0.052349 0.262736 LBFGSLineSearch: 4 18:04:43 0.043732 0.305467 LBFGSLineSearch: 5 18:04:43 0.026498 0.099660 LBFGSLineSearch: 6 18:04:43 0.022715 0.066993 LBFGSLineSearch: 7 18:04:43 0.022194 0.049886 LBFGSLineSearch: 8 18:04:43 0.021867 0.050666 LBFGSLineSearch: 9 18:04:43 0.020883 0.009183 LBFGSLineSearch: 10 18:04:43 0.020852 0.002410 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:04:43 0.499662 1.9276 BFGSLineSearch: 1[ 1] 18:04:43 0.062082 0.3248 BFGSLineSearch: 2[ 3] 18:04:43 0.029244 0.1254 BFGSLineSearch: 3[ 5] 18:04:43 0.022878 0.0575 BFGSLineSearch: 4[ 7] 18:04:43 0.020937 0.0180 BFGSLineSearch: 5[ 8] 18:04:43 0.020857 0.0048 BFGSLineSearch: 6[ 9] 18:04:43 0.020851 0.0004 BFGSLineSearch: 7[ 11] 18:04:43 0.020851 0.0002 BFGSLineSearch: 8[ 12] 18:04:43 0.020851 0.0001 BFGSLineSearch: 9[ 13] 18:04:43 0.020851 0.0001 BFGSLineSearch: 10[ 14] 18:04:43 0.020851 0.0000 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax BFGS: 0 18:04:43 0.499662 1.927635 BFGS: 1 18:04:43 0.364398 1.492065 BFGS: 2 18:04:43 0.091935 0.448059 BFGS: 3 18:04:43 0.053779 0.195505 BFGS: 4 18:04:43 0.047969 0.239021 BFGS: 5 18:04:43 0.044450 0.249164 BFGS: 6 18:04:43 0.034903 0.221707 BFGS: 7 18:04:43 0.028112 0.141841 BFGS: 8 18:04:43 0.025026 0.100060 BFGS: 9 18:04:43 0.024261 0.079409 BFGS: 10 18:04:43 0.023740 0.073331 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax GoodOldQuasiNewton: 0 18:04:43 0.499662 1.927635 new radius 0.024495 eigenvalues 20.00 20.00 20.00 Corrected Newton step: abs(D) = 0.16 Abs Gbar estimate 7.6959055402334 GoodOldQuasiNewton: 1 18:04:43 0.424509 1.688205 energies 0.42450886334476223 0.4996620325545731 energy change; actual: -0.075153 estimated: -0.073953 Energy prediction factor 0.016235578764505876 Force prediction factor -0.21231851798400478 Scale factors 2.744000 0.364431 new radius 0.067214 eigenvalues 14.03 20.00 20.00 Corrected Newton step: abs(D) = 0.19 Abs Gbar estimate 3.437492462515368 GoodOldQuasiNewton: 2 18:04:43 0.261610 1.160576 energies 0.2616104322662469 0.42450886334476223 energy change; actual: -0.162898 estimated: -0.158853 Energy prediction factor 0.025466780721263182 Force prediction factor -0.16109468062681237 Scale factors 2.744000 0.364431 new radius 0.184435 eigenvalues 11.87 20.00 20.00 Newton step Abs Gbar estimate 4.930380657631324e-32 GoodOldQuasiNewton: 3 18:04:43 0.060473 0.334064 energies 0.06047307450337236 0.2616104322662469 energy change; actual: -0.201137 estimated: -0.162543 Energy prediction factor 0.2374379189055278 Force prediction factor -0.33873971599963404 Scale factors 1.400000 0.364431 new radius 0.258209 eigenvalues 8.31 20.00 20.00 Newton step Abs Gbar estimate 3.009265538105056e-36 GoodOldQuasiNewton: 4 18:04:43 0.035300 0.119367 energies 0.035300431920671116 0.06047307450337236 energy change; actual: -0.025173 estimated: -0.020217 Energy prediction factor 0.24513515224114357 Force prediction factor -0.12925593263051302 Scale factors 1.400000 0.364431 new radius 0.361493 eigenvalues 5.92 20.00 20.00 Newton step Abs Gbar estimate 4.044959930609742e-59 GoodOldQuasiNewton: 5 18:04:43 0.030458 0.140469 energies 0.03045846995824597 0.035300431920671116 energy change; actual: -0.004842 estimated: -0.003387 Energy prediction factor 0.42976101895234353 Force prediction factor 0.12957424595037828 Scale factors 1.000000 0.510204 new radius 0.361493 eigenvalues 3.75 18.65 20.00 Newton step Abs Gbar estimate 1.9259593317460064e-34 GoodOldQuasiNewton: 6 18:04:43 0.026264 0.123329 energies 0.026263763741788182 0.03045846995824597 energy change; actual: -0.004195 estimated: -0.002868 Energy prediction factor 0.4627258271759662 Force prediction factor -0.12241057820834007 Scale factors 1.000000 0.364431 new radius 0.361493 eigenvalues 2.59 14.98 20.00 Newton step Abs Gbar estimate 4.775445800215543e-38 GoodOldQuasiNewton: 7 18:04:43 0.022974 0.066574 energies 0.022974143543892822 0.026263763741788182 energy change; actual: -0.003290 estimated: -0.002493 Energy prediction factor 0.31974182277532814 Force prediction factor -0.3876418806497991 Scale factors 1.400000 0.364431 new radius 0.506090 eigenvalues 2.38 11.12 20.00 Newton step Abs Gbar estimate 1.7922284000240088e-58 GoodOldQuasiNewton: 8 18:04:43 0.021791 0.033958 energies 0.021791038579765498 0.022974143543892822 energy change; actual: -0.001183 estimated: -0.000898 Energy prediction factor 0.3182070825405323 Force prediction factor -0.24657606398004522 Scale factors 1.400000 0.364431 new radius 0.708526 eigenvalues 2.43 7.60 19.75 Newton step Abs Gbar estimate 1.2037062152420224e-35 GoodOldQuasiNewton: 9 18:04:43 0.021330 0.029691 energies 0.021330139363501033 0.021791038579765498 energy change; actual: -0.000461 estimated: -0.000333 Energy prediction factor 0.3859089176178663 Force prediction factor -0.1193213059566829 Scale factors 1.400000 0.364431 new radius 0.991937 eigenvalues 2.35 5.36 17.38 Newton step Abs Gbar estimate 1.8367099231598242e-40 GoodOldQuasiNewton: 10 18:04:43 0.021050 0.022799 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax GPMin: 0 18:04:43 0.499662 1.927635 GPMin: 1 18:04:43 0.093103 0.609455 GPMin: 2 18:04:43 0.031670 0.187698 GPMin: 3 18:04:43 0.024477 0.085030 GPMin: 4 18:04:43 0.020891 0.010534 GPMin: 5 18:04:43 0.020867 0.007148 GPMin: 6 18:04:43 0.020852 0.002151 GPMin: 7 18:04:43 0.020851 0.000710 GPMin: 8 18:04:43 0.020851 0.000465 GPMin: 9 18:04:43 0.020851 0.000067 GPMin: 10 18:04:43 0.020851 0.000039 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax SciPyFminCG: 0 18:04:43 0.499662 1.927635 SciPyFminCG: 1 18:04:43 0.085087 0.373584 SciPyFminCG: 2 18:04:43 0.036681 0.208011 SciPyFminCG: 3 18:04:43 0.023657 0.058000 SciPyFminCG: 4 18:04:43 0.021010 0.018027 SciPyFminCG: 5 18:04:43 0.020901 0.010409 SciPyFminCG: 6 18:04:43 0.020870 0.006426 SciPyFminCG: 7 18:04:43 0.020852 0.001165 SciPyFminCG: 8 18:04:43 0.020851 0.000369 SciPyFminCG: 9 18:04:43 0.020851 0.000145 SciPyFminCG: 10 18:04:43 0.020851 0.000038 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax SciPyFminBFGS: 0 18:04:43 0.499662 1.927635 SciPyFminBFGS: 1 18:04:43 0.364398 1.492065 SciPyFminBFGS: 2 18:04:43 0.159790 0.769981 SciPyFminBFGS: 3 18:04:43 0.059055 0.219757 SciPyFminBFGS: 4 18:04:43 0.047894 0.223623 SciPyFminBFGS: 5 18:04:43 0.044982 0.238468 SciPyFminBFGS: 6 18:04:43 0.036142 0.158441 SciPyFminBFGS: 7 18:04:43 0.026902 0.121496 SciPyFminBFGS: 8 18:04:43 0.026280 0.118912 SciPyFminBFGS: 9 18:04:43 0.025127 0.105461 SciPyFminBFGS: 10 18:04:43 0.023220 0.072192 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 PreconLBFGS: 0 18:04:43 0.499662 1.9276 PreconLBFGS: 1 18:04:43 0.313437 1.3213 PreconLBFGS: 2 18:04:43 0.238906 1.2761 PreconLBFGS: 3 18:04:43 0.173792 1.0306 PreconLBFGS: 4 18:04:43 0.112203 0.7124 PreconLBFGS: 5 18:04:43 0.074023 0.5475 PreconLBFGS: 6 18:04:43 0.036593 0.2970 PreconLBFGS: 7 18:04:43 0.026774 0.1518 PreconLBFGS: 8 18:04:43 0.022572 0.0723 PreconLBFGS: 9 18:04:43 0.021148 0.0266 PreconLBFGS: 10 18:04:43 0.020932 0.0157 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 PreconFIRE: 0 18:04:43 0.499662 1.9276 PreconFIRE: 1 18:04:43 0.401561 1.6139 PreconFIRE: 2 18:04:43 0.259947 1.1390 PreconFIRE: 3 18:04:43 0.135926 0.6632 PreconFIRE: 4 18:04:43 0.064338 0.2512 PreconFIRE: 5 18:04:43 0.056240 0.3489 PreconFIRE: 6 18:04:43 0.103124 0.3435 PreconFIRE: 7 18:04:43 0.050845 0.3328 PreconFIRE: 8 18:04:43 0.048923 0.3171 PreconFIRE: 9 18:04:43 0.046549 0.2969 PreconFIRE: 10 18:04:43 0.043867 0.2725 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax ODE12r: 0 18:04:43 0.499662 1.927635 ODE12r: 1 18:04:43 0.237276 1.054070 ODE12r: 2 18:04:43 0.188777 0.882650 ODE12r: 3 18:04:43 0.137932 0.687776 ODE12r: 4 18:04:43 0.101906 0.532356 ODE12r: 5 18:04:43 0.075921 0.402138 ODE12r: 6 18:04:43 0.034540 0.161995 ODE12r: 7 18:04:43 0.031545 0.129526 ODE12r: 8 18:04:43 0.027483 0.081842 ODE12r: 9 18:04:43 0.024813 0.054976 ODE12r: 10 18:04:43 0.022668 0.036201 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 Step Time Energy fmax PreconODE12r: 0 18:04:43 0.499662 1.927635 PreconODE12r: 1 18:04:43 0.234255 1.045280 PreconODE12r: 2 18:04:43 0.186287 0.875124 PreconODE12r: 3 18:04:43 0.135811 0.680479 PreconODE12r: 4 18:04:43 0.100261 0.525716 PreconODE12r: 5 18:04:43 0.074715 0.396284 PreconODE12r: 6 18:04:43 0.034258 0.168999 PreconODE12r: 7 18:04:43 0.031059 0.132331 PreconODE12r: 8 18:04:43 0.027151 0.083497 PreconODE12r: 9 18:04:43 0.024577 0.055275 PreconODE12r: 10 18:04:43 0.022558 0.035073 .Global seed for "test/optimize/test_optimizers.py:test_run_twice" was: 9265 optimize/test_replay.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_replay0 [FixAtoms(indices=[0, 1, 2, 3])] .Global seed for "test/optimize/test_replay.py:test_replay" was: 12142 precon/test_amin.py PreconLBFGS: 0 18:04:43 -61.653501 0.0000 0.2810 PreconLBFGS: 1 18:04:43 -61.968185 0.0000 0.2473 PreconLBFGS: 2 18:04:43 -62.222985 0.0000 0.2268 PreconLBFGS: 3 18:04:43 -62.446557 0.0000 0.2084 PreconLBFGS: 4 18:04:44 -62.645778 0.0000 0.1893 PreconLBFGS: 5 18:04:44 -62.825438 0.0000 0.1716 PreconLBFGS: 6 18:04:44 -62.983353 0.0000 0.1519 PreconLBFGS: 7 18:04:44 -63.123980 0.0000 0.1308 PreconLBFGS: 8 18:04:44 -63.244731 0.0000 0.1086 PreconLBFGS: 9 18:04:44 -63.344426 0.0000 0.0849 PreconLBFGS: 10 18:04:44 -63.421503 0.0000 0.0599 PreconLBFGS: 11 18:04:44 -63.474076 0.0000 0.0336 PreconLBFGS: 12 18:04:44 -63.501469 0.0000 0.0108 PreconLBFGS: 13 18:04:44 -63.502371 0.0000 0.0057 PreconLBFGS: 14 18:04:44 -63.503103 0.0000 0.0031 PreconLBFGS: 15 18:04:44 -63.503196 0.0000 0.0014 PreconLBFGS: 16 18:04:44 -63.503229 0.0000 0.0003 PreconLBFGS: 17 18:04:44 -63.503230 0.0000 0.0002 PreconLBFGS: 18 18:04:44 -63.503231 0.0000 0.0001 PreconLBFGS: 19 18:04:44 -63.503231 0.0000 0.0000 PreconLBFGS: 0 18:04:44 -61.653501 0.0000 0.2810 PreconLBFGS: 1 18:04:44 -61.968185 0.0000 0.2473 PreconLBFGS: 2 18:04:44 -62.222985 0.0000 0.2268 PreconLBFGS: 3 18:04:44 -62.446557 0.0000 0.2084 PreconLBFGS: 4 18:04:44 -62.645778 0.0000 0.1893 PreconLBFGS: 5 18:04:44 -62.825438 0.0000 0.1716 PreconLBFGS: 6 18:04:44 -62.983353 0.0000 0.1519 PreconLBFGS: 7 18:04:44 -63.123980 0.0000 0.1308 PreconLBFGS: 8 18:04:44 -63.244731 0.0000 0.1086 PreconLBFGS: 9 18:04:44 -63.344426 0.0000 0.0849 PreconLBFGS: 10 18:04:44 -63.421503 0.0000 0.0599 PreconLBFGS: 11 18:04:44 -63.474076 0.0000 0.0336 PreconLBFGS: 12 18:04:44 -63.501469 0.0000 0.0108 PreconLBFGS: 13 18:04:44 -63.502371 0.0000 0.0057 PreconLBFGS: 14 18:04:44 -63.503103 0.0000 0.0031 PreconLBFGS: 15 18:04:44 -63.503196 0.0000 0.0014 PreconLBFGS: 16 18:04:44 -63.503229 0.0000 0.0003 PreconLBFGS: 17 18:04:44 -63.503230 0.0000 0.0002 PreconLBFGS: 18 18:04:44 -63.503231 0.0000 0.0001 PreconLBFGS: 19 18:04:44 -63.503231 0.0000 0.0000 PreconLBFGS: 0 18:04:44 -61.653501 0.0000 0.2810 PreconLBFGS: 1 18:04:44 -63.056494 0.0000 0.1801 PreconLBFGS: 2 18:04:44 -63.342215 0.0000 0.0978 PreconLBFGS: 3 18:04:44 -63.438300 0.0000 0.0515 PreconLBFGS: 4 18:04:44 -63.485733 0.0000 0.0272 PreconLBFGS: 5 18:04:44 -63.498985 0.0000 0.0145 PreconLBFGS: 6 18:04:44 -63.503021 0.0000 0.0025 PreconLBFGS: 7 18:04:44 -63.503186 0.0000 0.0016 PreconLBFGS: 8 18:04:44 -63.503221 0.0000 0.0007 PreconLBFGS: 9 18:04:44 -63.503230 0.0000 0.0003 PreconLBFGS: 10 18:04:44 -63.503231 0.0000 0.0000 PreconLBFGS: 0 18:04:44 -61.653501 0.0000 0.2810 PreconLBFGS: 1 18:04:45 -63.056494 0.0000 0.1801 PreconLBFGS: 2 18:04:45 -63.342215 0.0000 0.0978 PreconLBFGS: 3 18:04:45 -63.438300 0.0000 0.0515 PreconLBFGS: 4 18:04:45 -63.485733 0.0000 0.0272 PreconLBFGS: 5 18:04:45 -63.498985 0.0000 0.0145 PreconLBFGS: 6 18:04:45 -63.503021 0.0000 0.0025 PreconLBFGS: 7 18:04:45 -63.503186 0.0000 0.0016 PreconLBFGS: 8 18:04:45 -63.503221 0.0000 0.0007 PreconLBFGS: 9 18:04:45 -63.503230 0.0000 0.0003 PreconLBFGS: 10 18:04:45 -63.503231 0.0000 0.0000 .Global seed for "test/precon/test_amin.py:test_precon_amin" was: 5244 precon/test_ff_and_precon_c60.py PreconLBFGS: 0 18:04:48 32.155131 16.5634 PreconLBFGS: 1 18:04:48 26.037912 12.3772 PreconLBFGS: 2 18:04:49 22.061769 9.0889 PreconLBFGS: 3 18:04:50 19.677147 6.4248 PreconLBFGS: 4 18:04:50 18.306168 4.2335 PreconLBFGS: 5 18:04:51 17.265063 0.6127 PreconLBFGS: 6 18:04:52 17.240080 0.1004 PreconLBFGS: 7 18:04:52 17.238569 0.0145 .Global seed for "test/precon/test_ff_and_precon_c60.py:test_opt_with_precon" was: 3216 precon/test_lbfgs.py PreconLBFGS: 0 18:04:52 -0.022081 0.0715 PreconLBFGS: 1 18:04:52 -0.022726 0.0000 PreconLBFGS: 0 18:04:52 -0.022081 0.0715 PreconLBFGS: 1 18:04:52 -0.022703 0.0134 PreconLBFGS: 2 18:04:52 -0.022726 0.0000 PreconFIRE: 0 18:04:52 -0.022081 0.0715 PreconFIRE: 1 18:04:52 -0.022269 0.0602 PreconFIRE: 2 18:04:52 -0.022531 0.0393 PreconFIRE: 3 18:04:52 -0.022707 0.0122 PreconFIRE: 4 18:04:52 -0.022690 0.0117 PreconFIRE: 5 18:04:52 -0.022711 0.0108 PreconFIRE: 6 18:04:52 -0.022715 0.0094 PreconFIRE: 7 18:04:52 -0.022719 0.0077 PreconFIRE: 8 18:04:52 -0.022722 0.0056 PreconFIRE: 9 18:04:52 -0.022725 0.0033 PreconFIRE: 10 18:04:52 -0.022726 0.0009 PreconFIRE: 11 18:04:52 -0.022726 0.0009 PreconFIRE: 12 18:04:52 -0.022726 0.0009 PreconFIRE: 13 18:04:52 -0.022726 0.0009 PreconFIRE: 14 18:04:52 -0.022726 0.0008 PreconFIRE: 15 18:04:52 -0.022726 0.0008 PreconFIRE: 16 18:04:52 -0.022726 0.0007 PreconFIRE: 17 18:04:52 -0.022726 0.0007 PreconFIRE: 18 18:04:52 -0.022726 0.0006 PreconFIRE: 19 18:04:52 -0.022726 0.0005 PreconFIRE: 20 18:04:52 -0.022726 0.0004 PreconFIRE: 21 18:04:52 -0.022726 0.0003 PreconFIRE: 22 18:04:52 -0.022726 0.0001 PreconFIRE: 23 18:04:52 -0.022726 0.0000 PreconFIRE: 0 18:04:52 -0.022081 0.0715 PreconFIRE: 1 18:04:53 -0.022091 0.0709 PreconFIRE: 2 18:04:53 -0.022112 0.0698 PreconFIRE: 3 18:04:53 -0.022142 0.0680 PreconFIRE: 4 18:04:53 -0.022180 0.0658 PreconFIRE: 5 18:04:53 -0.022226 0.0629 PreconFIRE: 6 18:04:53 -0.022277 0.0596 PreconFIRE: 7 18:04:53 -0.022333 0.0558 PreconFIRE: 8 18:04:53 -0.022391 0.0511 PreconFIRE: 9 18:04:53 -0.022461 0.0453 PreconFIRE: 10 18:04:53 -0.022535 0.0382 PreconFIRE: 11 18:04:53 -0.022608 0.0298 PreconFIRE: 12 18:04:53 -0.022671 0.0199 PreconFIRE: 13 18:04:53 -0.022714 0.0085 PreconFIRE: 14 18:04:53 -0.022725 0.0043 PreconFIRE: 15 18:04:53 -0.022690 0.0043 PreconFIRE: 16 18:04:53 -0.022724 0.0042 PreconFIRE: 17 18:04:53 -0.022724 0.0041 PreconFIRE: 18 18:04:53 -0.022724 0.0040 PreconFIRE: 19 18:04:53 -0.022724 0.0038 PreconFIRE: 20 18:04:53 -0.022724 0.0036 PreconFIRE: 21 18:04:53 -0.022725 0.0034 PreconFIRE: 22 18:04:53 -0.022725 0.0031 PreconFIRE: 23 18:04:53 -0.022725 0.0028 PreconFIRE: 24 18:04:53 -0.022725 0.0024 PreconFIRE: 25 18:04:53 -0.022726 0.0019 PreconFIRE: 26 18:04:53 -0.022726 0.0013 PreconFIRE: 27 18:04:53 -0.022726 0.0007 PreconFIRE: 28 18:04:53 -0.022726 0.0001 PreconLBFGS: 0 18:04:53 1.064233 0.9446 PreconLBFGS: 1 18:04:53 1.007832 0.5911 PreconLBFGS: 2 18:04:53 0.998245 0.6037 PreconLBFGS: 3 18:04:53 0.982392 0.4287 PreconLBFGS: 4 18:04:53 0.973405 0.3393 PreconLBFGS: 5 18:04:53 0.969136 0.2302 PreconLBFGS: 6 18:04:53 0.964542 0.1244 PreconLBFGS: 7 18:04:53 0.962105 0.0440 PreconLBFGS: 8 18:04:53 0.961910 0.0343 PreconLBFGS: 9 18:04:53 0.961799 0.0229 PreconLBFGS: 10 18:04:53 0.961755 0.0152 PreconLBFGS: 11 18:04:53 0.961715 0.0094 PreconLBFGS: 12 18:04:53 0.961700 0.0036 PreconLBFGS: 13 18:04:53 0.961698 0.0021 PreconLBFGS: 14 18:04:53 0.961697 0.0012 PreconLBFGS: 15 18:04:53 0.961697 0.0005 PreconLBFGS: 0 18:04:53 1.064233 0.9446 PreconLBFGS: 1 18:04:53 0.996307 0.4980 PreconLBFGS: 2 18:04:53 0.963126 0.0718 PreconLBFGS: 3 18:04:53 0.962127 0.0355 PreconLBFGS: 4 18:04:53 0.961878 0.0258 PreconLBFGS: 5 18:04:53 0.961744 0.0127 PreconLBFGS: 6 18:04:53 0.961714 0.0072 PreconLBFGS: 7 18:04:53 0.961705 0.0043 PreconLBFGS: 8 18:04:53 0.961700 0.0039 PreconLBFGS: 9 18:04:53 0.961698 0.0017 PreconLBFGS: 10 18:04:53 0.961697 0.0005 .Global seed for "test/precon/test_lbfgs.py:test_preconlbfgs" was: 7425 precon/test_precon_assembly.py .Global seed for "test/precon/test_precon_assembly.py:test_assembly_ref_atoms" was: 8052 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_ref_atoms" was: 8052 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_ref_atoms" was: 8052 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_ref_atoms" was: 8052 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_ref_atoms" was: 8052 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_ref_atoms" was: 8052 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_atoms" was: 1330 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_atoms" was: 1330 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_atoms" was: 1330 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_atoms" was: 1330 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_atoms" was: 1330 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_atoms" was: 1330 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_var_cell" was: 8291 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_var_cell" was: 8291 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_var_cell" was: 8291 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_var_cell" was: 8291 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_var_cell" was: 8291 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_var_cell" was: 8291 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_fixed_atoms" was: 6311 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_fixed_atoms" was: 6311 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_fixed_atoms" was: 6311 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_fixed_atoms" was: 6311 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_fixed_atoms" was: 6311 .Global seed for "test/precon/test_precon_assembly.py:test_assembly_fixed_atoms" was: 6311 |F| = 1.153 |F|_P = 1.153 .Global seed for "test/precon/test_precon_assembly.py:test_apply_atoms" was: 7158 |F| = 1.153 |F|_P = 0.024 .Global seed for "test/precon/test_precon_assembly.py:test_apply_atoms" was: 7158 |F| = 1.153 |F|_P = 0.072 .Global seed for "test/precon/test_precon_assembly.py:test_apply_atoms" was: 7158 |F| = 1.153 |F|_P = 0.165 .Global seed for 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BasinHopping: step 3, energy -16.390210, emin -16.390210 BasinHopping: step 4, energy -14.481582, emin -16.390210 BasinHopping: step 5, energy -16.390078, emin -16.390210 BasinHopping: step 6, energy -16.390246, emin -16.390246 BasinHopping: step 7, energy -15.417749, emin -16.390246 BasinHopping: step 8, energy -15.477364, emin -16.390246 BasinHopping: step 9, energy -10.056238, emin -16.390246 N= 7 minimal energy found -16.390246263430758 global minimum: -16.505384 .Global seed for "test/test_basin.py:test_basin" was: 9041 test_calc_outputs_big.py natoms 4 energy 0.2946650026871097 energies [0.19152079 0.06790036 0.78698546 0.65633352] free_energy 0.5305867556052941 forces [[0.6375209 0.57560289 0.03906292] [0.3578136 0.94568319 0.06004468] [0.8640421 0.87729053 0.05119367] [0.65241862 0.55175137 0.59751325]] stress [0.48352862 0.28298816 0.29772572 0.56150891 0.39604744 0.78870071] stresses [[0.41848439 0.14390392 0.15090669 0.05524135 0.71803719 0.29231735] [0.19877387 0.83136392 0.56799112 0.08233975 0.54499857 0.15895874] [0.67676239 0.11847226 0.44499607 0.88798243 0.79726773 0.06797873] [0.96078776 0.65920539 0.71877608 0.74357677 0.88773635 0.13394567]] nbands 5 nkpts 3 nspins 2 fermi_level 0.44895006829702844 kpoint_weights [0.30893876 0.96663015 0.48285467] ibz_kpoints [[0.89728727 0.49310234 0.50447752] [0.36512365 0.78300612 0.94792302] [0.13001501 0.66111267 0.16373231]] eigenvalues [[[0.77697458 0.83799151 0.82930476 0.029157 0.39037449] [0.43725199 0.52063506 0.49287267 0.13042928 0.98438353] [0.06570232 0.57928408 0.58077483 0.95433787 0.19744378]] [[0.0833254 0.88386422 0.01569619 0.79559465 0.76819044] [0.87204379 0.91611009 0.27381319 0.23638113 0.31051984] [0.71564326 0.08273549 0.67548644 0.85852467 0.69289688]]] occupations [[[0.78508369 0.35328125 0.22019207 0.24537239 0.72741252] [0.06412777 0.45373746 0.48767733 0.64087483 0.10616885] [0.57360994 0.96034579 0.51568058 0.56982505 0.98800666]] [[0.83287094 0.49814368 0.08015134 0.87104699 0.71308641] [0.73211204 0.82361999 0.74497921 0.41306263 0.51470533] [0.8465415 0.85886206 0.31050361 0.11938639 0.52095948]]] dipole [0.54074745 0.71117314 0.68743174] charges [0.03696915 0.88817057 0.18858421 0.78202776] magmom 0.6439261219721384 magmoms [0.48539899 0.92904495 0.26988141 0.81417899] polarization [0.69504207 0.23553119 0.95330269] dielectric_tensor [[0.58543571 0.58306647 0.15720954] [0.42524046 0.23502191 0.60050733] [0.36060842 0.16887345 0.34724645]] born_effective_charges [[[0.21451702 0.79452829 0.79170932] [0.16454036 0.75036405 0.05589662] [0.23247043 0.65009643 0.71824176]] [[0.48004946 0.33761467 0.38970629] [0.85879719 0.51138561 0.87469001] [0.94643855 0.93573371 0.49303793]] [[0.60051828 0.2071701 0.95618827] [0.98681046 0.82937884 0.53788946] [0.08353762 0.31388749 0.10611345]] [[0.20490865 0.3255184 0.50160899] [0.87831875 0.26100894 0.53013677] [0.84386264 0.13656449 0.40022401]]] .Global seed for "test/test_calc_outputs_big.py:test_properties_big" was: 5260 (Properties({'nspins': 2, 'nkpts': 3, 'nbands': 5, 'eigenvalues': array([[[0.77697458, 0.83799151, 0.82930476, 0.029157 , 0.39037449], [0.43725199, 0.52063506, 0.49287267, 0.13042928, 0.98438353], [0.06570232, 0.57928408, 0.58077483, 0.95433787, 0.19744378]], [[0.0833254 , 0.88386422, 0.01569619, 0.79559465, 0.76819044], [0.87204379, 0.91611009, 0.27381319, 0.23638113, 0.31051984], [0.71564326, 0.08273549, 0.67548644, 0.85852467, 0.69289688]]]), 'occupations': array([[[0.78508369, 0.35328125, 0.22019207, 0.24537239, 0.72741252], [0.06412777, 0.45373746, 0.48767733, 0.64087483, 0.10616885], [0.57360994, 0.96034579, 0.51568058, 0.56982505, 0.98800666]], [[0.83287094, 0.49814368, 0.08015134, 0.87104699, 0.71308641], [0.73211204, 0.82361999, 0.74497921, 0.41306263, 0.51470533], [0.8465415 , 0.85886206, 0.31050361, 0.11938639, 0.52095948]]]), 'fermi_level': 0.44895006829702844, 'kpoint_weights': array([0.30893876, 0.96663015, 0.48285467]), 'natoms': 4, 'forces': array([[0.6375209 , 0.57560289, 0.03906292], [0.3578136 , 0.94568319, 0.06004468], [0.8640421 , 0.87729053, 0.05119367], [0.65241862, 0.55175137, 0.59751325]])}) .Global seed for "test/test_calc_outputs_big.py:test_singlepoint_roundtrip" was: 10002 .Global seed for "test/test_calc_outputs_big.py:test_output_mixin" was: 621 test_calc_properties.py Property('natoms', dtype=int, shape=[]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('energy', dtype=float, shape=[]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('energies', dtype=float, shape=[natoms]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('free_energy', dtype=float, shape=[]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('forces', dtype=float, shape=[natoms, 3]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('stress', dtype=float, shape=[6]) .Global seed for 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"test/test_calc_properties.py:test_print_props" was: 7460 Property('occupations', dtype=float, shape=[nspins, nkpts, nbands]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('dipole', dtype=float, shape=[3]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('charges', dtype=float, shape=[natoms]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('magmom', dtype=float, shape=[]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('magmoms', dtype=float, shape=[natoms]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('polarization', dtype=float, shape=[3]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('dielectric_tensor', dtype=float, shape=[3, 3]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 Property('born_effective_charges', dtype=float, shape=[natoms, 3, 3]) .Global seed for "test/test_calc_properties.py:test_print_props" was: 7460 (Properties({'natoms': 7, 'forces': array([[0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.]])}) .Global seed for "test/test_calc_properties.py:test_props" was: 761 .Global seed for "test/test_calc_properties.py:test_props_set_twice" was: 68 .Global seed for "test/test_calc_properties.py:test_props_set_consistent" was: 9897 .Global seed for "test/test_calc_properties.py:test_props_set_inconsistent" was: 11245 .Global seed for "test/test_calc_properties.py:test_array_badvalue" was: 5980 .Global seed for "test/test_calc_properties.py:test_array_badvalue" was: 5980 .Global seed for "test/test_calc_properties.py:test_array_badtype" was: 8573 .Global seed for "test/test_calc_properties.py:test_array_good" was: 8167 .Global seed for "test/test_calc_properties.py:test_array_good" was: 8167 .Global seed for 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"test/test_cluster.py:test_cuboctahedron" was: 6966 Cluster(symbols='Au309', pbc=False) .Global seed for "test/test_cluster.py:test_cuboctahedron" was: 6966 Cluster(symbols='Au561', pbc=False) .Global seed for "test/test_cluster.py:test_cuboctahedron" was: 6966 .Global seed for "test/test_cluster.py:test_decahedron" was: 3502 .Global seed for "test/test_cluster.py:test_smallest_decahedron" was: 7187 .Global seed for "test/test_cluster.py:test_centering" was: 2287 .Global seed for "test/test_cluster.py:test_centering" was: 2287 .Global seed for "test/test_cluster.py:test_centering" was: 2287 test_cutoffs.py .Global seed for "test/test_cutoffs.py:test_cutoffs" was: 7315 test_dependency_list.py .Global seed for "test/test_dependency_list.py:test_format_dependency" was: 4600 .Global seed for "test/test_dependency_list.py:test_format_dependency_builtin" was: 633 test_diffusion_coefficient.py .Global seed for "test/test_diffusion_coefficient.py:test_atom" was: 6230 .Global seed for "test/test_diffusion_coefficient.py:test_co_molecule" was: 7967 test_dimer.py [[0. 0. 0.] [0. 0. 0.]] [[0. 0. 0.] [0. 0. 1.]] [[0.1 0.1 0.1] [0.1 0.1 1.1]] [[0.1 0.1 5.2] [0.1 0.1 6.2]] [[1. 2. 3.] [4. 5. 6.]] [[2.24853321 3.24853321 4.24853321] [2.75146679 3.75146679 4.95146679]] .Global seed for "test/test_dimer.py:test_dimer" was: 4555 test_dimer_method.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_dimer_method0 .Global seed for "test/test_dimer_method.py:test_dimer_method" was: 8111 test_distmom.py .Global seed for "test/test_distmom.py:test_distmom" was: 11295 test_doctests.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_atoms_0 Trying: from ase import Atom Expecting nothing ok Trying: d = 1.104 # N2 bondlength Expecting nothing ok Trying: a = Atoms('N2', [(0, 0, 0), (0, 0, d)]) Expecting nothing ok Trying: a = Atoms(numbers=[7, 7], positions=[(0, 0, 0), (0, 0, d)]) Expecting nothing ok Trying: a = Atoms([Atom('N', (0, 0, 0)), Atom('N', (0, 0, d))]) Expecting nothing ok Trying: a = 4.05 # Gold lattice constant Expecting nothing ok Trying: b = a / 2 Expecting nothing ok Trying: fcc = Atoms('Au', cell=[(0, b, b), (b, 0, b), (b, b, 0)], pbc=True) Expecting nothing ok Trying: d = 0.9 # H-H distance Expecting nothing ok Trying: h = Atoms('H', positions=[(0, 0, 0)], cell=(d, 0, 0), pbc=(1, 0, 0)) Expecting nothing ok Trying: atoms = Atoms() Expecting nothing ok Trying: atoms.rotate(90, 'z') Expecting nothing ok Trying: atoms.rotate(90, (0, 0, 1)) Expecting nothing ok Trying: atoms.rotate(-90, '-z') Expecting nothing ok Trying: atoms.rotate('x', 'y') Expecting nothing ok Trying: atoms.rotate((1, 0, 0), (0, 1, 0)) Expecting nothing ok Trying: atoms = Atoms('He') Expecting nothing ok Trying: a, b, c = 7, 7.5, 8 Expecting nothing ok Trying: atoms.set_cell([a, b, c]) Expecting nothing ok Trying: atoms.set_cell([(a, 0, 0), (0, b, 0), (0, 0, c)]) Expecting nothing ok Trying: atoms.set_cell([(0, b, b), (b, 0, b), (b, b, 0)]) Expecting nothing ok Trying: atoms.set_cell([a, a, c, 90, 90, 120]) Expecting nothing ok Trying: alpha = 77 Expecting nothing ok Trying: atoms.set_cell([a, a, a, alpha, alpha, alpha]) Expecting nothing ok Trying: atoms = Atoms('HHCCHH', [[-1, 1, 0], [-1, -1, 0], [0, 0, 0], [1, 0, 0], [2, 1, 0], [2, -1, 0]]) Expecting nothing ok Trying: atoms.set_dihedral(1, 2, 3, 4, 210, mask=[0, 0, 0, 1, 1, 1]) Expecting nothing ok 111 items had no tests: ase.atoms ase.atoms.Atoms.__add__ ase.atoms.Atoms.__ase_optimizable__ ase.atoms.Atoms.__delitem__ ase.atoms.Atoms.__eq__ ase.atoms.Atoms.__getitem__ ase.atoms.Atoms.__iadd__ ase.atoms.Atoms.__imul__ ase.atoms.Atoms.__init__ ase.atoms.Atoms.__iter__ ase.atoms.Atoms.__len__ ase.atoms.Atoms.__mul__ ase.atoms.Atoms.__ne__ ase.atoms.Atoms.__repr__ ase.atoms.Atoms._centering_as_array ase.atoms.Atoms._del_constraints ase.atoms.Atoms._get_atomic_numbers ase.atoms.Atoms._get_constraints ase.atoms.Atoms._get_positions ase.atoms.Atoms._masked_rotate ase.atoms.Atoms._set_positions ase.atoms.Atoms.append ase.atoms.Atoms.calc ase.atoms.Atoms.cell ase.atoms.Atoms.center ase.atoms.Atoms.constraints ase.atoms.Atoms.copy ase.atoms.Atoms.edit ase.atoms.Atoms.euler_rotate ase.atoms.Atoms.extend ase.atoms.Atoms.fromdict ase.atoms.Atoms.get_all_distances ase.atoms.Atoms.get_angle ase.atoms.Atoms.get_angles ase.atoms.Atoms.get_angular_momentum ase.atoms.Atoms.get_array ase.atoms.Atoms.get_atomic_numbers ase.atoms.Atoms.get_calculator ase.atoms.Atoms.get_cell ase.atoms.Atoms.get_cell_lengths_and_angles ase.atoms.Atoms.get_celldisp ase.atoms.Atoms.get_center_of_mass ase.atoms.Atoms.get_charges ase.atoms.Atoms.get_chemical_formula ase.atoms.Atoms.get_chemical_symbols ase.atoms.Atoms.get_dihedral ase.atoms.Atoms.get_dihedrals ase.atoms.Atoms.get_dipole_moment ase.atoms.Atoms.get_distance ase.atoms.Atoms.get_distances ase.atoms.Atoms.get_forces ase.atoms.Atoms.get_global_number_of_atoms ase.atoms.Atoms.get_initial_charges ase.atoms.Atoms.get_initial_magnetic_moments ase.atoms.Atoms.get_kinetic_energy ase.atoms.Atoms.get_magnetic_moment ase.atoms.Atoms.get_magnetic_moments ase.atoms.Atoms.get_masses ase.atoms.Atoms.get_momenta ase.atoms.Atoms.get_moments_of_inertia ase.atoms.Atoms.get_number_of_atoms ase.atoms.Atoms.get_pbc ase.atoms.Atoms.get_positions ase.atoms.Atoms.get_potential_energies ase.atoms.Atoms.get_potential_energy ase.atoms.Atoms.get_properties ase.atoms.Atoms.get_reciprocal_cell ase.atoms.Atoms.get_scaled_positions ase.atoms.Atoms.get_stress ase.atoms.Atoms.get_stresses ase.atoms.Atoms.get_tags ase.atoms.Atoms.get_temperature ase.atoms.Atoms.get_total_energy ase.atoms.Atoms.get_velocities ase.atoms.Atoms.get_volume ase.atoms.Atoms.has ase.atoms.Atoms.iterimages ase.atoms.Atoms.new_array ase.atoms.Atoms.number_of_lattice_vectors ase.atoms.Atoms.numbers ase.atoms.Atoms.pbc ase.atoms.Atoms.pop ase.atoms.Atoms.positions ase.atoms.Atoms.rattle ase.atoms.Atoms.repeat ase.atoms.Atoms.rotate_dihedral ase.atoms.Atoms.set_angle ase.atoms.Atoms.set_array ase.atoms.Atoms.set_atomic_numbers ase.atoms.Atoms.set_calculator ase.atoms.Atoms.set_celldisp ase.atoms.Atoms.set_center_of_mass ase.atoms.Atoms.set_chemical_symbols ase.atoms.Atoms.set_constraint ase.atoms.Atoms.set_distance ase.atoms.Atoms.set_initial_charges ase.atoms.Atoms.set_initial_magnetic_moments ase.atoms.Atoms.set_masses ase.atoms.Atoms.set_momenta ase.atoms.Atoms.set_pbc ase.atoms.Atoms.set_positions ase.atoms.Atoms.set_scaled_positions ase.atoms.Atoms.set_tags ase.atoms.Atoms.set_velocities ase.atoms.Atoms.symbols ase.atoms.Atoms.todict ase.atoms.Atoms.translate ase.atoms.Atoms.wrap ase.atoms.Atoms.write ase.atoms.default ase.atoms.string2vector 4 items passed all tests: 10 tests in ase.atoms.Atoms 6 tests in ase.atoms.Atoms.rotate 8 tests in ase.atoms.Atoms.set_cell 2 tests in ase.atoms.Atoms.set_dihedral 26 tests in 115 items. 26 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_build_tools_0 Trying: import ase Expecting nothing ok Trying: from ase.spacegroup import crystal Expecting nothing ok Trying: from ase.build.tools import cut Expecting nothing ok Trying: a = 4.05 Expecting nothing ok Trying: aluminium = crystal('Al', [(0,0,0)], spacegroup=225, cellpar=[a, a, a, 90, 90, 90]) Expecting nothing ok Trying: al111 = cut(aluminium, (1,-1,0), (0,1,-1), nlayers=3) Expecting nothing ok Trying: from ase.spacegroup import crystal Expecting nothing ok Trying: from ase.build.tools import cut Expecting nothing ok Trying: a = 9.04 Expecting nothing ok Trying: skutterudite = crystal( ('Co', 'Sb'), basis=[(0.25,0.25,0.25), (0.0, 0.335, 0.158)], spacegroup=204, cellpar=[a, a, a, 90, 90, 90]) Expecting nothing ok Trying: s = cut(skutterudite, origo=(0.25, 0.25, 0.25), extend=1.01) Expecting nothing ok Trying: from ase.build import bulk Expecting nothing ok Trying: from ase.build.tools import sort Expecting nothing ok Trying: a = 5.64 Expecting nothing ok Trying: nacl = bulk('NaCl', 'rocksalt', a=a) * (2, 1, 1) Expecting nothing ok Trying: nacl.get_chemical_symbols() Expecting: ['Na', 'Cl', 'Na', 'Cl'] ok Trying: nacl_sorted = sort(nacl) Expecting nothing ok Trying: nacl_sorted.get_chemical_symbols() Expecting: ['Cl', 'Cl', 'Na', 'Na'] ok Trying: np.all(nacl_sorted.cell == nacl.cell) Expecting: True ok Trying: import ase Expecting nothing ok Trying: from ase.spacegroup import crystal Expecting nothing ok Trying: from ase.build.tools import cut, stack Expecting nothing ok Trying: a_ag = 4.09 Expecting nothing ok Trying: ag = crystal(['Ag'], basis=[(0,0,0)], spacegroup=225, cellpar=[a_ag, a_ag, a_ag, 90., 90., 90.]) Expecting nothing ok Trying: ag110 = cut(ag, (0, 0, 3), (-1.5, 1.5, 0), nlayers=3) Expecting nothing ok Trying: a_si = 5.43 Expecting nothing ok Trying: si = crystal(['Si'], basis=[(0,0,0)], spacegroup=227, cellpar=[a_si, a_si, a_si, 90., 90., 90.]) Expecting nothing ok Trying: si110 = cut(si, (0, 0, 2), (-1, 1, 0), nlayers=3) Expecting nothing ok Trying: interface = stack(ag110, si110, maxstrain=1) Expecting nothing ok Trying: interface2 = stack(ag110, si110, maxstrain=1, distance=2.3) # doctest:+ELLIPSIS Expecting: Optimization terminated successfully. ... ok 9 items had no tests: ase.build.tools ase.build.tools.IncompatibleCellError ase.build.tools.minimize_tilt ase.build.tools.minimize_tilt_ij ase.build.tools.niggli_reduce ase.build.tools.reduce_lattice ase.build.tools.rotate ase.build.tools.rotation_matrix ase.build.tools.update_cell_and_positions 3 items passed all tests: 12 tests in ase.build.tools.cut 8 tests in ase.build.tools.sort 13 tests in ase.build.tools.stack 33 tests in 12 items. 33 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_cell_0 Trying: from ase.cell import Cell Expecting nothing ok Trying: cell = Cell.fromcellpar([4, 4, 4, 60, 60, 60]) Expecting nothing ok Trying: cell.bandpath('GXW', npoints=20) Expecting: BandPath(path='GXW', cell=[3x3], special_points={GKLUWX}, kpts=[20x3]) ok Trying: from ase.cell import Cell Expecting nothing ok Trying: cell = Cell.fromcellpar([4, 4, 4, 60, 60, 60]) Expecting nothing ok Trying: print(cell.get_bravais_lattice()) Expecting: FCC(a=5.65685) ok 128 items had no tests: ase.cell ase.cell.Cell ase.cell.Cell.T ase.cell.Cell.__abs__ ase.cell.Cell.__add__ ase.cell.Cell.__array__ ase.cell.Cell.__bool__ ase.cell.Cell.__contains__ ase.cell.Cell.__eq__ ase.cell.Cell.__ge__ ase.cell.Cell.__getitem__ ase.cell.Cell.__gt__ ase.cell.Cell.__init__ ase.cell.Cell.__iter__ ase.cell.Cell.__le__ ase.cell.Cell.__len__ ase.cell.Cell.__lt__ ase.cell.Cell.__matmul__ ase.cell.Cell.__mul__ ase.cell.Cell.__ne__ ase.cell.Cell.__neg__ ase.cell.Cell.__pos__ ase.cell.Cell.__pow__ ase.cell.Cell.__radd__ ase.cell.Cell.__repr__ ase.cell.Cell.__rmatmul__ ase.cell.Cell.__rmul__ ase.cell.Cell.__rpow__ ase.cell.Cell.__rsub__ ase.cell.Cell.__rtruediv__ ase.cell.Cell.__setitem__ ase.cell.Cell.__sub__ ase.cell.Cell.__truediv__ ase.cell.Cell.all ase.cell.Cell.angles ase.cell.Cell.any ase.cell.Cell.area ase.cell.Cell.areas ase.cell.Cell.argmax ase.cell.Cell.argmin ase.cell.Cell.argpartition ase.cell.Cell.argsort ase.cell.Cell.ascell ase.cell.Cell.astype ase.cell.Cell.base ase.cell.Cell.byteswap ase.cell.Cell.cartesian_positions ase.cell.Cell.cellpar ase.cell.Cell.choose ase.cell.Cell.clip ase.cell.Cell.complete ase.cell.Cell.compress ase.cell.Cell.conj ase.cell.Cell.conjugate ase.cell.Cell.copy ase.cell.Cell.ctypes ase.cell.Cell.cumprod ase.cell.Cell.cumsum ase.cell.Cell.data ase.cell.Cell.diagonal ase.cell.Cell.dot ase.cell.Cell.dtype ase.cell.Cell.dump ase.cell.Cell.dumps ase.cell.Cell.fill ase.cell.Cell.flags ase.cell.Cell.flat ase.cell.Cell.flatten ase.cell.Cell.fromcellpar ase.cell.Cell.getfield ase.cell.Cell.handedness ase.cell.Cell.imag ase.cell.Cell.item ase.cell.Cell.itemset ase.cell.Cell.itemsize ase.cell.Cell.lengths ase.cell.Cell.mask ase.cell.Cell.max ase.cell.Cell.mean ase.cell.Cell.min ase.cell.Cell.minkowski_reduce ase.cell.Cell.nbytes ase.cell.Cell.ndim ase.cell.Cell.new ase.cell.Cell.newbyteorder ase.cell.Cell.niggli_reduce ase.cell.Cell.nonzero ase.cell.Cell.normal ase.cell.Cell.normals ase.cell.Cell.orthorhombic ase.cell.Cell.partition ase.cell.Cell.permute_axes ase.cell.Cell.prod ase.cell.Cell.ptp ase.cell.Cell.put ase.cell.Cell.rank ase.cell.Cell.ravel ase.cell.Cell.real ase.cell.Cell.reciprocal ase.cell.Cell.repeat ase.cell.Cell.reshape ase.cell.Cell.resize ase.cell.Cell.round ase.cell.Cell.scaled_positions ase.cell.Cell.searchsorted ase.cell.Cell.setfield ase.cell.Cell.setflags ase.cell.Cell.shape ase.cell.Cell.size ase.cell.Cell.sort ase.cell.Cell.squeeze ase.cell.Cell.standard_form ase.cell.Cell.std ase.cell.Cell.strides ase.cell.Cell.sum ase.cell.Cell.swapaxes ase.cell.Cell.take ase.cell.Cell.tobytes ase.cell.Cell.todict ase.cell.Cell.tofile ase.cell.Cell.tolist ase.cell.Cell.tostring ase.cell.Cell.trace ase.cell.Cell.transpose ase.cell.Cell.uncomplete ase.cell.Cell.var ase.cell.Cell.view ase.cell.Cell.volume 2 items passed all tests: 3 tests in ase.cell.Cell.bandpath 3 tests in ase.cell.Cell.get_bravais_lattice 6 tests in 130 items. 6 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_calculators_v0 Trying: from ase.calculators.vasp import Vasp Expecting nothing ok Trying: calc = Vasp(label='mylabel', txt='vasp.out') # Redirect stdout Expecting nothing ok Trying: calc = Vasp(txt='myfile.txt') # Redirect stdout Expecting nothing ok Trying: calc = Vasp(txt='-') # Print vasp output to stdout Expecting nothing ok Trying: calc = Vasp(txt=None) # Suppress txt output Expecting nothing ok Trying: from ase.calculators.vasp import Vasp Expecting nothing ok Trying: calc = Vasp() Expecting nothing ok 79 items had no tests: ase.calculators.vasp.vasp ase.calculators.vasp.vasp.Vasp.__init__ ase.calculators.vasp.vasp.Vasp._indir ase.calculators.vasp.vasp.Vasp._read_magnetic_moment ase.calculators.vasp.vasp.Vasp._read_magnetic_moments ase.calculators.vasp.vasp.Vasp._read_massweighted_hessian_xml ase.calculators.vasp.vasp.Vasp._read_xml ase.calculators.vasp.vasp.Vasp._run ase.calculators.vasp.vasp.Vasp._set_old_keywords ase.calculators.vasp.vasp.Vasp._store_param_state ase.calculators.vasp.vasp.Vasp._txt_outstream ase.calculators.vasp.vasp.Vasp._xml_calc ase.calculators.vasp.vasp.Vasp.asdict ase.calculators.vasp.vasp.Vasp.atoms ase.calculators.vasp.vasp.Vasp.calculate ase.calculators.vasp.vasp.Vasp.check_state ase.calculators.vasp.vasp.Vasp.clear_results ase.calculators.vasp.vasp.Vasp.encut ase.calculators.vasp.vasp.Vasp.fromdict ase.calculators.vasp.vasp.Vasp.get_bz_k_points ase.calculators.vasp.vasp.Vasp.get_dos ase.calculators.vasp.vasp.Vasp.get_eigenvalues ase.calculators.vasp.vasp.Vasp.get_fermi_level ase.calculators.vasp.vasp.Vasp.get_homo_lumo ase.calculators.vasp.vasp.Vasp.get_homo_lumo_by_spin ase.calculators.vasp.vasp.Vasp.get_ibz_k_points ase.calculators.vasp.vasp.Vasp.get_k_point_weights ase.calculators.vasp.vasp.Vasp.get_kpt ase.calculators.vasp.vasp.Vasp.get_nonselfconsistent_energies ase.calculators.vasp.vasp.Vasp.get_number_of_bands ase.calculators.vasp.vasp.Vasp.get_number_of_electrons ase.calculators.vasp.vasp.Vasp.get_number_of_grid_points ase.calculators.vasp.vasp.Vasp.get_number_of_iterations ase.calculators.vasp.vasp.Vasp.get_number_of_spins ase.calculators.vasp.vasp.Vasp.get_occupation_numbers ase.calculators.vasp.vasp.Vasp.get_pseudo_density ase.calculators.vasp.vasp.Vasp.get_pseudo_wavefunction ase.calculators.vasp.vasp.Vasp.get_spin_polarized ase.calculators.vasp.vasp.Vasp.get_version ase.calculators.vasp.vasp.Vasp.get_vibrations ase.calculators.vasp.vasp.Vasp.get_xc_functional ase.calculators.vasp.vasp.Vasp.kpts ase.calculators.vasp.vasp.Vasp.load_file_iter ase.calculators.vasp.vasp.Vasp.make_command ase.calculators.vasp.vasp.Vasp.read ase.calculators.vasp.vasp.Vasp.read_atoms ase.calculators.vasp.vasp.Vasp.read_convergence ase.calculators.vasp.vasp.Vasp.read_dipole ase.calculators.vasp.vasp.Vasp.read_energy ase.calculators.vasp.vasp.Vasp.read_fermi ase.calculators.vasp.vasp.Vasp.read_forces ase.calculators.vasp.vasp.Vasp.read_json ase.calculators.vasp.vasp.Vasp.read_k_point_weights ase.calculators.vasp.vasp.Vasp.read_ldau ase.calculators.vasp.vasp.Vasp.read_mag ase.calculators.vasp.vasp.Vasp.read_nbands ase.calculators.vasp.vasp.Vasp.read_number_of_ionic_steps ase.calculators.vasp.vasp.Vasp.read_number_of_iterations ase.calculators.vasp.vasp.Vasp.read_outcar ase.calculators.vasp.vasp.Vasp.read_relaxed ase.calculators.vasp.vasp.Vasp.read_results ase.calculators.vasp.vasp.Vasp.read_sort ase.calculators.vasp.vasp.Vasp.read_spinpol ase.calculators.vasp.vasp.Vasp.read_stress ase.calculators.vasp.vasp.Vasp.read_version ase.calculators.vasp.vasp.Vasp.read_vib_freq ase.calculators.vasp.vasp.Vasp.reset ase.calculators.vasp.vasp.Vasp.set ase.calculators.vasp.vasp.Vasp.strip_warnings ase.calculators.vasp.vasp.Vasp.txt ase.calculators.vasp.vasp.Vasp.update_atoms ase.calculators.vasp.vasp.Vasp.write_input ase.calculators.vasp.vasp.Vasp.write_json ase.calculators.vasp.vasp.Vasp.xc ase.calculators.vasp.vasp._prohibit_directory_in_label ase.calculators.vasp.vasp.check_atoms ase.calculators.vasp.vasp.check_atoms_type ase.calculators.vasp.vasp.check_cell ase.calculators.vasp.vasp.check_pbc 2 items passed all tests: 5 tests in ase.calculators.vasp.vasp.Vasp 3 tests in ase.calculators.vasp.vasp.Vasp.load_file 8 tests in 81 items. 8 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_collections_c0 Trying: from ase.collections import s22 Expecting nothing ok Trying: len(s22) Expecting: 22 ok Trying: s22.names[:3] Expecting: ['Ammonia_dimer', 'Water_dimer', 'Formic_acid_dimer'] ok Trying: dimer = s22['Water_dimer'] Expecting nothing ok Trying: dimer.get_chemical_symbols() Expecting: ['O', 'H', 'H', 'O', 'H', 'H'] ok Trying: s22.data['Ammonia_dimer'] Expecting: {'cc_energy': -0.1375} ok Trying: sum(len(atoms) for atoms in s22) Expecting: 414 ok 11 items had no tests: ase.collections.collection ase.collections.collection.Collection.__getitem__ ase.collections.collection.Collection.__init__ ase.collections.collection.Collection.__iter__ ase.collections.collection.Collection.__len__ ase.collections.collection.Collection.__repr__ ase.collections.collection.Collection.__str__ ase.collections.collection.Collection._read ase.collections.collection.Collection.data ase.collections.collection.Collection.has ase.collections.collection.Collection.names 1 item passed all tests: 7 tests in ase.collections.collection.Collection 7 tests in 12 items. 7 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_dft_kpoints_0 Trying: from ase.lattice import CUB Expecting nothing ok Trying: path = CUB(3).bandpath() Expecting nothing ok Trying: path Expecting: BandPath(path='GXMGRX,MR', cell=[3x3], special_points={GMRX}, kpts=[40x3]) ok Trying: from ase.io.jsonio import read_json Expecting nothing ok Trying: path.write('mybandpath.json') Expecting nothing ok Trying: read_json('mybandpath.json') Expecting: BandPath(path='GXMGRX,MR', cell=[3x3], special_points={GMRX}, kpts=[40x3]) ok Trying: parse_path_string('GX') Expecting: [['G', 'X']] ok Trying: parse_path_string('GX,M1A') Expecting: [['G', 'X'], ['M1', 'A']] ok 35 items had no tests: ase.dft.kpoints ase.dft.kpoints.BandPath.__getitem__ ase.dft.kpoints.BandPath.__init__ ase.dft.kpoints.BandPath.__iter__ ase.dft.kpoints.BandPath.__repr__ ase.dft.kpoints.BandPath._find_special_point_indices ase.dft.kpoints.BandPath._scale ase.dft.kpoints.BandPath.cartesian_kpts ase.dft.kpoints.BandPath.cell ase.dft.kpoints.BandPath.free_electron_band_structure ase.dft.kpoints.BandPath.get_linear_kpoint_axis ase.dft.kpoints.BandPath.icell ase.dft.kpoints.BandPath.interpolate ase.dft.kpoints.BandPath.kpts ase.dft.kpoints.BandPath.path ase.dft.kpoints.BandPath.plot ase.dft.kpoints.BandPath.special_points ase.dft.kpoints.BandPath.todict ase.dft.kpoints.BandPath.transform ase.dft.kpoints._mindistance2monkhorstpack ase.dft.kpoints.bandpath ase.dft.kpoints.find_bandpath_kinks ase.dft.kpoints.get_monkhorst_pack_size_and_offset ase.dft.kpoints.get_monkhorst_shape ase.dft.kpoints.get_special_points ase.dft.kpoints.indices_to_axis_coords ase.dft.kpoints.kpoint_convert ase.dft.kpoints.labels_from_kpts ase.dft.kpoints.mindistance2monkhorstpack ase.dft.kpoints.monkhorst_pack ase.dft.kpoints.monkhorst_pack_interpolate ase.dft.kpoints.normalize_special_points ase.dft.kpoints.paths2kpts ase.dft.kpoints.resolve_custom_points ase.dft.kpoints.resolve_kpt_path_string 2 items passed all tests: 6 tests in ase.dft.kpoints.BandPath 2 tests in ase.dft.kpoints.parse_path_string 8 tests in 37 items. 8 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_eos_0 Trying: from ase.build import bulk Expecting nothing ok Trying: from ase.calculators.emt import EMT Expecting nothing ok Trying: from ase.eos import calculate_eos Expecting nothing ok Trying: a = bulk('Cu', 'fcc', a=3.6) Expecting nothing ok Trying: a.calc = EMT() Expecting nothing ok Trying: eos = calculate_eos(a, trajectory='Cu.traj') Expecting nothing ok Trying: v, e, B = eos.fit() Expecting nothing ok Trying: a = (4 * v)**(1 / 3.0) Expecting nothing ok Trying: print('{0:.6f}'.format(a)) Expecting: 3.589825 ok 21 items had no tests: ase.eos ase.eos.CLICommand ase.eos.CLICommand.add_arguments ase.eos.CLICommand.run ase.eos.EquationOfState ase.eos.EquationOfState.__init__ ase.eos.EquationOfState.fit ase.eos.EquationOfState.fit_sjeos ase.eos.EquationOfState.getplotdata ase.eos.EquationOfState.plot ase.eos.antonschmidt ase.eos.birch ase.eos.birchmurnaghan ase.eos.check_birchmurnaghan ase.eos.murnaghan ase.eos.p3 ase.eos.parabola ase.eos.plot ase.eos.pouriertarantola ase.eos.taylor ase.eos.vinet 1 item passed all tests: 9 tests in ase.eos.calculate_eos 9 tests in 22 items. 9 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_formula_0 Trying: 'OH' in Formula('H2O') Expecting: True ok Trying: 'O2' in Formula('H2O') Expecting: False ok Trying: divmod(Formula('H2O'), 'H') Expecting: (2, Formula('O')) ok Trying: Formula('CO') == Formula('OC') Expecting: True ok Trying: f = Formula('OH2') Expecting nothing ok Trying: '{f}, {f:hill}, {f:latex}'.format(f=f) Expecting: 'OH2, H2O, OH$_{2}$' ok Trying: from ase.formula import Formula Expecting nothing ok Trying: w = Formula('H2O') Expecting nothing ok Trying: w.count() Expecting: {'H': 2, 'O': 1} ok Trying: 'H' in w Expecting: True ok Trying: w == 'HOH' Expecting: True ok Trying: f'{w:latex}' Expecting: 'H$_{2}$O' ok Trying: w.format('latex') Expecting: 'H$_{2}$O' ok Trying: divmod(6 * w + 'Cu', w) Expecting: (6, Formula('Cu')) ok Trying: Formula('H2O').count() Expecting: {'H': 2, 'O': 1} ok Trying: Formula('H2O').format('html') Expecting: 'H2O' ok Trying: Formula.from_dict({'H': 2}) Expecting: Formula('H2') ok Trying: Formula('2H2O').reduce() Expecting: (Formula('H2O'), 2) ok Trying: Formula('CO2').stoichiometry() Expecting: (Formula('AB2'), Formula('CO2'), 1) ok Trying: Formula('(H2O)4').stoichiometry() Expecting: (Formula('AB2'), Formula('OH2'), 4) ok Trying: dict2str({'A': 1, 'B': 2}) Expecting: 'AB2' ok Trying: parse('2A+BC2') Expecting: [('A', 2), (['B', ('C', 2)], 1)] ok Trying: parse('10(H2O)') Expecting: [(([('H', 2), 'O'], 1), 10)] ok Trying: strip_number('10AB2') Expecting: (10, 'AB2') ok Trying: strip_number('AB2') Expecting: (1, 'AB2') ok 26 items had no tests: ase.formula ase.formula.Formula ase.formula.Formula.__add__ ase.formula.Formula.__floordiv__ ase.formula.Formula.__getitem__ ase.formula.Formula.__iter__ ase.formula.Formula.__len__ ase.formula.Formula.__mod__ ase.formula.Formula.__mul__ ase.formula.Formula.__radd__ ase.formula.Formula.__rdivmod__ ase.formula.Formula.__repr__ ase.formula.Formula.__rfloordiv__ ase.formula.Formula.__rmod__ ase.formula.Formula.__rmul__ ase.formula.Formula.__str__ ase.formula.Formula._reduce ase.formula.Formula._tostr ase.formula.Formula._tree_iter ase.formula.Formula.convert ase.formula.Formula.from_list ase.formula.count_tree ase.formula.formula_hill ase.formula.formula_metal ase.formula.periodic_table_order ase.formula.tree2str 14 items passed all tests: 2 tests in ase.formula.Formula.__contains__ 1 test in ase.formula.Formula.__divmod__ 1 test in ase.formula.Formula.__eq__ 2 tests in ase.formula.Formula.__format__ 8 tests in ase.formula.Formula.__init__ 1 test in ase.formula.Formula.count 1 test in ase.formula.Formula.format 1 test in ase.formula.Formula.from_dict 1 test in ase.formula.Formula.reduce 2 tests in ase.formula.Formula.stoichiometry 1 test in ase.formula.dict2str 1 test in ase.formula.parse 1 test in ase.formula.parse2 2 tests in ase.formula.strip_number 25 tests in 40 items. 25 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_geometry_cell0 Trying: from ase.geometry.cell import cellpar_to_cell Expecting nothing ok Trying: cell = cellpar_to_cell([1, 2, 4, 10, 20, 30], (0, 1, 1), (1, 2, 3)) Expecting nothing ok Trying: np.round(cell, 3) Expecting: array([[ 0.816, -0.408, 0.408], [ 1.992, -0.13 , 0.13 ], [ 3.859, -0.745, 0.745]]) ok 8 items had no tests: ase.geometry.cell ase.geometry.cell.angle ase.geometry.cell.cell_to_cellpar ase.geometry.cell.complete_cell ase.geometry.cell.is_orthorhombic ase.geometry.cell.metric_from_cell ase.geometry.cell.orthorhombic ase.geometry.cell.unit_vector 1 item passed all tests: 3 tests in ase.geometry.cell.cellpar_to_cell 3 tests in 9 items. 3 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_geometry_geom0 Trying: import numpy as np Expecting nothing ok Trying: from ase.spacegroup import crystal Expecting nothing ok Trying: from ase.geometry.geometry import get_layers Expecting nothing ok Trying: atoms = crystal('Al', [(0,0,0)], spacegroup=225, cellpar=4.05) Expecting nothing ok Trying: np.round(atoms.positions, decimals=5) # doctest: +NORMALIZE_WHITESPACE Expecting: array([[ 0. , 0. , 0. ], [ 0. , 2.025, 2.025], [ 2.025, 0. , 2.025], [ 2.025, 2.025, 0. ]]) ok Trying: get_layers(atoms, (0,0,1)) # doctest: +ELLIPSIS Expecting: (array([0, 1, 1, 0]...), array([ 0. , 2.025])) ok Trying: from ase.geometry import wrap_positions Expecting nothing ok Trying: wrap_positions([[-0.1, 1.01, -0.5]], [[1, 0, 0], [0, 1, 0], [0, 0, 4]], pbc=[1, 1, 0]) Expecting: array([[ 0.9 , 0.01, -0.5 ]]) ok 15 items had no tests: ase.geometry.geometry ase.geometry.geometry._row_col_from_pdist ase.geometry.geometry.conditional_find_mic ase.geometry.geometry.find_mic ase.geometry.geometry.general_find_mic ase.geometry.geometry.get_angles ase.geometry.geometry.get_angles_derivatives ase.geometry.geometry.get_dihedrals ase.geometry.geometry.get_dihedrals_derivatives ase.geometry.geometry.get_distances ase.geometry.geometry.get_distances_derivatives ase.geometry.geometry.get_duplicate_atoms ase.geometry.geometry.naive_find_mic ase.geometry.geometry.permute_axes ase.geometry.geometry.translate_pretty 2 items passed all tests: 6 tests in ase.geometry.geometry.get_layers 2 tests in ase.geometry.geometry.wrap_positions 8 tests in 17 items. 8 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_io_ulm_0 Trying: import numpy as np Expecting nothing ok Trying: import ase.io.ulm as ulm Expecting nothing ok Trying: with ulm.open('x.ulm', 'w') as w: w.write(a=np.ones(7), b=42, c='abc') w.write(d=3.14) Expecting nothing ok Trying: r = ulm.open('x.ulm') Expecting nothing ok Trying: print(r.c) Expecting: abc ok Trying: r.close() Expecting nothing ok Trying: w = ulm.open('x.ulm', 'a') Expecting nothing ok Trying: w.add_array('bigarray', (10, 1000), float) Expecting nothing ok Trying: for i in range(10): w.fill(np.ones(1000)) Expecting nothing ok Trying: w.close() Expecting nothing ok Trying: with ulm.open('x.ulm') as r: print(r.keys()) Expecting: dict_keys(['a', 'b', 'c', 'd']) ok Trying: with ulm.open('x.ulm', index=1) as r: print(r.keys()) Expecting: dict_keys(['bigarray']) ok Trying: for i, r in enumerate(ulm.Reader('x.ulm')): for k in r.keys(): print(i, k) Expecting: 0 a 0 b 0 c 0 d 1 bigarray ok Trying: r.close() Expecting nothing ok Trying: r = ulm.Reader('x.ulm') Expecting nothing ok Trying: r[1].bigarray.shape Expecting: (10, 1000) ok Trying: r.close() Expecting nothing ok 56 items had no tests: ase.io.ulm.DummyWriter ase.io.ulm.DummyWriter.__enter__ ase.io.ulm.DummyWriter.__exit__ ase.io.ulm.DummyWriter.__len__ ase.io.ulm.DummyWriter.add_array ase.io.ulm.DummyWriter.child ase.io.ulm.DummyWriter.close ase.io.ulm.DummyWriter.fill ase.io.ulm.DummyWriter.sync ase.io.ulm.DummyWriter.write ase.io.ulm.InvalidULMFileError ase.io.ulm.NDArrayReader ase.io.ulm.NDArrayReader.__getitem__ ase.io.ulm.NDArrayReader.__init__ ase.io.ulm.NDArrayReader.__len__ ase.io.ulm.NDArrayReader.proxy ase.io.ulm.NDArrayReader.read ase.io.ulm.Reader ase.io.ulm.Reader.__contains__ ase.io.ulm.Reader.__enter__ ase.io.ulm.Reader.__exit__ ase.io.ulm.Reader.__getattr__ ase.io.ulm.Reader.__getitem__ ase.io.ulm.Reader.__init__ ase.io.ulm.Reader.__iter__ ase.io.ulm.Reader.__len__ ase.io.ulm.Reader.__str__ ase.io.ulm.Reader._parse_data ase.io.ulm.Reader._read_data ase.io.ulm.Reader.asdict ase.io.ulm.Reader.close ase.io.ulm.Reader.get ase.io.ulm.Reader.get_tag ase.io.ulm.Reader.keys ase.io.ulm.Reader.proxy ase.io.ulm.Reader.tostr ase.io.ulm.Writer ase.io.ulm.Writer.__enter__ ase.io.ulm.Writer.__exit__ ase.io.ulm.Writer.__init__ ase.io.ulm.Writer.__len__ ase.io.ulm.Writer._write_header ase.io.ulm.Writer.add_array ase.io.ulm.Writer.child ase.io.ulm.Writer.close ase.io.ulm.Writer.fill ase.io.ulm.Writer.sync ase.io.ulm.Writer.write ase.io.ulm.align ase.io.ulm.copy ase.io.ulm.file_has_fileno ase.io.ulm.open ase.io.ulm.print_ulm_info ase.io.ulm.read_header ase.io.ulm.readints ase.io.ulm.writeint 1 item passed all tests: 17 tests in ase.io.ulm 17 tests in 57 items. 17 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_lattice_0 Trying: from ase.lattice import FCC, MCL Expecting nothing ok Trying: FCC.name Expecting: 'FCC' ok Trying: FCC.longname Expecting: 'face-centred cubic' ok Trying: FCC.pearson_symbol Expecting: 'cF' ok Trying: MCL.parameters Expecting: ('a', 'b', 'c', 'alpha') ok Trying: MCL(3, 4, 5, 80) Expecting: MCL(a=3, b=4, c=5, alpha=80) ok Trying: from ase.lattice import BCT Expecting nothing ok Trying: BCT(3, 5).bandpath() Expecting: BandPath(path='GXYSGZS1NPY1Z,XP', cell=[3x3], special_points={GNPSS1XYY1Z}, kpts=[51x3]) ok Trying: BCT(3, 5).special_path Expecting: 'GXYSGZS1NPY1Z,XP' ok Trying: from ase.lattice import BCT Expecting nothing ok Trying: BCT(3, 5).special_point_names Expecting: ['G', 'N', 'P', 'S', 'S1', 'X', 'Y', 'Y1', 'Z'] ok Trying: from ase.lattice import BCT Expecting nothing ok Trying: BCT(3, 5).variant Expecting: 'BCT2' ok 132 items had no tests: ase.lattice ase.lattice.BCC ase.lattice.BCC._cell ase.lattice.BCT ase.lattice.BCT.__init__ ase.lattice.BCT._cell ase.lattice.BCT._special_points ase.lattice.BCT._variant_name ase.lattice.BravaisLattice.__format__ ase.lattice.BravaisLattice.__getattr__ ase.lattice.BravaisLattice.__init__ ase.lattice.BravaisLattice.__repr__ ase.lattice.BravaisLattice.__str__ ase.lattice.BravaisLattice._cell ase.lattice.BravaisLattice._special_points ase.lattice.BravaisLattice._variant_name ase.lattice.BravaisLattice.cellpar ase.lattice.BravaisLattice.conventional ase.lattice.BravaisLattice.description ase.lattice.BravaisLattice.get_special_points ase.lattice.BravaisLattice.get_special_points_array ase.lattice.BravaisLattice.plot_bz ase.lattice.BravaisLattice.tocell ase.lattice.BravaisLattice.type_description ase.lattice.BravaisLattice.vars ase.lattice.CRECT ase.lattice.CRECT.__init__ ase.lattice.CRECT._cell ase.lattice.CRECT._special_points ase.lattice.CUB ase.lattice.CUB._cell ase.lattice.Cubic ase.lattice.Cubic.__init__ ase.lattice.FCC ase.lattice.FCC._cell ase.lattice.HEX ase.lattice.HEX.__init__ ase.lattice.HEX._cell ase.lattice.HEX2D ase.lattice.HEX2D.__init__ ase.lattice.HEX2D._cell ase.lattice.LINE ase.lattice.LINE.__init__ ase.lattice.LINE._cell ase.lattice.LatticeChecker ase.lattice.LatticeChecker.BCC ase.lattice.LatticeChecker.BCT ase.lattice.LatticeChecker.CRECT ase.lattice.LatticeChecker.CUB ase.lattice.LatticeChecker.FCC ase.lattice.LatticeChecker.HEX ase.lattice.LatticeChecker.HEX2D ase.lattice.LatticeChecker.LINE ase.lattice.LatticeChecker.MCL ase.lattice.LatticeChecker.MCLC ase.lattice.LatticeChecker.OBL ase.lattice.LatticeChecker.ORC ase.lattice.LatticeChecker.ORCC ase.lattice.LatticeChecker.ORCF ase.lattice.LatticeChecker.ORCI ase.lattice.LatticeChecker.RECT ase.lattice.LatticeChecker.RHL ase.lattice.LatticeChecker.SQR ase.lattice.LatticeChecker.TET ase.lattice.LatticeChecker.TRI ase.lattice.LatticeChecker.__init__ ase.lattice.LatticeChecker._bct_orci_lengths ase.lattice.LatticeChecker._check ase.lattice.LatticeChecker._orcc_ab ase.lattice.LatticeChecker.match ase.lattice.LatticeChecker.query ase.lattice.MCL ase.lattice.MCL.__init__ ase.lattice.MCL._cell ase.lattice.MCL._special_points ase.lattice.MCL._variant_name ase.lattice.MCLC ase.lattice.MCLC.__init__ ase.lattice.MCLC._cell ase.lattice.MCLC._special_points ase.lattice.MCLC._variant_name ase.lattice.OBL ase.lattice.OBL.__init__ ase.lattice.OBL._cell ase.lattice.OBL._special_points ase.lattice.ORC ase.lattice.ORC._cell ase.lattice.ORCC ase.lattice.ORCC.__init__ ase.lattice.ORCC._cell ase.lattice.ORCC._special_points ase.lattice.ORCF ase.lattice.ORCF._cell ase.lattice.ORCF._special_points ase.lattice.ORCF._variant_name ase.lattice.ORCI ase.lattice.ORCI._cell ase.lattice.ORCI._special_points ase.lattice.Orthorhombic ase.lattice.Orthorhombic.__init__ ase.lattice.RECT ase.lattice.RECT.__init__ ase.lattice.RECT._cell ase.lattice.RHL ase.lattice.RHL.__init__ ase.lattice.RHL._cell ase.lattice.RHL._special_points ase.lattice.RHL._variant_name ase.lattice.SQR ase.lattice.SQR.__init__ ase.lattice.SQR._cell ase.lattice.TET ase.lattice.TET.__init__ ase.lattice.TET._cell ase.lattice.TRI ase.lattice.TRI.__init__ ase.lattice.TRI._cell ase.lattice.TRI._special_points ase.lattice.TRI._variant_name ase.lattice.UnconventionalLattice ase.lattice.Variant ase.lattice.Variant.__init__ ase.lattice.Variant.__str__ ase.lattice.all_variants ase.lattice.bravaisclass ase.lattice.celldiff ase.lattice.check_mcl ase.lattice.check_orc ase.lattice.check_rect ase.lattice.get_lattice_from_canonical_cell ase.lattice.get_subset_points ase.lattice.identify_lattice 5 items passed all tests: 6 tests in ase.lattice.BravaisLattice 2 tests in ase.lattice.BravaisLattice.bandpath 1 test in ase.lattice.BravaisLattice.special_path 2 tests in ase.lattice.BravaisLattice.special_point_names 2 tests in ase.lattice.BravaisLattice.variant 13 tests in 137 items. 13 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_phasediagram_0 Trying: from ase.phasediagram import Pourbaix, solvated Expecting nothing ok Trying: refs = solvated('CoO') + [ ('Co', 0.0), ('CoO', -2.509), ('Co3O4', -9.402)] Expecting nothing ok Trying: pb = Pourbaix(refs, Co=3, O=4) Expecting nothing ok Trying: coefs, energy = pb.decompose(U=1.5, pH=0, concentration=1e-6, verbose=True) Expecting: 0 HCoO2-(aq) -3.974 1 CoO2--(aq) -3.098 2 H2O(aq) -2.458 3 CoOH+(aq) -2.787 4 CoO(aq) -2.265 5 CoOH++(aq) -1.355 6 Co++(aq) -0.921 7 H+(aq) 0.000 8 Co+++(aq) 1.030 9 Co 0.000 10 CoO -2.509 11 Co3O4 -9.402 12 e- -1.500 reference coefficient energy ------------------------------------ H2O(aq) 4 -2.458 Co++(aq) 3 -0.921 H+(aq) -8 0.000 e- -2 -1.500 ------------------------------------ Total energy: -9.596 ------------------------------------ ok 18 items had no tests: ase.phasediagram ase.phasediagram.PhaseDiagram ase.phasediagram.PhaseDiagram.__init__ ase.phasediagram.PhaseDiagram.decompose ase.phasediagram.PhaseDiagram.plot ase.phasediagram.PhaseDiagram.plot2d2 ase.phasediagram.PhaseDiagram.plot2d3 ase.phasediagram.PhaseDiagram.plot3d3 ase.phasediagram.PhaseDiagram.plot3d4 ase.phasediagram.Pourbaix ase.phasediagram.Pourbaix.__init__ ase.phasediagram.Pourbaix.colorfunction ase.phasediagram.Pourbaix.diagram ase.phasediagram.bisect ase.phasediagram.float2str ase.phasediagram.parse_formula ase.phasediagram.print_results ase.phasediagram.solvated 1 item passed all tests: 4 tests in ase.phasediagram.Pourbaix.decompose 4 tests in 19 items. 4 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_spacegroup_sp0 Trying: from ase.spacegroup import Spacegroup Expecting nothing ok Trying: sg = Spacegroup(225) Expecting nothing ok Trying: print('Space group', sg.no, sg.symbol) Expecting: Space group 225 F m -3 m ok Trying: sg.scaled_primitive_cell Expecting: array([[ 0. , 0.5, 0.5], [ 0.5, 0. , 0.5], [ 0.5, 0.5, 0. ]]) ok Trying: sites, kinds = sg.equivalent_sites([[0,0,0]]) Expecting nothing ok Trying: sites Expecting: array([[ 0. , 0. , 0. ], [ 0. , 0.5, 0.5], [ 0.5, 0. , 0.5], [ 0.5, 0.5, 0. ]]) ok Trying: from ase.spacegroup import Spacegroup Expecting nothing ok Trying: sg = Spacegroup(225) # fcc Expecting nothing ok Trying: sg.equivalent_lattice_points([[0, 0, 2]]) Expecting: array([[ 0, 0, -2], [ 0, -2, 0], [-2, 0, 0], [ 2, 0, 0], [ 0, 2, 0], [ 0, 0, 2]]) ok Trying: from ase.spacegroup import Spacegroup Expecting nothing ok Trying: sg = Spacegroup(225) # fcc Expecting nothing ok Trying: sg.equivalent_reflections([[0, 0, 2]]) Expecting: array([[ 0, 0, -2], [ 0, -2, 0], [-2, 0, 0], [ 2, 0, 0], [ 0, 2, 0], [ 0, 0, 2]]) ok Trying: from ase.spacegroup import Spacegroup Expecting nothing ok Trying: sg = Spacegroup(225) # fcc Expecting nothing ok Trying: sites, kinds = sg.equivalent_sites([[0, 0, 0], [0.5, 0.0, 0.0]]) Expecting nothing ok Trying: sites Expecting: array([[ 0. , 0. , 0. ], [ 0. , 0.5, 0.5], [ 0.5, 0. , 0.5], [ 0.5, 0.5, 0. ], [ 0.5, 0. , 0. ], [ 0. , 0.5, 0. ], [ 0. , 0. , 0.5], [ 0.5, 0.5, 0.5]]) ok Trying: kinds Expecting: [0, 0, 0, 0, 1, 1, 1, 1] ok Trying: from ase.spacegroup import Spacegroup Expecting nothing ok Trying: sg = Spacegroup(225) # fcc Expecting nothing ok Trying: sg.symmetry_normalised_reflections([[2, 0, 0], [0, 2, 0]]) Expecting: array([[ 0, 0, -2], [ 0, 0, -2]]) ok Trying: from ase.spacegroup import Spacegroup Expecting nothing ok Trying: sg = Spacegroup(225) # fcc Expecting nothing ok Trying: sg.symmetry_normalised_sites([[0.0, 0.5, 0.5], [1.0, 1.0, 0.0]]) Expecting: array([[ 0., 0., 0.], [ 0., 0., 0.]]) ok Trying: from ase.spacegroup import Spacegroup Expecting nothing ok Trying: sg = Spacegroup(225) # fcc Expecting nothing ok Trying: sg.tag_sites([[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [1.0, 0.0, 0.0], [0.5, 0.0, 0.0]]) Expecting: array([0, 0, 0, 1]) ok Trying: from ase.spacegroup import Spacegroup Expecting nothing ok Trying: sg = Spacegroup(225) # fcc Expecting nothing ok Trying: sg.unique_reflections([[ 2, 0, 0], [ 0, -2, 0], [ 2, 2, 0], [ 0, -2, -2]]) Expecting: array([[2, 0, 0], [2, 2, 0]]) ok Trying: from ase.spacegroup import Spacegroup Expecting nothing ok Trying: sg = Spacegroup(225) # fcc Expecting nothing ok Trying: sg.unique_sites([[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [1.0, 0.0, 0.0], [0.5, 0.0, 0.0]]) Expecting: array([[ 0. , 0. , 0. ], [ 0.5, 0. , 0. ]]) ok Trying: symlist = [ 'x,y,z', '-y+1/2,x+1/2,z', '-y,-x,-z', 'x-1/4, y-1/4, -z' ] Expecting nothing ok Trying: rot, trans = parse_sitesym(symlist) Expecting nothing ok Trying: rot Expecting: array([[[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], [[ 0, -1, 0], [ 1, 0, 0], [ 0, 0, 1]], [[ 0, -1, 0], [-1, 0, 0], [ 0, 0, -1]], [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]]) ok Trying: trans Expecting: array([[ 0. , 0. , 0. ], [ 0.5 , 0.5 , 0. ], [ 0. , 0. , 0. ], [-0.25, -0.25, 0. ]]) ok Trying: parse_sitesym_element("x") Expecting: ([(0, 1)], 0.0) ok Trying: parse_sitesym_element("-1/2-y") Expecting: ([(1, -1)], -0.5) ok Trying: parse_sitesym_element("z+0.25") Expecting: ([(2, 1)], 0.25) ok Trying: parse_sitesym_element("x-z+0.5") Expecting: ([(0, 1), (2, -1)], 0.5) ok 37 items had no tests: ase.spacegroup.spacegroup ase.spacegroup.spacegroup.Spacegroup.__eq__ ase.spacegroup.spacegroup.Spacegroup.__index__ ase.spacegroup.spacegroup.Spacegroup.__init__ ase.spacegroup.spacegroup.Spacegroup.__lt__ ase.spacegroup.spacegroup.Spacegroup.__ne__ ase.spacegroup.spacegroup.Spacegroup.__repr__ ase.spacegroup.spacegroup.Spacegroup.__str__ ase.spacegroup.spacegroup.Spacegroup._get_nsymop ase.spacegroup.spacegroup.Spacegroup.centrosymmetric ase.spacegroup.spacegroup.Spacegroup.get_op ase.spacegroup.spacegroup.Spacegroup.get_rotations ase.spacegroup.spacegroup.Spacegroup.get_symop ase.spacegroup.spacegroup.Spacegroup.lattice ase.spacegroup.spacegroup.Spacegroup.no ase.spacegroup.spacegroup.Spacegroup.nsubtrans ase.spacegroup.spacegroup.Spacegroup.nsymop ase.spacegroup.spacegroup.Spacegroup.reciprocal_cell ase.spacegroup.spacegroup.Spacegroup.rotations ase.spacegroup.spacegroup.Spacegroup.scaled_primitive_cell ase.spacegroup.spacegroup.Spacegroup.setting ase.spacegroup.spacegroup.Spacegroup.subtrans ase.spacegroup.spacegroup.Spacegroup.symbol ase.spacegroup.spacegroup.Spacegroup.todict ase.spacegroup.spacegroup.Spacegroup.translations ase.spacegroup.spacegroup.SpacegroupError ase.spacegroup.spacegroup.SpacegroupNotFoundError ase.spacegroup.spacegroup.SpacegroupValueError ase.spacegroup.spacegroup._read_datafile ase.spacegroup.spacegroup._read_datafile_entry ase.spacegroup.spacegroup._skip_to_blank ase.spacegroup.spacegroup._skip_to_nonblank ase.spacegroup.spacegroup.format_symbol ase.spacegroup.spacegroup.get_datafile ase.spacegroup.spacegroup.get_spacegroup ase.spacegroup.spacegroup.parse_sitesym_single ase.spacegroup.spacegroup.spacegroup_from_data 11 items passed all tests: 6 tests in ase.spacegroup.spacegroup.Spacegroup 3 tests in ase.spacegroup.spacegroup.Spacegroup.equivalent_lattice_points 3 tests in ase.spacegroup.spacegroup.Spacegroup.equivalent_reflections 5 tests in ase.spacegroup.spacegroup.Spacegroup.equivalent_sites 3 tests in ase.spacegroup.spacegroup.Spacegroup.symmetry_normalised_reflections 3 tests in ase.spacegroup.spacegroup.Spacegroup.symmetry_normalised_sites 3 tests in ase.spacegroup.spacegroup.Spacegroup.tag_sites 3 tests in ase.spacegroup.spacegroup.Spacegroup.unique_reflections 3 tests in ase.spacegroup.spacegroup.Spacegroup.unique_sites 4 tests in ase.spacegroup.spacegroup.parse_sitesym 4 tests in ase.spacegroup.spacegroup.parse_sitesym_element 40 tests in 48 items. 40 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_spacegroup_xt0 Trying: diamond = crystal('C', [(0,0,0)], spacegroup=227, cellpar=[3.57, 3.57, 3.57, 90, 90, 90], size=(2,1,1)) Expecting nothing ok Trying: skutterudite = crystal(('Co', 'Sb'), basis=[(0.25,0.25,0.25), (0.0, 0.335, 0.158)], spacegroup=204, cellpar=[9.04, 9.04, 9.04, 90, 90, 90]) Expecting nothing ok Trying: len(skutterudite) Expecting: 32 ok 2 items had no tests: ase.spacegroup.xtal ase.spacegroup.xtal.parse_symbols 1 item passed all tests: 4 tests in ase.spacegroup.xtal.crystal 4 tests in 3 items. 4 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_doctest_ase_symbols_0 Trying: from ase.build import molecule Expecting nothing ok Trying: atoms = molecule('CH3CH2OH') Expecting nothing ok Trying: atoms.symbols Expecting: Symbols('C2OH6') ok Trying: atoms.symbols[:3] Expecting: Symbols('C2O') ok Trying: atoms.symbols == 'H' # doctest: +ELLIPSIS Expecting: array([False, False, False, True, True, True, True, True, True]...) ok Trying: atoms.symbols[-3:] = 'Pu' Expecting nothing ok Trying: atoms.symbols Expecting: Symbols('C2OH3Pu3') ok Trying: atoms.symbols[3:6] = 'Mo2U' Expecting nothing ok Trying: atoms.symbols Expecting: Symbols('C2OMo2UPu3') ok Trying: atoms.symbols.formula Expecting: Formula('C2OMo2UPu3') ok Trying: from ase.build import molecule Expecting nothing ok Trying: atoms = molecule('CH3CH2OH') Expecting nothing ok Trying: atoms.symbols.indices() Expecting: {'C': array([0, 1]), 'O': array([2]), 'H': array([3, 4, 5, 6, 7, 8])} ok Trying: from ase import Atoms Expecting nothing ok Trying: atoms = Atoms('CH3CH2OH') Expecting nothing ok Trying: atoms.symbols.species_indices() Expecting: [0, 0, 1, 2, 1, 3, 4, 0, 5] ok 16 items had no tests: ase.symbols ase.symbols.Symbols.__eq__ ase.symbols.Symbols.__getitem__ ase.symbols.Symbols.__init__ ase.symbols.Symbols.__iter__ ase.symbols.Symbols.__len__ ase.symbols.Symbols.__repr__ ase.symbols.Symbols.__setitem__ ase.symbols.Symbols.__str__ ase.symbols.Symbols.formula ase.symbols.Symbols.fromsymbols ase.symbols.Symbols.get_chemical_formula ase.symbols.Symbols.search ase.symbols.Symbols.species ase.symbols.string2symbols ase.symbols.symbols2numbers 3 items passed all tests: 10 tests in ase.symbols.Symbols 3 tests in ase.symbols.Symbols.indices 3 tests in ase.symbols.Symbols.species_indices 16 tests in 19 items. 16 passed. Test passed. .Global seed for "test/test_doctests.py:test_doctest" was: 11075 test_dos.py 1 0.9299626898963925 0.18743848860920487 2 0.9927495451884892 0.030735387638790024 3 0.9992955629260614 0.06028777305296418 .Global seed for "test/test_dos.py:test_dos" was: 8232 test_eos.py sj 31.86600646 -0.00976172 0.24674496 taylor 31.86551108 -0.00976228 0.24698302 murnaghan 31.86614960 -0.00976146 0.24666072 birch 31.86576826 -0.00976213 0.24687770 birchmurnaghan 31.86576826 -0.00976213 0.24687770 pouriertarantola 31.86609821 -0.00976151 0.24668405 vinet 31.86607537 -0.00976152 0.24669020 p3 31.86551107 -0.00976228 0.24698302 [6.38528578e-04 8.19996227e-07 3.22298885e-04] [ 3.18658610e+01 -9.76187749e-03 2.46812671e-01] .Global seed for "test/test_eos.py:test_eos" was: 2762 test_example.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_example0 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:05:02 -9.478877 7.6030 BFGSLineSearch: 1[ 3] 18:05:02 -11.689694 1.6288 BFGSLineSearch: 2[ 5] 18:05:02 -11.699567 0.1494 BFGSLineSearch: 3[ 7] 18:05:02 -11.699621 0.0730 BFGSLineSearch: 4[ 9] 18:05:02 -11.699646 0.0007 Atoms(symbols='H7', pbc=False, constraint=FixAtoms(indices=[0, 1, 2, 3, 4, 5]), calculator=MorsePotential(...)) Atoms(symbols='H6', pbc=False, constraint=FixAtoms(indices=[0, 1, 2, 3, 4, 5]), calculator=MorsePotential(...)) Atoms(symbols='H5', pbc=False, constraint=FixAtoms(indices=[0, 1, 2, 3, 4]), calculator=MorsePotential(...)) .Global seed for "test/test_example.py:test_example" was: 10997 test_external_viewer.py .Global seed for "test/test_external_viewer.py:test_view_ase" was: 7205 .Global seed for "test/test_external_viewer.py:test_view_ase_via_cli" was: 6540 sGlobal seed for "test/test_external_viewer.py:test_good_viewer" was: 11879 sGlobal seed for "test/test_external_viewer.py:test_good_viewer" was: 11879 .Global seed for "test/test_external_viewer.py:test_bad_viewer" was: 7886 viewing Atoms(symbols='Au', pbc=True, cell=[[0.0, 2.04, 2.04], [2.04, 0.0, 2.04], [2.04, 2.04, 0.0]]) with mock "sage" viewing Atoms(symbols='Au8', pbc=True, cell=[[0.0, 4.08, 4.08], [4.08, 0.0, 4.08], [4.08, 4.08, 0.0]]) with mock "sage" .Global seed for "test/test_external_viewer.py:test_py_viewer_mock" was: 10738 .Global seed for "test/test_external_viewer.py:test_cli_viewer_tempfile" was: 12265 .Global seed for "test/test_external_viewer.py:test_cli_viewer_tempfile" was: 12265 .Global seed for "test/test_external_viewer.py:test_cli_viewer_tempfile" was: 12265 .Global seed for "test/test_external_viewer.py:test_cli_viewer_tempfile" was: 12265 .Global seed for "test/test_external_viewer.py:test_cli_viewer_tempfile" was: 12265 .Global seed for "test/test_external_viewer.py:test_cli_viewer_tempfile" was: 12265 /tmp/ase-view-pd9tq4rt/atoms.traj: ASE trajectory (traj) .Global seed for "test/test_external_viewer.py:test_cli_viewer_blocking" was: 4075 /tmp/ase-view-ftd4aag7/atoms.traj: ASE trajectory (traj) .Global seed for "test/test_external_viewer.py:test_cli_viewer" was: 7872 test_filecache.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_basic_json_0 .Global seed for "test/test_filecache.py:test_basic" was: 8936 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_basic_ulm_0 .Global seed for "test/test_filecache.py:test_basic" was: 8936 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_numpy_array_json_0 .Global seed for "test/test_filecache.py:test_numpy_array" was: 383 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_numpy_array_ulm_0 .Global seed for "test/test_filecache.py:test_numpy_array" was: 383 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cache_json_dct0_0 .Global seed for "test/test_filecache.py:test_cache" was: 5534 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cache_json_dct1_0 .Global seed for "test/test_filecache.py:test_cache" was: 5534 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cache_ulm_dct0_0 .Global seed for "test/test_filecache.py:test_cache" was: 5534 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_cache_ulm_dct1_0 .Global seed for "test/test_filecache.py:test_cache" was: 5534 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_combine_json_0 .Global seed for "test/test_filecache.py:test_combine" was: 3790 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_combine_ulm_0 .Global seed for "test/test_filecache.py:test_combine" was: 3790 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_split0 .Global seed for "test/test_filecache.py:test_split" was: 3149 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lock_json_0 .Global seed for "test/test_filecache.py:test_lock" was: 11190 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_lock_ulm_0 .Global seed for "test/test_filecache.py:test_lock" was: 11190 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_already_locked_json_0 .Global seed for "test/test_filecache.py:test_already_locked" was: 12099 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_already_locked_ulm_0 .Global seed for "test/test_filecache.py:test_already_locked" was: 12099 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_no_overwrite_combine_json0 .Global seed for "test/test_filecache.py:test_no_overwrite_combine" was: 8038 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_no_overwrite_combine_ulm_0 .Global seed for "test/test_filecache.py:test_no_overwrite_combine" was: 8038 test_forcecurve.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_forcecurve0 .Global seed for "test/test_forcecurve.py:test_forcecurve" was: 9544 test_formula.py .Global seed for "test/test_formula.py:test_formula_things" was: 11524 .Global seed for "test/test_formula.py:test_periodic" was: 6846 .Global seed for "test/test_formula.py:test_periodic" was: 6846 .Global seed for "test/test_formula.py:test_periodic" was: 6846 .Global seed for "test/test_formula.py:test_periodic" was: 6846 .Global seed for "test/test_formula.py:test_periodic" was: 6846 .Global seed for "test/test_formula.py:test_atoms_formula_things" was: 6234 .Global seed for "test/test_formula.py:test_h0c1" was: 10323 '' -> '' '' -> '' '' -> '' '' -> '' '' -> '' '' -> '' 'Pu' -> 'Pu' 'Pu' -> 'Pu' 'Pu' -> 'Pu' 'Pu' -> 'Pu' 'Pu' -> 'Pu' 'Pu' -> 'Pu' 'Pu2' -> 'PuPu' 'Pu2' -> 'Pu2' 'Pu2' -> 'Pu2' 'Pu2' -> 'Pu' 'Pu2' -> 'Pu2' 'Pu2' -> 'Pu' 'U2Pu2' -> 'UUPuPu' 'U2Pu2' -> 'U2Pu2' 'U2Pu2' -> 'Pu2U2' 'U2Pu2' -> 'PuU' 'U2Pu2' -> 'Pu2U2' 'U2Pu2' -> 'PuU' 'U2((Pu2)2H)' -> 'UUPuPuPuPuH' 'U2((Pu2)2H)' -> 'U2Pu4H' 'U2((Pu2)2H)' -> 'HPu4U2' 'U2((Pu2)2H)' -> 'HPu4U2' 'U2((Pu2)2H)' -> 'Pu4U2H' 'U2((Pu2)2H)' -> 'Pu4U2H' .Global seed for "test/test_formula.py:test_formula" was: 6655 .Global seed for "test/test_formula.py:test_convert" was: 9239 .Global seed for "test/test_formula.py:test_formula_on_formula" was: 4608 {'H': 2, 'O': 1} H$_{2}$O .Global seed for "test/test_formula.py:test_formulas" was: 5700 {'H': 20, 'O': 10} 10H$_{2}$O .Global seed for "test/test_formula.py:test_formulas" was: 5700 {'Cu': 20, 'O': 80, 'H': 80} 2(CuO$_{2}$(H$_{2}$O)$_{2}$)$_{10}$ .Global seed for "test/test_formula.py:test_formulas" was: 5700 {'Cu': 20, 'H': 2} Cu$_{20}$+H$_{2}$ .Global seed for "test/test_formula.py:test_formulas" was: 5700 {'H': 15} HHHHHHHHHHHHHHH .Global seed for "test/test_formula.py:test_formulas" was: 5700 {'Au': 1, 'B': 1, 'C': 2} AuBC$_{2}$ .Global seed for "test/test_formula.py:test_formulas" was: 5700 {} .Global seed for "test/test_formula.py:test_formulas" was: 5700 test_grid_slice.py .Global seed for "test/test_grid_slice.py:test_slice" was: 1761 test_gromacs.py .Global seed for "test/test_gromacs.py:test_gromacs_1" was: 6688 .Global seed for "test/test_gromacs.py:test_gromacs_2" was: 10500 test_hcp.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_hcp1 2.4890 1.633 Optimization terminated successfully. Current function value: -0.029765 Iterations: 2 Function evaluations: 15 Gradient evaluations: 5 2.4657 1.632 Optimization terminated successfully. Current function value: -0.029749 Iterations: 2 Function evaluations: 15 Gradient evaluations: 5 2.4665 1.632 Optimization terminated successfully. Current function value: -0.029741 Iterations: 3 Function evaluations: 15 Gradient evaluations: 5 2.4665 1.632 .Global seed for "test/test_hcp.py:test_hcp" was: 8078 test_imports.py .Global seed for "test/test_imports.py:test_imports" was: 10421 test_isotopes.py .Global seed for "test/test_isotopes.py:test_isotopes" was: 9233 test_issue276.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_issue2760 .Global seed for "test/test_issue276.py:test_issue276" was: 3968 test_kpts.py BandPath(path='GX,GX', cell=[3x3], special_points={GMRX}, kpts=[6x3]) .Global seed for "test/test_kpts.py:test_kpts" was: 9584 test_kpts2kpts.py CUB(a=3) cell Cell([3.0, 3.0, 3.0]) Original BandPath(path='GXMGRX,MR', cell=[3x3], special_points={GMRX}, kpts=[40x3]) path {'path': 'GXMGRX,MR'} Produced by kpts2kpts BandPath(path='GXMGRX,MR', cell=[3x3], special_points={GMRX}, kpts=[40x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 FCC(a=3) cell Cell([[0.0, 1.5, 1.5], [1.5, 0.0, 1.5], [1.5, 1.5, 0.0]]) Original BandPath(path='GXWKGLUWLK,UX', cell=[3x3], special_points={GKLUWX}, kpts=[67x3]) path {'path': 'GXWKGLUWLK,UX'} Produced by kpts2kpts BandPath(path='GXWKGLUWLK,UX', cell=[3x3], special_points={GKLUWX}, kpts=[67x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 BCC(a=3) cell Cell([[-1.5, 1.5, 1.5], [1.5, -1.5, 1.5], [1.5, 1.5, -1.5]]) Original BandPath(path='GHNGPH,PN', cell=[3x3], special_points={GHNP}, kpts=[49x3]) path {'path': 'GHNGPH,PN'} Produced by kpts2kpts BandPath(path='GHNGPH,PN', cell=[3x3], special_points={GHNP}, kpts=[49x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 TET(a=3, c=5) cell Cell([3.0, 3.0, 5.0]) Original BandPath(path='GXMGZRAZ,XR,MA', cell=[3x3], special_points={AGMRXZ}, kpts=[45x3]) path {'path': 'GXMGZRAZ,XR,MA'} Produced by kpts2kpts BandPath(path='GXMGZRAZ,XR,MA', cell=[3x3], special_points={AGMRXZ}, kpts=[45x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 BCT(a=6, c=5) cell Cell([[-3.0, 3.0, 2.5], [3.0, -3.0, 2.5], [3.0, 3.0, -2.5]]) Original BandPath(path='GXMGZPNZ1M,XP', cell=[3x3], special_points={GMNPXZZ1}, kpts=[32x3]) path {'path': 'GXMGZPNZ1M,XP'} Produced by kpts2kpts BandPath(path='GXMGZPNZ1M,XP', cell=[3x3], special_points={GMNPXZZ1}, kpts=[32x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 BCT(a=3, c=5) cell Cell([[-1.5, 1.5, 2.5], [1.5, -1.5, 2.5], [1.5, 1.5, -2.5]]) Original BandPath(path='GXYSGZS1NPY1Z,XP', cell=[3x3], special_points={GNPSS1XYY1Z}, kpts=[51x3]) path {'path': 'GXYSGZS1NPY1Z,XP'} Produced by kpts2kpts BandPath(path='GXYSGZS1NPY1Z,XP', cell=[3x3], special_points={GNPSS1XYY1Z}, kpts=[51x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 ORC(a=3, b=4, c=5) cell Cell([3.0, 4.0, 5.0]) Original BandPath(path='GXSYGZURTZ,YT,UX,SR', cell=[3x3], special_points={GRSTUXYZ}, kpts=[49x3]) path {'path': 'GXSYGZURTZ,YT,UX,SR'} Produced by kpts2kpts BandPath(path='GXSYGZURTZ,YT,UX,SR', cell=[3x3], special_points={GRSTUXYZ}, kpts=[49x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 ORCF(a=1.56174, b=4, c=5) cell Cell([[0.0, 2.0, 2.5], [0.7808688094430303, 0.0, 2.5], [0.7808688094430303, 2.0, 0.0]]) Original BandPath(path='GYTZGXA1Y,TX1,XAZ,LG', cell=[3x3], special_points={AA1GLTXX1YZ}, kpts=[95x3]) path {'path': 'GYTZGXA1Y,TX1,XAZ,LG'} Produced by kpts2kpts BandPath(path='GYTZGXA1Y,TX1,XAZ,LG', cell=[3x3], special_points={AA1GLTXX1YZ}, kpts=[95x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 ORCF(a=3.74817, b=4, c=5) cell Cell([[0.0, 2.0, 2.5], [1.8740851426632725, 0.0, 2.5], [1.8740851426632725, 2.0, 0.0]]) Original BandPath(path='GYCDXGZD1HC,C1Z,XH1,HY,LG', cell=[3x3], special_points={CC1DD1GHH1LXYZ}, kpts=[68x3]) path {'path': 'GYCDXGZD1HC,C1Z,XH1,HY,LG'} Produced by kpts2kpts BandPath(path='GYCDXGZD1HC,C1Z,XH1,HY,LG', cell=[3x3], special_points={CC1DD1GHH1LXYZ}, kpts=[68x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 ORCF(a=3.12348, b=4, c=5) cell Cell([[0.0, 2.0, 2.5], [1.5617376188860606, 0.0, 2.5], [1.5617376188860606, 2.0, 0.0]]) Original BandPath(path='GYTZGXA1Y,XAZ,LG', cell=[3x3], special_points={AA1GLTXX1YZ}, kpts=[73x3]) path {'path': 'GYTZGXA1Y,XAZ,LG'} Produced by kpts2kpts BandPath(path='GYTZGXA1Y,XAZ,LG', cell=[3x3], special_points={AA1GLTXX1YZ}, kpts=[73x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 ORCI(a=3, b=4, c=5) cell Cell([[-1.5, 2.0, 2.5], [1.5, -2.0, 2.5], [1.5, 2.0, -2.5]]) Original BandPath(path='GXLTWRX1ZGYSW,L1Y,Y1Z', cell=[3x3], special_points={GLL1L2RSTWXX1YY1Z}, kpts=[53x3]) path {'path': 'GXLTWRX1ZGYSW,L1Y,Y1Z'} Produced by kpts2kpts BandPath(path='GXLTWRX1ZGYSW,L1Y,Y1Z', cell=[3x3], special_points={GLL1L2RSTWXX1YY1Z}, kpts=[53x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 ORCC(a=3, b=4, c=5) cell Cell([[1.5, -2.0, 0.0], [1.5, 2.0, 0.0], [0.0, 0.0, 5.0]]) Original BandPath(path='GXSRAZGYX1A1TY,ZT', cell=[3x3], special_points={AA1GRSTXX1YZ}, kpts=[59x3]) path {'path': 'GXSRAZGYX1A1TY,ZT'} Produced by kpts2kpts BandPath(path='GXSRAZGYX1A1TY,ZT', cell=[3x3], special_points={AA1GRSTXX1YZ}, kpts=[59x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 HEX(a=3, c=5) cell Cell([[1.5, -2.598076211353316, 0.0], [1.5, 2.598076211353316, 0.0], [0.0, 0.0, 5.0]]) Original BandPath(path='GMKGALHA,LM,KH', cell=[3x3], special_points={AGHKLM}, kpts=[42x3]) path {'path': 'GMKGALHA,LM,KH'} Produced by kpts2kpts BandPath(path='GMKGALHA,LM,KH', cell=[3x3], special_points={AGHKLM}, kpts=[42x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 RHL(a=3, alpha=55) cell Cell([[2.6610324995346653, -1.3852458397051017, 0.0], [2.6610324995346653, 1.3852458397051017, 0.0], [1.9399191584703033, 0.0, 2.2883866934152253]]) Original BandPath(path='GLB1,BZGX,QFP1Z,LP', cell=[3x3], special_points={BB1FGLL1PP1P2QXZ}, kpts=[48x3]) path {'path': 'GLB1,BZGX,QFP1Z,LP'} Produced by kpts2kpts BandPath(path='GLB1,BZGX,QFP1Z,LP', cell=[3x3], special_points={BB1FGLL1PP1P2QXZ}, kpts=[48x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 RHL(a=3, alpha=105) cell Cell([[1.826284287026162, -2.3800600208737057, 0.0], [1.826284287026162, 2.3800600208737057, 0.0], [-1.2754703210614213, 0.0, 2.7153591769950944]]) Original BandPath(path='GPZQGFP1Q1LZ', cell=[3x3], special_points={FGLPP1QQ1Z}, kpts=[52x3]) path {'path': 'GPZQGFP1Q1LZ'} Produced by kpts2kpts BandPath(path='GPZQGFP1Q1LZ', cell=[3x3], special_points={FGLPP1QQ1Z}, kpts=[52x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 MCL(a=3, b=4, c=5, alpha=70) cell Cell([[3.0, 0.0, 0.0], [0.0, 4.0, 0.0], [0.0, 1.7101007166283442, 4.698463103929542]]) Original BandPath(path='GYHCEM1AXH1,MDZ,YD', cell=[3x3], special_points={ACDD1EGHH1H2MM1M2XYY1Z}, kpts=[36x3]) path {'path': 'GYHCEM1AXH1,MDZ,YD'} Produced by kpts2kpts BandPath(path='GYHCEM1AXH1,MDZ,YD', cell=[3x3], special_points={ACDD1EGHH1H2MM1M2XYY1Z}, kpts=[36x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 MCLC(a=3, b=4, c=5, alpha=80) cell Cell([[1.5, 2.0, 0.0], [-1.5, 2.0, 0.0], [0.0, 0.8682408883346521, 4.92403876506104]]) Original BandPath(path='GYFLI,I1ZF1,YX1,XGN,MG', cell=[3x3], special_points={FF1F2F3GII1LMNN1XX1X2YY1Z}, kpts=[53x3]) path {'path': 'GYFLI,I1ZF1,YX1,XGN,MG'} Produced by kpts2kpts BandPath(path='GYFLI,I1ZF1,YX1,XGN,MG', cell=[3x3], special_points={FF1F2F3GII1LMNN1XX1X2YY1Z}, kpts=[53x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 MCLC(a=5.4, b=4, c=10, alpha=80) cell Cell([[2.7, 2.0, 0.0], [-2.7, 2.0, 0.0], [0.0, 1.7364817766693041, 9.84807753012208]]) Original BandPath(path='GYFHZIF1,H1Y1XGN,MG', cell=[3x3], special_points={FF1F2GHH1H2IMNN1XYY1Y2Y3Z}, kpts=[40x3]) path {'path': 'GYFHZIF1,H1Y1XGN,MG'} Produced by kpts2kpts BandPath(path='GYFHZIF1,H1Y1XGN,MG', cell=[3x3], special_points={FF1F2GHH1H2IMNN1XYY1Y2Y3Z}, kpts=[40x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 MCLC(a=4, b=4, c=4.4, alpha=70) cell Cell([[2.0, 2.0, 0.0], [-2.0, 2.0, 0.0], [0.0, 1.504888630632943, 4.134647531457997]]) Original BandPath(path='GYFLI,I1ZHF1,H1Y1XGN,MG', cell=[3x3], special_points={FF1F2GHH1H2II1LMNN1XYY1Y2Y3Z}, kpts=[49x3]) path {'path': 'GYFLI,I1ZHF1,H1Y1XGN,MG'} Produced by kpts2kpts BandPath(path='GYFLI,I1ZHF1,H1Y1XGN,MG', cell=[3x3], special_points={FF1F2GHH1H2II1LMNN1XYY1Y2Y3Z}, kpts=[49x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 TRI(a=4.69894, b=4.24887, c=3.81674, alpha=52.8089, beta=59.8129, gamma=64.9431) cell Cell([[4.698939955776829, 0.0, 0.0], [1.7994760209596883, 3.849001794597506, 0.0], [1.9191555212352234, 1.6495721976846447, 2.8571428571428585]]) Original BandPath(path='XGY,LGZ,NGM,RG', cell=[3x3], special_points={GLMNRXYZ}, kpts=[35x3]) path {'path': 'XGY,LGZ,NGM,RG'} Produced by kpts2kpts BandPath(path='XGY,LGZ,NGM,RG', cell=[3x3], special_points={GLMNRXYZ}, kpts=[35x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 TRI(a=4.62104, b=4.35346, c=4.04896, alpha=125.431, beta=112.904, gamma=91.7817) cell Cell([[4.621036185827776, 0.0, 0.0], [-0.13535438518689832, 4.3513576311075965, 0.0], [-1.5757951048971686, -2.397427517649373, 2.8571428571428554]]) Original BandPath(path='XGY,LGZ,NGM,RG', cell=[3x3], special_points={GLMNRXYZ}, kpts=[33x3]) path {'path': 'XGY,LGZ,NGM,RG'} Produced by kpts2kpts BandPath(path='XGY,LGZ,NGM,RG', cell=[3x3], special_points={GLMNRXYZ}, kpts=[33x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 TRI(a=4.35393, b=3.93691, c=3.59106, alpha=57.8533, beta=66.7383, gamma=77.8695) cell Cell([[4.3539270198828, 0.0, 0.0], [0.8272948574276761, 3.849001794597504, 0.0], [1.418219755590302, 1.6495721976846425, 2.8571428571428594]]) Original BandPath(path='XGY,LGZ,NGM,RG', cell=[3x3], special_points={GLMNRXYZ}, kpts=[36x3]) path {'path': 'XGY,LGZ,NGM,RG'} Produced by kpts2kpts BandPath(path='XGY,LGZ,NGM,RG', cell=[3x3], special_points={GLMNRXYZ}, kpts=[36x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 TRI(a=5.27974, b=4.97402, c=4.92301, alpha=137.921, beta=130.746, gamma=61.0233) cell Cell([[5.279738173763634, 0.0, 0.0], [2.40968740679927, 4.351357631107598, 0.0], [-3.2132640977512326, -2.3974275176493736, 2.857142857142857]]) Original BandPath(path='XGY,LGZ,NGM,RG', cell=[3x3], special_points={GLMNRXYZ}, kpts=[33x3]) path {'path': 'XGY,LGZ,NGM,RG'} Produced by kpts2kpts BandPath(path='XGY,LGZ,NGM,RG', cell=[3x3], special_points={GLMNRXYZ}, kpts=[33x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 OBL(a=3, b=3.35, alpha=77.85) cell Cell([[3.0, 0.0, 0.0], [0.7050803954013746, 3.2749597915120487, 0.0], [0.0, 0.0, 1.0]]) Original BandPath(path='GYHCH1XG', cell=[3x3], special_points={CGHH1XY}, kpts=[21x3]) path {'path': 'GYHCH1XG'} Produced by kpts2kpts BandPath(path='GYHCH1XG', cell=[3x3], special_points={CGHH1XY}, kpts=[21x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 RECT(a=3, b=4) cell Cell([3.0, 4.0, 1.0]) Original BandPath(path='GXSYGS', cell=[3x3], special_points={GSXY}, kpts=[25x3]) path {'path': 'GXSYGS'} Produced by kpts2kpts BandPath(path='GXSYGS', cell=[3x3], special_points={GSXY}, kpts=[25x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 CRECT(a=3, alpha=55) cell Cell([[3.0, 0.0, 0.0], [1.7207293090531386, 2.4574561328669753, 0.0], [0.0, 0.0, 1.0]]) Original BandPath(path='GXA1YG', cell=[3x3], special_points={A1GXY}, kpts=[24x3]) path {'path': 'GXA1YG'} Produced by kpts2kpts BandPath(path='GXA1YG', cell=[3x3], special_points={A1GXY}, kpts=[24x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 HEX2D(a=3) cell Cell([[3.0, 0.0, 0.0], [-1.5, 2.598076211353316, 0.0], [0.0, -0.0, 1.0]]) Original BandPath(path='GMKG', cell=[3x3], special_points={GKM}, kpts=[17x3]) path {'path': 'GMKG'} Produced by kpts2kpts BandPath(path='GMKG', cell=[3x3], special_points={GKM}, kpts=[17x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 SQR(a=3) cell Cell([3.0, 3.0, 1.0]) Original BandPath(path='MGXM', cell=[3x3], special_points={GMX}, kpts=[18x3]) path {'path': 'MGXM'} Produced by kpts2kpts BandPath(path='MGXM', cell=[3x3], special_points={GMX}, kpts=[18x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 LINE(a=3) cell Cell([3.0, 1.0, 1.0]) Original BandPath(path='GX', cell=[3x3], special_points={GX}, kpts=[5x3]) path {'path': 'GX'} Produced by kpts2kpts BandPath(path='GX', cell=[3x3], special_points={GX}, kpts=[5x3]) .Global seed for "test/test_kpts2kpts.py:test_kpts2kpts" was: 3045 test_lattice_lindep.py .Global seed for "test/test_lattice_lindep.py:test_miller_lindep" was: 11772 Cell([[3.61, 0.0, 0.0], [-1.805, 1.805, 0.0], [0.0, 0.0, 3.61]]) .Global seed for "test/test_lattice_lindep.py:test_fcc_ok" was: 11884 .Global seed for "test/test_lattice_lindep.py:test_fcc_directions_linearly_dependent" was: 758 .Global seed for "test/test_lattice_lindep.py:test_fcc_directions_linearly_dependent" was: 758 Cell([[2.5526554800834367, 0.0, 0.0], [2.5526554800834362, 2.5526554800834367, 0.0], [0.0, 0.0, 3.61]]) .Global seed for "test/test_lattice_lindep.py:test_fcc_directions_ok" was: 915 .Global seed for "test/test_lattice_lindep.py:test_hcp_miller_lienarly_dependent" was: 6935 .Global seed for "test/test_lattice_lindep.py:test_hcp_cell_linearly_dependent" was: 5923 Cell([[5.559883092296095, 0.0, 0.0], [2.7799415461480477, 4.815, 0.0], [0.0, 0.0, 5.21304]]) .Global seed for "test/test_lattice_lindep.py:test_hcp" was: 95 test_linesearch_maxstep.py .Global seed for "test/test_linesearch_maxstep.py:test_linesearch" was: 5832 .Global seed for "test/test_linesearch_maxstep.py:test_linesearch" was: 5832 .Global seed for "test/test_linesearch_maxstep.py:test_linesearch" was: 5832 .Global seed for "test/test_linesearch_maxstep.py:test_linesearch" was: 5832 test_lock.py .Global seed for "test/test_lock.py:test_cannot_acquire_lock_twice" was: 4919 .Global seed for "test/test_lock.py:test_lock_close_file_descriptor" was: 9670 test_loggingcalc.py Label # Force # Energy Walltime/s ------------------------------------------- (none) 4 4 0.01 .Global seed for "test/test_loggingcalc.py:test_loggingcalc" was: 8266 test_makebandpath.py BandPath(path='GXL', cell=[3x3], special_points={GKLUWX}, kpts=[14x3]) BandPath(path='GL', cell=[3x3], special_points={GKLUWX}, kpts=[50x3]) BandPath(path='GKpt0Kpt1', cell=[3x3], special_points={GKpt0Kpt1}, kpts=[50x3]) .Global seed for "test/test_makebandpath.py:test_makebandpath" was: 5888 test_matplotlib_plot.py .Global seed for "test/test_matplotlib_plot.py:test_matplotlib_plot_info_occupancies" was: 8234 .Global seed for "test/test_matplotlib_plot.py:test_matplotlib_plot" was: 5404 .Global seed for "test/test_matplotlib_plot.py:test_plot_manager_error" was: 3193 .Global seed for "test/test_matplotlib_plot.py:test_plot_manager_no_file" was: 2381 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_plot_manager_axis_file0 .Global seed for "test/test_matplotlib_plot.py:test_plot_manager_axis_file" was: 7052 test_minimum_image_convention.py .Global seed for "test/test_minimum_image_convention.py:test_minimum_image_convention" was: 8263 .Global seed for "test/test_minimum_image_convention.py:test_minimum_image_convention" was: 8263 .Global seed for "test/test_minimum_image_convention.py:test_numpy_array" was: 7444 test_mixingcalc.py .Global seed for "test/test_mixingcalc.py:test_mixingcalc" was: 2528 test_mpi.py .Global seed for "test/test_mpi.py:test_mpi" was: 4910 s test_noncollinear.py .Global seed for "test/test_noncollinear.py:test_noncollinear" was: 8972 test_nwchem_writer.py .Global seed for "test/test_nwchem_writer.py:test_echo" was: 11437 .Global seed for "test/test_nwchem_writer.py:test_params" was: 6798 test_parsemath.py .Global seed for "test/test_parsemath.py:test_parsemath" was: 5621 test_pathlib_support.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pathlib_support0 .Global seed for "test/test_pathlib_support.py:test_pathlib_support" was: 1353 test_phasediagram.py Species: Cu, Au References: 5 0 Cu 0.000 1 Au 0.000 2 CuAu2 -0.200 3 CuAu -0.500 4 Cu2Au -0.700 Simplices: 3 reference coefficient energy ------------------------------------ Cu2Au 1 -0.700 Cu 1 0.000 ------------------------------------ Total energy: -0.700 ------------------------------------ .Global seed for "test/test_phasediagram.py:test_phasediagram" was: 1018 Species: Cu References: 2 0 Cu 0.000 1 Cu 0.100 Simplices: 1 reference coefficient energy ------------------------------------ Cu 1 0.000 ------------------------------------ Total energy: 0.000 ------------------------------------ .Global seed for "test/test_phasediagram.py:test_phasediagram_1d" was: 1961 Species: Cu, I, Mg References: 45 0 Cu2I3 -0.586 1 Cu2I5 -0.203 2 Cu3I4 -0.512 3 Cu3I5 -0.706 4 Cu9I11 -2.045 5 CuI -0.167 6 CuI2 -0.387 7 CuI2 -0.156 8 CuI2 0.282 9 Mg7I12 -18.079 10 MgI2 -3.241 11 MgI2 -3.126 12 MgI2 -2.764 13 Cu4I6 -1.168 14 Cu4I6 -0.529 15 Cu2I2 -0.664 16 Cu2I2 -0.631 17 Cu2I4 -0.556 18 Cu2I4 -0.331 19 Cu2I6 0.373 20 Cu2I6 0.836 21 Cu2Mg2I6 -6.949 22 Mg2I4 -5.955 23 Cu3I3 -0.896 24 Cu3I3 -0.595 25 Cu3I3 -0.584 26 Cu3I3 -0.557 27 Cu3I6 -0.967 28 Mg9I12 -17.371 29 Cu4I4 -1.079 30 Cu4I4 -0.681 31 Cu4I8 -0.949 32 Cu4I8 -0.931 33 Mg8I12 -16.992 34 Cu5I5 -1.421 35 Cu6I6 -1.627 36 Cu6I6 -1.220 37 Cu6I6 -1.182 38 Cu 0.000 39 Cu4Mg8 -1.503 40 CuI -0.317 41 I4 0.000 42 Mg12 0.000 43 Cu4Mg2 -0.934 44 MgI2 -3.245 Simplices: 7 reference coefficient energy ------------------------------------ MgI2 6 -3.245 Mg12 1/6 0.000 ------------------------------------ Total energy: -19.470 ------------------------------------ Species: Mg, I References: 10 0 Mg7I12 -18.079 1 MgI2 -3.241 2 MgI2 -3.126 3 MgI2 -2.764 4 Mg2I4 -5.955 5 Mg9I12 -17.371 6 Mg8I12 -16.992 7 I4 0.000 8 Mg12 0.000 9 MgI2 -3.245 Simplices: 2 reference coefficient energy ------------------------------------ MgI2 6 -3.245 Mg12 1/6 0.000 ------------------------------------ Total energy: -19.470 ------------------------------------ .Global seed for "test/test_phasediagram.py:test_phasediagram_3d" was: 4862 test_phonons.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_set_atoms_indices0 .Global seed for "test/test_phonons.py:test_set_atoms_indices" was: 1166 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_set_atoms_symbol0 .Global seed for "test/test_phonons.py:test_set_atoms_symbol" was: 6552 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_check_eq_forces0 .Global seed for "test/test_phonons.py:test_check_eq_forces" was: 3293 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_check_consistent_format0 .Global seed for "test/test_phonons.py:test_check_consistent_format" was: 8073 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_get_band_structure_with_m0 .Global seed for "test/test_phonons.py:test_get_band_structure_with_modes" was: 7142 test_potential_energies.py .Global seed for "test/test_potential_energies.py:test_potential_energies" was: 8945 test_pourbaix.py [('HZnO2-(aq)', -4.801273583873681), ('ZnO2--(aq)', -4.045437252886342), ('ZnOH+(aq)', -3.5207315956891634), ('ZnO(aq)', -2.923607884977995), ('H2O(aq)', -2.45831105012463), ('Zn++(aq)', -1.5264164573008816), ('H+(aq)', 0.0)] 0 HZnO2-(aq) -5.158 1 ZnO2--(aq) -4.403 2 ZnOH+(aq) -3.878 3 ZnO(aq) -3.281 4 H2O(aq) -2.458 5 Zn++(aq) -1.884 6 H+(aq) -0.417 7 Zn 0.000 8 ZnO -3.323 9 ZnO2(aq) -3.278 10 e- 1.000 reference coefficient energy ------------------------------------ H2O(aq) 1 -2.458 H+(aq) -2 -0.417 Zn 1 0.000 e- -2 1.000 ------------------------------------ Total energy: -3.625 ------------------------------------ [[0 0 0 0 0 0 0 0 0 0 0] [2 2 4 4 5 3 3 6 6 6 6] [1 1 1 1 1 1 1 1 1 1 1]] ['Zn', 'ZnO2(aq)', 'Zn++(aq)', 'HZnO2-(aq)', 'ZnOH+(aq)', 'ZnO', 'ZnO2--(aq)'] [(-2.0, 11.0, 'Zn'), (2.0, 11.0, 'ZnO$_{2}$(aq)'), (0.0, 6.5, 'Zn$^{++}$(aq)'), (0.0, 11.5, 'HZnO$_{2}$$^{-}$(aq)'), (0.0, 8.5, 'ZnOH$^{+}$(aq)'), (0.0, 10.0, 'ZnO'), (0.0, 14.5, 'ZnO$_{2}$$^{--}$(aq)')] .Global seed for "test/test_pourbaix.py:test_pourbaix" was: 3050 test_properties.py .Global seed for "test/test_properties.py:test_properties" was: 125 test_ptable.py .Global seed for "test/test_ptable.py:test_pourbaix" was: 7390 test_pubchem.py .Global seed for "test/test_pubchem.py:test_pubchem" was: 8276 test_quaternions.py .Global seed for "test/test_quaternions.py:test_quaternions_rotations" was: 796 .Global seed for "test/test_quaternions.py:test_quaternions_gimbal" was: 7620 .Global seed for "test/test_quaternions.py:test_quaternions_overload" was: 10082 .Global seed for "test/test_quaternions.py:test_quaternions_euler" was: 11397 .Global seed for "test/test_quaternions.py:test_quaternions_euler" was: 11397 .Global seed for "test/test_quaternions.py:test_quaternions_rotm" was: 7606 .Global seed for "test/test_quaternions.py:test_quaternions_axang" was: 5259 .Global seed for "test/test_quaternions.py:test_quaternions_special_cases" was: 4229 .Global seed for "test/test_quaternions.py:test_quaternions_special_cases" was: 4229 test_root_surf.py .Global seed for "test/test_root_surf.py:test_root_surf" was: 9892 test_s22.py Atoms(symbols='NH3NH3', pbc=False) Atoms(symbols='OH2OH2', pbc=False) Atoms(symbols='CO2H2CO2H2', pbc=False) Atoms(symbols='CONH3CONH3', pbc=False) Atoms(symbols='OCNC3NOH4OCNC3NOH4', pbc=False) Atoms(symbols='ONC5H5NC5H4NH2', pbc=False) Atoms(symbols='NC3NCNCN2H5NC3NC2O2H6', pbc=False) Atoms(symbols='CH4CH4', pbc=False) Atoms(symbols='C2H4C2H4', pbc=False) Atoms(symbols='C6H6CH4', pbc=False) Atoms(symbols='C6H6C6H6', pbc=False) Atoms(symbols='C2NC2NH4C2NC2NH4', pbc=False) Atoms(symbols='NCHCHCONHCOHNCHCHCONHCOH', pbc=False) Atoms(symbols='C6H7C2HC2HCNC2HCH3', pbc=False) Atoms(symbols='NCHNC2NH2NCHNCHNCHC2H3CONHCOH', pbc=False) Atoms(symbols='C2H4C2H2', pbc=False) Atoms(symbols='C6H6OH2', pbc=False) Atoms(symbols='C6H6NH3', pbc=False) Atoms(symbols='C6H6NCH', pbc=False) Atoms(symbols='C6H6C6H6', pbc=False) Atoms(symbols='C6H7NC8H6', pbc=False) Atoms(symbols='COHC5H5OCHC5H5', pbc=False) .Global seed for "test/test_s22.py:test_s22" was: 9589 test_singlepoint_dft_calc.py .Global seed for "test/test_singlepoint_dft_calc.py:test_singlepoint_dft_calc" was: 2234 test_singlepointcalc.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_singlepointcalc0 .Global seed for "test/test_singlepointcalc.py:test_singlepointcalc" was: 4407 test_springcalc.py eps max(abs(df)) 0.100000000000 0.000000000000 0.010000000000 0.000000000000 0.001000000000 0.000000000000 0.000100000000 0.000000000000 0.000010000000 0.000000000000 0.000001000000 0.000000000000 0.000000100000 0.000000000000 0.000000010000 0.000000000000 .Global seed for "test/test_springcalc.py:test_springcalc" was: 7040 test_stm.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_stm0 .Global seed for "test/test_stm.py:test_stm" was: 9696 test_stress.py .Global seed for "test/test_stress.py:test_stress_voigt_shape" was: 797 Analytical stress: [-0.77895227 1.2288922 -1.22307094 -1.37861825 5.74494294 -0.2421896 ] Numerical stress: [-0.77895229 1.22889219 -1.22307096 -1.37861826 5.74494297 -0.2421896 ] Percent error in stress: [ 1.76859923e-06 -9.64806907e-07 1.38792943e-06 5.22451747e-07 5.10642296e-07 3.71698753e-08] Step Time Energy fmax BFGS: 0 18:05:06 -45.377826 5.731553 BFGS: 1 18:05:06 -46.073452 6.754282 BFGS: 2 18:05:06 -46.960385 8.720566 BFGS: 3 18:05:06 -46.603274 15.542061 BFGS: 4 18:05:06 -47.077003 11.004835 BFGS: 5 18:05:06 -44.157756 26.121105 BFGS: 6 18:05:06 -46.921895 13.319771 BFGS: 7 18:05:06 -29.002125 176.482102 BFGS: 8 18:05:06 -45.018653 33.574424 BFGS: 9 18:05:06 -28.246845 186.385905 BFGS: 10 18:05:06 -34.780827 109.103912 BFGS: 11 18:05:06 -39.216154 57.689635 BFGS: 12 18:05:06 -30.621670 177.739568 BFGS: 13 18:05:06 -2.786662 342.884153 BFGS: 14 18:05:06 -34.531319 57.214155 BFGS: 15 18:05:06 -38.188546 48.438243 BFGS: 16 18:05:06 -38.121936 27.051383 BFGS: 17 18:05:06 -40.400927 17.990790 BFGS: 18 18:05:06 -41.115306 18.987431 BFGS: 19 18:05:06 -42.419418 15.363545 BFGS: 20 18:05:06 -44.133243 29.797096 BFGS: 21 18:05:06 -45.416943 18.914226 BFGS: 22 18:05:06 -45.736654 18.970867 BFGS: 23 18:05:06 -46.143747 11.036410 BFGS: 24 18:05:07 -46.534944 16.924849 BFGS: 25 18:05:07 -47.102529 8.073166 BFGS: 26 18:05:07 -47.326454 5.444926 BFGS: 27 18:05:07 -47.459799 4.642643 BFGS: 28 18:05:07 -47.537479 3.468568 BFGS: 29 18:05:07 -47.575524 1.559234 BFGS: 30 18:05:07 -47.602932 1.412825 BFGS: 31 18:05:07 -47.613430 1.471525 BFGS: 32 18:05:07 -47.619902 0.986188 BFGS: 33 18:05:07 -47.624158 0.547958 BFGS: 34 18:05:07 -47.625399 0.408336 BFGS: 35 18:05:07 -47.626326 0.329045 BFGS: 36 18:05:07 -47.627144 0.178104 BFGS: 37 18:05:07 -47.627287 0.113802 BFGS: 38 18:05:07 -47.627370 0.087408 BFGS: 39 18:05:07 -47.627395 0.060123 BFGS: 40 18:05:07 -47.627408 0.025956 BFGS: 41 18:05:07 -47.627413 0.020895 BFGS: 42 18:05:07 -47.627418 0.024875 BFGS: 43 18:05:07 -47.627422 0.019507 BFGS: 44 18:05:07 -47.627423 0.008640 BFGS: 45 18:05:07 -47.627423 0.002924 BFGS: 46 18:05:07 -47.627423 0.001957 BFGS: 47 18:05:07 -47.627423 0.001235 BFGS: 48 18:05:07 -47.627423 0.000526 Minimized Niggli tensor: [[ 1.19564513 1.19564424 1.79346742] [ 1.19564424 4.78257703 3.58693722] [ 1.79346742 3.58693722 10.76080804]] Theoretical Niggli tensor: [[ 1.18847708 1.18847708 1.78271562] [ 1.18847708 4.75390831 3.56543124] [ 1.78271562 3.56543124 10.69629371]] Percent error in Niggli tensor: [[0.60312938 0.60305441 0.60311346] [0.60305441 0.60305574 0.6031805 ] [0.60311346 0.6031805 0.60314661]] .Global seed for "test/test_stress.py:test_stress" was: 3493 test_structure_comparator.py .Global seed for "test/test_structure_comparator.py:test_compare" was: 1780 .Global seed for "test/test_structure_comparator.py:test_fcc_bcc" was: 195 .Global seed for "test/test_structure_comparator.py:test_single_impurity" was: 7742 .Global seed for "test/test_structure_comparator.py:test_translations" was: 11055 .Global seed for "test/test_structure_comparator.py:test_rot_60_deg" was: 10532 .Global seed for "test/test_structure_comparator.py:test_rot_120_deg" was: 8699 .Global seed for "test/test_structure_comparator.py:test_rotations_to_standard" was: 27 .Global seed for "test/test_structure_comparator.py:test_point_inversion" was: 6215 .Global seed for "test/test_structure_comparator.py:test_mirror_plane" was: 7643 .Global seed for "test/test_structure_comparator.py:test_hcp_symmetry_ops" was: 165 .Global seed for "test/test_structure_comparator.py:test_fcc_symmetry_ops" was: 11711 .Global seed for "test/test_structure_comparator.py:test_bcc_symmetry_ops" was: 2358 .Global seed for "test/test_structure_comparator.py:test_bcc_translation" was: 819 .Global seed for "test/test_structure_comparator.py:test_one_atom_out_of_pos" was: 471 .Global seed for "test/test_structure_comparator.py:test_reduce_to_primitive" was: 3537 .Global seed for "test/test_structure_comparator.py:test_order_of_candidates" was: 10518 .Global seed for "test/test_structure_comparator.py:test_original_paper_structures" was: 12006 .Global seed for "test/test_structure_comparator.py:test_symmetrical_one_element_out" was: 3808 .Global seed for "test/test_structure_comparator.py:test_one_vs_many" was: 5457 .Global seed for "test/test_structure_comparator.py:test_supercell_w_periodic_atom_removed" was: 12145 test_symbols.py C2OH6 Atoms(symbols='XCPu2H2Au2H', pbc=False) [ 0 6 94 94 1 1 79 79 1] .Global seed for "test/test_symbols.py:test_symbols_indexing" was: 9224 .Global seed for "test/test_symbols.py:test_symbols_vs_get_chemical_symbols" was: 8797 .Global seed for "test/test_symbols.py:test_str_roundtrip" was: 8118 Au2Ag .Global seed for "test/test_symbols.py:test_manipulation_with_string" was: 758 .Global seed for "test/test_symbols.py:test_search" was: 4298 .Global seed for "test/test_symbols.py:test_search_two" was: 714 .Global seed for "test/test_symbols.py:test_species" was: 4355 .Global seed for "test/test_symbols.py:test_indices" was: 4276 .Global seed for "test/test_symbols.py:test_symbols_to_symbols" was: 5203 .Global seed for "test/test_symbols.py:test_symbols_to_atoms" was: 4257 .Global seed for "test/test_symbols.py:test_symbols_to_formula" was: 1307 test_thermochemistry.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ideal_gas_thermo_n20 Step[ FC] Time Energy fmax BFGSLineSearch: 0[ 0] 18:05:09 0.440344 3.2518 BFGSLineSearch: 1[ 2] 18:05:09 0.265703 0.4702 BFGSLineSearch: 2[ 3] 18:05:09 0.262932 0.1103 BFGSLineSearch: 3[ 4] 18:05:09 0.262777 0.0027 Enthalpy components at T = 1000.00 K: =============================== E_pot 0.263 eV E_ZPE 0.076 eV Cv_trans (0->T) 0.129 eV Cv_rot (0->T) 0.086 eV Cv_vib (0->T) 0.031 eV (C_v -> C_p) 0.086 eV ------------------------------- H 0.672 eV =============================== Entropy components at T = 1000.00 K and P = 100000000.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0018197 eV/K 1.820 eV S_rot 0.0005143 eV/K 0.514 eV S_elec 0.0000000 eV/K 0.000 eV S_vib 0.0000474 eV/K 0.047 eV S (1 bar -> P) -0.0005953 eV/K -0.595 eV ------------------------------------------------- S 0.0017861 eV/K 1.786 eV ================================================= Enthalpy components at T = 1000.00 K: =============================== E_pot 0.263 eV E_ZPE 0.076 eV Cv_trans (0->T) 0.129 eV Cv_rot (0->T) 0.086 eV Cv_vib (0->T) 0.031 eV (C_v -> C_p) 0.086 eV ------------------------------- H 0.672 eV =============================== Entropy components at T = 1000.00 K and P = 100000000.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0018197 eV/K 1.820 eV S_rot 0.0005143 eV/K 0.514 eV S_elec 0.0000000 eV/K 0.000 eV S_vib 0.0000474 eV/K 0.047 eV S (1 bar -> P) -0.0005953 eV/K -0.595 eV ------------------------------------------------- S 0.0017861 eV/K 1.786 eV ================================================= Free energy components at T = 1000.00 K and P = 100000000.0 Pa: ======================= H 0.672 eV -T*S -1.786 eV ----------------------- G -1.114 eV ======================= Enthalpy components at T = 1000.00 K: =============================== E_pot 0.263 eV E_ZPE 0.076 eV Cv_trans (0->T) 0.129 eV Cv_rot (0->T) 0.086 eV Cv_vib (0->T) 0.031 eV (C_v -> C_p) 0.086 eV ------------------------------- H 0.672 eV =============================== Entropy components at T = 1000.00 K and P = 100000000.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0018197 eV/K 1.820 eV S_rot 0.0005143 eV/K 0.514 eV S_elec 0.0000000 eV/K 0.000 eV S_vib 0.0000474 eV/K 0.047 eV S (1 bar -> P) -0.0005953 eV/K -0.595 eV ------------------------------------------------- S 0.0017861 eV/K 1.786 eV ================================================= .Global seed for "test/test_thermochemistry.py:test_ideal_gas_thermo_n2" was: 5746 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ideal_gas_thermo_ch30 Enthalpy components at T = 1000.00 K: =============================== E_pot 9.000 eV E_ZPE 1.185 eV Cv_trans (0->T) 0.129 eV Cv_rot (0->T) 0.129 eV Cv_vib (0->T) 0.081 eV (C_v -> C_p) 0.086 eV ------------------------------- H 10.611 eV =============================== Entropy components at T = 1000.00 K and P = 100000000.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0017393 eV/K 1.739 eV S_rot 0.0006077 eV/K 0.608 eV S_elec 0.0000597 eV/K 0.060 eV S_vib 0.0001195 eV/K 0.120 eV S (1 bar -> P) -0.0005953 eV/K -0.595 eV ------------------------------------------------- S 0.0019310 eV/K 1.931 eV ================================================= Enthalpy components at T = 1000.00 K: =============================== E_pot 9.000 eV E_ZPE 1.185 eV Cv_trans (0->T) 0.129 eV Cv_rot (0->T) 0.129 eV Cv_vib (0->T) 0.081 eV (C_v -> C_p) 0.086 eV ------------------------------- H 10.611 eV =============================== Entropy components at T = 1000.00 K and P = 100000000.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0017393 eV/K 1.739 eV S_rot 0.0006077 eV/K 0.608 eV S_elec 0.0000597 eV/K 0.060 eV S_vib 0.0001195 eV/K 0.120 eV S (1 bar -> P) -0.0005953 eV/K -0.595 eV ------------------------------------------------- S 0.0019310 eV/K 1.931 eV ================================================= Free energy components at T = 1000.00 K and P = 100000000.0 Pa: ======================= H 10.611 eV -T*S -1.931 eV ----------------------- G 8.680 eV ======================= Enthalpy components at T = 1000.00 K: =============================== E_pot 9.000 eV E_ZPE 1.185 eV Cv_trans (0->T) 0.129 eV Cv_rot (0->T) 0.129 eV Cv_vib (0->T) 0.081 eV (C_v -> C_p) 0.086 eV ------------------------------- H 10.611 eV =============================== Entropy components at T = 1000.00 K and P = 100000000.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0017393 eV/K 1.739 eV S_rot 0.0006077 eV/K 0.608 eV S_elec 0.0000597 eV/K 0.060 eV S_vib 0.0001195 eV/K 0.120 eV S (1 bar -> P) -0.0005953 eV/K -0.595 eV ------------------------------------------------- S 0.0019310 eV/K 1.931 eV ================================================= .Global seed for "test/test_thermochemistry.py:test_ideal_gas_thermo_ch3" was: 4010 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ideal_gas_thermo_ch3_v20 Enthalpy components at T = 1000.00 K: =============================== E_pot 9.000 eV E_ZPE 1.185 eV Cv_trans (0->T) 0.129 eV Cv_rot (0->T) 0.129 eV Cv_vib (0->T) 0.081 eV (C_v -> C_p) 0.086 eV ------------------------------- H 10.611 eV =============================== Entropy components at T = 1000.00 K and P = 100000000.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0017393 eV/K 1.739 eV S_rot 0.0006077 eV/K 0.608 eV S_elec 0.0000597 eV/K 0.060 eV S_vib 0.0001195 eV/K 0.120 eV S (1 bar -> P) -0.0005953 eV/K -0.595 eV ------------------------------------------------- S 0.0019310 eV/K 1.931 eV ================================================= Enthalpy components at T = 1000.00 K: =============================== E_pot 9.000 eV E_ZPE 1.185 eV Cv_trans (0->T) 0.129 eV Cv_rot (0->T) 0.129 eV Cv_vib (0->T) 0.081 eV (C_v -> C_p) 0.086 eV ------------------------------- H 10.611 eV =============================== Entropy components at T = 1000.00 K and P = 100000000.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0017393 eV/K 1.739 eV S_rot 0.0006077 eV/K 0.608 eV S_elec 0.0000597 eV/K 0.060 eV S_vib 0.0001195 eV/K 0.120 eV S (1 bar -> P) -0.0005953 eV/K -0.595 eV ------------------------------------------------- S 0.0019310 eV/K 1.931 eV ================================================= Free energy components at T = 1000.00 K and P = 100000000.0 Pa: ======================= H 10.611 eV -T*S -1.931 eV ----------------------- G 8.680 eV ======================= Enthalpy components at T = 1000.00 K: =============================== E_pot 9.000 eV E_ZPE 1.185 eV Cv_trans (0->T) 0.129 eV Cv_rot (0->T) 0.129 eV Cv_vib (0->T) 0.081 eV (C_v -> C_p) 0.086 eV ------------------------------- H 10.611 eV =============================== Entropy components at T = 1000.00 K and P = 100000000.0 Pa: ================================================= S T*S S_trans (1 bar) 0.0017393 eV/K 1.739 eV S_rot 0.0006077 eV/K 0.608 eV S_elec 0.0000597 eV/K 0.060 eV S_vib 0.0001195 eV/K 0.120 eV S (1 bar -> P) -0.0005953 eV/K -0.595 eV ------------------------------------------------- S 0.0019310 eV/K 1.931 eV ================================================= .Global seed for "test/test_thermochemistry.py:test_ideal_gas_thermo_ch3_v2" was: 6638 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ideal_gas_thermo_ch3_v30 .Global seed for "test/test_thermochemistry.py:test_ideal_gas_thermo_ch3_v3" was: 10450 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ideal_gas_thermo_ch3_v40 .Global seed for "test/test_thermochemistry.py:test_ideal_gas_thermo_ch3_v4" was: 1917 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_harmonic_thermo0 Internal energy components at T = 298.15 K: =============================== E_pot 4.121 eV E_ZPE 0.018 eV Cv_harm (0->T) 0.060 eV ------------------------------- U 4.199 eV =============================== Entropy components at T = 298.15 K: ================================================= S T*S S_harm 0.0004644 eV/K 0.138 eV ------------------------------------------------- S 0.0004644 eV/K 0.138 eV ================================================= Free energy components at T = 298.15 K: ======================= U 4.199 eV -T*S -0.138 eV ----------------------- F 4.061 eV ======================= .Global seed for "test/test_thermochemistry.py:test_harmonic_thermo" was: 807 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_harmonic_thermo_v20 Internal energy components at T = 298.15 K: =============================== E_pot 4.121 eV E_ZPE 0.018 eV Cv_harm (0->T) 0.060 eV ------------------------------- U 4.199 eV =============================== Entropy components at T = 298.15 K: ================================================= S T*S S_harm 0.0004644 eV/K 0.138 eV ------------------------------------------------- S 0.0004644 eV/K 0.138 eV ================================================= Free energy components at T = 298.15 K: ======================= U 4.199 eV -T*S -0.138 eV ----------------------- F 4.061 eV ======================= .Global seed for "test/test_thermochemistry.py:test_harmonic_thermo_v2" was: 6476 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_harmonic_thermo_v30 .Global seed for "test/test_thermochemistry.py:test_harmonic_thermo_v3" was: 10288 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_harmonic_thermo_v40 Internal energy components at T = 298.15 K: =============================== E_pot 4.121 eV E_ZPE 0.018 eV Cv_harm (0->T) 0.060 eV ------------------------------- U 4.199 eV =============================== Entropy components at T = 298.15 K: ================================================= S T*S S_harm 0.0004644 eV/K 0.138 eV ------------------------------------------------- S 0.0004644 eV/K 0.138 eV ================================================= Free energy components at T = 298.15 K: ======================= U 4.199 eV -T*S -0.138 eV ----------------------- F 4.061 eV ======================= .Global seed for "test/test_thermochemistry.py:test_harmonic_thermo_v4" was: 1755 sInternal energy components at T = 298.15 K: =============================== E_pot 0.000 eV E_trans 0.049 eV E_rot 0.018 eV E_vib 0.076 eV E_ZPE 1.969 eV ------------------------------- U 2.112 eV =============================== Entropy components at T = 298.15 K: ================================================= S T*S S_trans 0.0005074 eV/K 0.151 eV S_rot 0.0002287 eV/K 0.068 eV S_vib 0.0005004 eV/K 0.149 eV S_con 0.0005044 eV/K 0.150 eV ------------------------------------------------- S 0.0017409 eV/K 0.519 eV ================================================= Free energy components at T = 298.15 K: ======================= U 2.112 eV -T*S -0.519 eV ----------------------- F 1.593 eV ======================= .Global seed for "test/test_thermochemistry.py:test_hindered_thermo1" was: 11767 Internal energy components at T = 298.15 K: =============================== E_pot 0.000 eV E_trans 0.049 eV E_rot 0.018 eV E_vib 0.076 eV E_ZPE 1.969 eV ------------------------------- U 2.112 eV =============================== Entropy components at T = 298.15 K: ================================================= S T*S S_trans 0.0005074 eV/K 0.151 eV S_rot 0.0002287 eV/K 0.068 eV S_vib 0.0005004 eV/K 0.149 eV S_con 0.0005044 eV/K 0.150 eV ------------------------------------------------- S 0.0017409 eV/K 0.519 eV ================================================= Free energy components at T = 298.15 K: ======================= U 2.112 eV -T*S -0.519 eV ----------------------- F 1.593 eV ======================= .Global seed for "test/test_thermochemistry.py:test_hindered_thermo2" was: 3234 Internal energy components at T = 298.15 K: =============================== E_pot 0.000 eV E_trans 0.049 eV E_rot 0.018 eV E_vib 0.076 eV E_ZPE 1.969 eV ------------------------------- U 2.112 eV =============================== Entropy components at T = 298.15 K: ================================================= S T*S S_trans 0.0005074 eV/K 0.151 eV S_rot 0.0002287 eV/K 0.068 eV S_vib 0.0005004 eV/K 0.149 eV S_con 0.0005044 eV/K 0.150 eV ------------------------------------------------- S 0.0017409 eV/K 0.519 eV ================================================= Free energy components at T = 298.15 K: ======================= U 2.112 eV -T*S -0.519 eV ----------------------- F 1.593 eV ======================= .Global seed for "test/test_thermochemistry.py:test_hindered_thermo3" was: 7046 .Global seed for "test/test_thermochemistry.py:test_hindered_thermo4" was: 10858 .Global seed for "test/test_thermochemistry.py:test_hindered_thermo5" was: 2325 test_things.py 27.211386024367243 0.5291772105638411 0.010364269574711572 0.04336410390059322 0.02585199101165164 0.09822694788464063 10.180505671156725 .Global seed for "test/test_things.py:test_things" was: 738 test_timing.py 0 1 2 3 4 Timing: incl. excl. ---------------------------------- run: 0.005 0.000 0.3% | yield: 0.005 0.005 99.5% |---------------------------------------| Other: 0.000 0.000 0.2% | ---------------------------------- Total: 0.005 100.0% .Global seed for "test/test_timing.py:test_timer" was: 1307 test_units.py .Global seed for "test/test_units.py:test_create_units" was: 5403 .Global seed for "test/test_units.py:test_bad_codata" was: 884 test_util.py .Global seed for "test/test_util.py:test_should_raise_future_warning_by_default" was: 11407 .Global seed for "test/test_util.py:test_should_satisfy_condition_and_raise_warning_by_default" was: 5091 .Global seed for "test/test_util.py:test_should_raise_warning_when_callback_returns_true" was: 11542 .Global seed for "test/test_util.py:test_should_not_raise_warning_when_callback_returns_false" was: 7791 .Global seed for "test/test_util.py:test_should_call_function_correctly" was: 6996 .Global seed for "test/test_util.py:test_should_call_callback" was: 2171 .Global seed for "test/test_util.py:test_should_call_function_with_modified_args" was: 11507 .Global seed for "test/test_util.py:test_should_call_function_with_modified_kwargs" was: 8128 .Global seed for "test/test_util.py:test_should_raise_warning_and_modify_args_if_callback_returns_true" was: 10250 .Global seed for "test/test_util.py:test_should_work_when_warning_passed_as_message" was: 4126 .Global seed for "test/test_util.py:test_deprecated_devnull" was: 1123 .Global seed for "test/test_util.py:test_tokenize_version_lessthan" was: 4306 .Global seed for "test/test_util.py:test_tokenize_version_lessthan" was: 4306 .Global seed for "test/test_util.py:test_tokenize_version_lessthan" was: 4306 .Global seed for "test/test_util.py:test_tokenize_version_lessthan" was: 4306 .Global seed for "test/test_util.py:test_tokenize_version_lessthan" was: 4306 .Global seed for "test/test_util.py:test_tokenize_version_lessthan" was: 4306 .Global seed for "test/test_util.py:test_tokenize_version_equal" was: 10724 .Global seed for "test/test_util.py:test_zero" was: 8503 .Global seed for "test/test_util.py:test_last" was: 10575 .Global seed for "test/test_util.py:test_last_two" was: 1667 .Global seed for "test/test_util.py:test_all" was: 7393 .Global seed for "test/test_util.py:test_even" was: 2035 .Global seed for "test/test_util.py:test_three_colons" was: 1342 .Global seed for "test/test_util.py:test_get_python_package_path_description" was: 2365 test_versionnumber.py .Global seed for "test/test_versionnumber.py:test_versionnumber" was: 4313 test_x3d.py sGlobal seed for "test/test_x3d.py:test_x3d" was: 7462 test_xrdebye.py .Global seed for "test/test_xrdebye.py:test_get" was: 4642 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_xrd0 .Global seed for "test/test_xrdebye.py:test_xrd" was: 2572 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_saxs_and_files0 .Global seed for "test/test_xrdebye.py:test_saxs_and_files" was: 2758 test_xwopen.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_xwopen0 .Global seed for "test/test_xwopen.py:test_xwopen" was: 9448 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_xwopen_locked0 .Global seed for "test/test_xwopen.py:test_xwopen_locked" was: 9000 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_xwopen_fail0 .Global seed for "test/test_xwopen.py:test_xwopen_fail" was: 2481 test_zmatrix.py .Global seed for "test/test_zmatrix.py:test_zmatrix_diborane" was: 164 .Global seed for "test/test_zmatrix.py:test_zmatrix_diborane" was: 164 .Global seed for "test/test_zmatrix.py:test_zmatrix_diborane" was: 164 .Global seed for "test/test_zmatrix.py:test_zmatrix_diborane" was: 164 transport/test_transport_calculator.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_transport_calculator0 Subspace eigenvalues: [-0.8 0.8] Max deviation of T after the rotation: 5.551115123125783e-16 .Global seed for "test/transport/test_transport_calculator.py:test_transport_calculator" was: 5148 vibrations/test_albrecht.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_one_state0 .Global seed for "test/vibrations/test_albrecht.py:test_one_state" was: 2262 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_all_states0 .Global seed for "test/vibrations/test_albrecht.py:test_all_states" was: 8315 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_multiples0 .Global seed for "test/vibrations/test_albrecht.py:test_multiples" was: 10045 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_summary0 ------------------------------------- excitation at 1 eV gamma 0.1 eV approximation: Albrecht B Mode Frequency Intensity # meV cm^-1 [A^4/amu] ------------------------------------- 0 0.0 0.0 0.0 1 0.0 0.0 0.0 2 0.0 0.0 0.0 3 5.2 42.0 1.8 4 5.2 42.0 0.4 5 545.8 4402.2 12.0 ------------------------------------- Zero-point energy: 0.278 eV ------------------------------------- excitation at 1 eV gamma 0.1 eV approximation: Albrecht A observation: {'geometry': '-Z(XX)Z'} Mode Frequency Intensity # meV cm^-1 [e^4A^4/eV^2] ------------------------------------- (0,) 0.0 0.0 0.0 (1,) 0.0 0.0 0.0 (2,) 0.0 0.0 0.0 (3,) 5.2 42.0 24626.4 (4,) 5.2 42.0 0.0 (5,) 545.8 4402.2 718.3 (0, 0) 0.0 0.0 0.0 (0, 1) 0.0 0.0 0.0 (0, 2) 0.0 0.0 0.0 (0, 3) 5.2 42.0 0.0 (0, 4) 5.2 42.0 0.0 (0, 5) 545.8 4402.2 0.0 (1, 1) 0.0 0.0 0.0 (1, 2) 0.0 0.0 0.0 (1, 3) 5.2 42.0 0.0 (1, 4) 5.2 42.0 0.0 (1, 5) 545.8 4402.2 0.0 (2, 2) 0.0 0.0 0.0 (2, 3) 5.2 42.0 0.0 (2, 4) 5.2 42.0 0.0 (2, 5) 545.8 4402.2 0.0 (3, 3) 10.4 83.9 6683.4 (3, 4) 10.4 83.9 0.0 (3, 5) 551.0 4444.2 45.7 (4, 4) 10.4 83.9 0.0 (4, 5) 551.0 4444.2 0.0 (5, 5) 1091.6 8804.5 2.1 ------------------------------------- Zero-point energy: 0.278 eV .Global seed for "test/vibrations/test_albrecht.py:test_summary" was: 1982 vibrations/test_bond_polarizability_raman.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bulk0 ------------------------------------- Mode Frequency Intensity # meV cm^-1 [0.1A^4/amu] ------------------------------------- 0 0.0 0.0 0.00 1 0.0 0.0 0.00 2 0.0 0.0 0.00 3 13.8 111.7 230.06 4 13.8 111.7 353.93 5 38.4 310.0 932.91 ------------------------------------- ------------------------------------- Mode Frequency Intensity # meV cm^-1 [0.1A^4/amu] ------------------------------------- 0 -0.0 -0.0 0.00 1 -0.0 -0.0 0.00 2 -0.0 -0.0 0.00 3 13.8 111.7 231.02 4 13.8 111.7 352.97 5 38.4 310.0 932.91 ------------------------------------- .Global seed for "test/vibrations/test_bond_polarizability_raman.py:test_bulk" was: 7647 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_bulk_kpts0 ------------------------------------- Mode Frequency Intensity # meV cm^-1 [A^4/amu] ------------------------------------- 0 -21.1 -170.4 73.63 1 -3.4 -27.7 60.46 2 15.7 126.5 24.17 3 25.5 205.5 32.85 4 50.7 409.1 139.51 5 71.1 573.1 143.99 6 -21.1 -170.4 73.63 7 -3.4 -27.7 60.46 8 15.7 126.5 24.17 9 25.5 205.5 32.85 10 50.7 409.1 139.51 11 71.1 573.1 143.99 12 -21.1 -170.4 73.63 13 -3.4 -27.7 60.46 14 15.7 126.5 24.17 15 25.5 205.5 32.85 16 50.7 409.1 139.51 17 71.1 573.1 143.99 18 -21.1 -170.4 73.63 19 -3.4 -27.7 60.46 20 15.7 126.5 24.17 21 25.5 205.5 32.85 22 50.7 409.1 139.51 23 71.1 573.1 143.99 ------------------------------------- .Global seed for "test/vibrations/test_bond_polarizability_raman.py:test_bulk_kpts" was: 9307 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_c30 ------------------------------------- Mode Frequency Intensity # meV cm^-1 [0.1A^4/amu] ------------------------------------- 0 0.0 0.0 0.00 1 0.0 0.0 2.05 2 0.0 0.0 0.00 3 0.0 0.0 0.00 4 0.1 0.6 0.00 5 0.6 4.9 2.04 6 45.1 363.7 53.63 7 45.1 364.1 53.67 8 116.1 936.6 357.32 ------------------------------------- .Global seed for "test/vibrations/test_bond_polarizability_raman.py:test_c3" was: 11570 vibrations/test_combine.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_combine0 .Global seed for "test/vibrations/test_combine.py:test_combine" was: 9791 vibrations/test_folding.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_folding0 .Global seed for "test/vibrations/test_folding.py:test_folding" was: 5961 vibrations/test_franck_condon.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_franck_condon0 .Global seed for "test/vibrations/test_franck_condon.py:test_franck_condon" was: 9300 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_all0 .Global seed for "test/vibrations/test_franck_condon.py:test_ch4_all" was: 10916 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_ch4_minfreq0 .Global seed for "test/vibrations/test_franck_condon.py:test_ch4_minfreq" was: 9955 vibrations/test_pickle2json.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0 wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.eq.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.eq.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.0x-.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.0x-.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.0x+.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.0x+.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.0y-.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.0y-.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.0y+.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.0y+.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.0z-.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.0z-.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.0z+.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.0z+.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.1x-.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.1x-.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.1x+.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.1x+.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.1y-.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.1y-.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.1y+.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.1y+.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.1z-.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.1z-.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.1z+.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.1z+.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.2x-.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.2x-.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.2x+.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.2x+.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.2y-.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.2y-.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.2y+.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.2y+.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.2z-.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.2z-.json wrote /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib.2z+.pckl ==> /tmp/pytest-of-mockbuild/pytest-0/test_pickle2json0/vib/cache.2z+.json .Global seed for "test/vibrations/test_pickle2json.py:test_pickle2json" was: 9319 vibrations/test_placzek.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_summary1 ------------------------------------- excitation at 1.0 eV gamma 0.1 eV method: standard approximation: PlaczekAlpha Mode Frequency Intensity # meV cm^-1 [0.1A^4/amu] ------------------------------------- 0 0.0 0.0 0.00 1 0.0 0.0 0.00 2 0.0 0.0 0.00 3 5.2 42.0 11.97 4 5.2 42.0 11.97 5 545.8 4402.2 601.10 ------------------------------------- Zero-point energy: 0.278 eV .Global seed for "test/vibrations/test_placzek.py:test_summary" was: 9923 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_names0 60.10945356609163 Placzek .Global seed for "test/vibrations/test_placzek.py:test_names" was: 8925 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_overlap0 overlap 60.09786107805729 60.097880701779154 1.0000003265294557 .Global seed for "test/vibrations/test_placzek.py:test_overlap" was: 9250 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compare_placzek_implement0 60.10795134047365 Placzek 60.09736254067168 Profeta using frozenset 60.09735978020619 Profeta using overlap .Global seed for "test/vibrations/test_placzek.py:test_compare_placzek_implementation_intensities" was: 992 vibrations/test_profeta_albrecht.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_compare_placzek_albrecht_0 pri, ali 1.7679062023552439 1.7545549306031631 pri, ali 42.66811272781295 42.68737391073276 pri, ali 60.09827967960055 60.045752938743604 .Global seed for "test/vibrations/test_profeta_albrecht.py:test_compare_placzek_albrecht_intensities" was: 9369 vibrations/test_vib.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_harmonic_vibrations0 .Global seed for "test/vibrations/test_vib.py:test_harmonic_vibrations" was: 6340 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_frederiksen0 .Global seed for "test/vibrations/test_vib.py:test_frederiksen" was: 2943 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_consistency_with_vibratio0 .Global seed for "test/vibrations/test_vib.py:test_consistency_with_vibrationsdata" was: 1901 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_json_manipulation0 .Global seed for "test/vibrations/test_vib.py:test_json_manipulation" was: 11796 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vibrations_methods0 .Global seed for "test/vibrations/test_vib.py:test_vibrations_methods" was: 8799 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vibrations_restart_dir0 .Global seed for "test/vibrations/test_vib.py:test_vibrations_restart_dir" was: 1421 .Global seed for "test/vibrations/test_vib.py:test_indices_from_mask" was: 7284 .Global seed for "test/vibrations/test_vib.py:test_indices_from_mask" was: 7284 .Global seed for "test/vibrations/test_vib.py:test_indices_from_mask" was: 7284 .Global seed for "test/vibrations/test_vib.py:test_indices_from_mask" was: 7284 .Global seed for "test/vibrations/test_vib.py:test_indices_from_mask" was: 7284 .Global seed for "test/vibrations/test_vib.py:test_indices_from_mask" was: 7284 .Global seed for "test/vibrations/test_vib.py:test_indices_from_constraint" was: 516 .Global seed for "test/vibrations/test_vib.py:test_indices_from_constraint" was: 516 .Global seed for "test/vibrations/test_vib.py:test_indices_from_constraint" was: 516 .Global seed for "test/vibrations/test_vib.py:test_indices_from_constraint" was: 516 .Global seed for "test/vibrations/test_vib.py:test_tabulate_energies" was: 6770 .Global seed for "test/vibrations/test_vib.py:test_get_jmol_images" was: 3679 .Global seed for "test/vibrations/test_vib.py:test_init" was: 8021 .Global seed for "test/vibrations/test_vib.py:test_energies_and_modes" was: 3557 .Global seed for "test/vibrations/test_vib.py:test_imaginary_energies" was: 9184 .Global seed for "test/vibrations/test_vib.py:test_zero_mass" was: 5330 .Global seed for "test/vibrations/test_vib.py:test_new_mass" was: 2657 .Global seed for "test/vibrations/test_vib.py:test_fixed_atoms" was: 11152 .Global seed for "test/vibrations/test_vib.py:test_constrained_atoms" was: 7157 .Global seed for "test/vibrations/test_vib.py:test_dos" was: 11356 .Global seed for "test/vibrations/test_vib.py:test_pdos" was: 5287 .Global seed for "test/vibrations/test_vib.py:test_todict" was: 9228 .Global seed for "test/vibrations/test_vib.py:test_dict_roundtrip" was: 963 .Global seed for "test/vibrations/test_vib.py:test_dict_indices" was: 10790 .Global seed for "test/vibrations/test_vib.py:test_dict_indices" was: 10790 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_jmol_roundtrip0 .Global seed for "test/vibrations/test_vib.py:test_jmol_roundtrip" was: 4334 .Global seed for "test/vibrations/test_vib.py:test_bad_hessian" was: 399 .Global seed for "test/vibrations/test_vib.py:test_bad_hessian2d" was: 2275 Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vibration_on_surface0 --------------------- # meV cm^-1 --------------------- 0 29.9i 241.3i 1 0.0 0.0 2 0.0 0.0 3 0.0 0.0 4 0.0 0.0 5 29.9 241.3 --------------------- Zero-point energy: 0.015 eV .Global seed for "test/vibrations/test_vib.py:test_vibration_on_surface" was: 16 vibrations/test_vibrations_example.py Testdir: /tmp/pytest-of-mockbuild/pytest-0/test_vibrations_example0 Step Time Energy fmax BFGS: 0 18:05:12 0.440344 3.251800 BFGS: 1 18:05:12 0.264361 0.347497 BFGS: 2 18:05:12 0.262860 0.080535 BFGS: 3 18:05:12 0.262777 0.001453 .Global seed for "test/vibrations/test_vibrations_example.py:test_vibrations_example" was: 10799 =============================== warnings summary =============================== calculator/test_command.py::test_envvar_command[ace] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_ACE_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[amber] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_AMBER_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[castep] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded CASTEP_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[cp2k] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_CP2K_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[crystal] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_CRYSTAL_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[demon] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_DEMON_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[demonnano] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_DEMONNANO_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[dftb] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded DFTB_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[dftd3] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_DFTD3_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[dmol] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded DMOL_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[elk] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_ELK_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[gamess_us] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_GAMESSUS_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[gaussian] fio/test_gaussian.py::test_read_write_gaussian_cartesian fio/test_gaussian.py::test_read_write_gaussian_cartesian fio/test_gaussian.py::test_read_write_gaussian_cartesian_basis_set fio/test_gaussian.py::test_read_write_gaussian_cartesian_basis_set fio/test_gaussian.py::test_read_write_gaussian_zmatrix fio/test_gaussian.py::test_write_gaussian_calc /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_GAUSSIAN_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[gromacs] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_GROMACS_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[gulp] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_GULP_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[lammpsrun] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_LAMMPSRUN_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[mopac] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_MOPAC_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[nwchem] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_NWCHEM_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[openmx] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_OPENMX_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[siesta] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_SIESTA_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/test_command.py::test_envvar_command[vasp] calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[ASE_VASP_COMMAND] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded ASE_VASP_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[VASP_COMMAND] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded VASP_COMMAND from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[VASP_SCRIPT] /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/config.py:51: ASEEnvDeprecationWarning: Loaded VASP_SCRIPT from environment. Please use configfile. warnings.warn(f'Loaded {item} from environment. ' fio/test_castep.py: 11 warnings /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/build/lib/ase/io/castep/__init__.py:401: DeprecationWarning: 'maxsplit' is passed as positional argument L = re.split(r'[#!;]', l, 1)[0].strip() -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html ==== 2713 passed, 559 skipped, 5 xfailed, 41 warnings in 127.26s (0:02:07) ===== + cd - + RPM_EC=0 /builddir/build/BUILD/python-ase-3.23.0-build ++ jobs -p + exit 0 Processing files: python3-ase-3.23.0-4.fc42.noarch Executing(%doc): /bin/sh -e /var/tmp/rpm-tmp.eMgnrP + umask 022 + cd /builddir/build/BUILD/python-ase-3.23.0-build + cd ase-3.23.0 + DOCDIR=/builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/doc/python3-ase + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export DOCDIR + /usr/bin/mkdir -p /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/doc/python3-ase + cp -pr /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/COPYING /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/doc/python3-ase + cp -pr /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/COPYING.LESSER /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/doc/python3-ase + cp -pr /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/LICENSE /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/doc/python3-ase + cp -pr /builddir/build/BUILD/python-ase-3.23.0-build/ase-3.23.0/README.rst /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT/usr/share/doc/python3-ase + RPM_EC=0 ++ jobs -p + exit 0 Provides: application() application(ase-gui.desktop) python-ase = 3.23.0-4.fc42 python3-ase = 3.23.0-4.fc42 python3.13-ase = 3.23.0-4.fc42 python3.13dist(ase) = 3.23 python3dist(ase) = 3.23 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PartialHardlinkSets) <= 4.0.4-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: /usr/bin/python3 python(abi) = 3.13 python3.13dist(matplotlib) >= 3.3.4 python3.13dist(numpy) >= 1.18.5 python3.13dist(scipy) >= 1.6 Obsoletes: python-ase < 3.23.0-4.fc42 python2-ase < 3.16.2-7 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILD/python-ase-3.23.0-build/BUILDROOT Wrote: /builddir/build/RPMS/python3-ase-3.23.0-4.fc42.noarch.rpm Executing(rmbuild): /bin/sh -e /var/tmp/rpm-tmp.UF3nyG + umask 022 + cd /builddir/build/BUILD/python-ase-3.23.0-build + test -d /builddir/build/BUILD/python-ase-3.23.0-build + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w /builddir/build/BUILD/python-ase-3.23.0-build + rm -rf /builddir/build/BUILD/python-ase-3.23.0-build + RPM_EC=0 ++ jobs -p + exit 0 Finish: rpmbuild python-ase-3.23.0-4.fc42.src.rpm Finish: build phase for python-ase-3.23.0-4.fc42.src.rpm INFO: chroot_scan: 1 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-41-aarch64-1725472932.180433/root/var/log/dnf5.log INFO: Done(/var/lib/copr-rpmbuild/results/python-ase-3.23.0-4.fc42.src.rpm) Config(child) 2 minutes 46 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot Finish: run Running RPMResults tool Package info: { "packages": [ { "name": "python3-ase", "epoch": null, "version": "3.23.0", "release": "4.fc42", "arch": "noarch" }, { "name": "python-ase", "epoch": null, "version": "3.23.0", "release": "4.fc42", "arch": "src" } ] } RPMResults finished