Warning: Permanently added '3.89.206.163' (ED25519) to the list of known hosts. You can reproduce this build on your computer by running: sudo dnf install copr-rpmbuild /usr/bin/copr-rpmbuild --verbose --drop-resultdir --task-url https://copr.fedorainfracloud.org/backend/get-build-task/6955087-fedora-39-aarch64 --chroot fedora-39-aarch64 Version: 0.70 PID: 7809 Logging PID: 7810 Task: {'appstream': False, 'background': True, 'build_id': 6955087, 'buildroot_pkgs': [], 'chroot': 'fedora-39-aarch64', 'enable_net': False, 'fedora_review': False, 'git_hash': '9ae21cde576788c959600ef0fabf2b4762be4674', 'git_repo': 'https://copr-dist-git.fedorainfracloud.org/git/psimovec/scipy-1.8.3/python-cclib', 'isolation': 'default', 'memory_reqs': 2048, 'package_name': 'python-cclib', 'package_version': '1.7.1-7.20220618git8e6892a5', 'project_dirname': 'scipy-1.8.3', 'project_name': 'scipy-1.8.3', 'project_owner': 'psimovec', 'repo_priority': None, 'repos': [{'baseurl': 'https://download.copr.fedorainfracloud.org/results/psimovec/scipy-1.8.3/fedora-39-aarch64/', 'id': 'copr_base', 'name': 'Copr repository', 'priority': None}, {'baseurl': 'http://kojipkgs.fedoraproject.org/repos/rawhide/latest/$basearch/', 'id': 'http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch', 'name': 'Additional repo http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch'}], 'sandbox': 'psimovec/scipy-1.8.3--https://src.fedoraproject.org/user/releng', 'source_json': {}, 'source_type': None, 'submitter': 'https://src.fedoraproject.org/user/releng', 'tags': [], 'task_id': '6955087-fedora-39-aarch64', 'timeout': 18000, 'uses_devel_repo': False, 'with_opts': [], 'without_opts': []} Running: git clone https://copr-dist-git.fedorainfracloud.org/git/psimovec/scipy-1.8.3/python-cclib /var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib --depth 500 --no-single-branch --recursive cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/psimovec/scipy-1.8.3/python-cclib', '/var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib', '--depth', '500', '--no-single-branch', '--recursive'] cwd: . rc: 0 stdout: stderr: Cloning into '/var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib'... Running: git checkout 9ae21cde576788c959600ef0fabf2b4762be4674 -- cmd: ['git', 'checkout', '9ae21cde576788c959600ef0fabf2b4762be4674', '--'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib rc: 0 stdout: stderr: Note: switching to '9ae21cde576788c959600ef0fabf2b4762be4674'. You are in 'detached HEAD' state. You can look around, make experimental changes and commit them, and you can discard any commits you make in this state without impacting any branches by switching back to a branch. If you want to create a new branch to retain commits you create, you may do so (now or later) by using -c with the switch command. Example: git switch -c Or undo this operation with: git switch - Turn off this advice by setting config variable advice.detachedHead to false HEAD is now at 9ae21cd automatic import of python-cclib Running: copr-distgit-client sources cmd: ['copr-distgit-client', 'sources'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib rc: 0 stdout: stderr: INFO: Reading stdout from command: git rev-parse --abbrev-ref HEAD INFO: Reading stdout from command: git rev-parse HEAD INFO: Reading sources specification file: sources INFO: Downloading cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz INFO: Reading stdout from command: curl --help all INFO: Calling: curl -H Pragma: -o cclib-8e6892a562b7916a465a808e2fce43ca7688592b.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/scipy-1.8.3/python-cclib/cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz/md5/22f02bf4cc0602447a43116b8681cba5/cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz % Total % Received % Xferd Average Speed Time Time Time Current Dload Upload Total Spent Left Speed /usr/bin/tail: /var/lib/copr-rpmbuild/main.log: file truncated 100 40.4M 100 40.4M 0 0 343M 0 --:--:-- --:--:-- --:--:-- 345M INFO: Reading stdout from command: md5sum cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz Running (timeout=18000): unbuffer mock --spec /var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib/python-cclib.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1706236529.351034 -r /var/lib/copr-rpmbuild/results/configs/child.cfg INFO: mock.py version 5.4 starting (python version = 3.11.3, NVR = mock-5.4-1.fc38), args: /usr/libexec/mock/mock --spec /var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib/python-cclib.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1706236529.351034 -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-zb8xtlqa/python-cclib/python-cclib.spec) Config(fedora-39-aarch64) Start: clean chroot Finish: clean chroot Mock Version: 5.4 INFO: Mock Version: 5.4 Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-39-aarch64-bootstrap-1706236529.351034/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:39 INFO: Pulling image: registry.fedoraproject.org/fedora:39 INFO: Copy content of container registry.fedoraproject.org/fedora:39 to /var/lib/mock/fedora-39-aarch64-bootstrap-1706236529.351034/root INFO: Checking that registry.fedoraproject.org/fedora:39 image matches host's architecture INFO: mounting registry.fedoraproject.org/fedora:39 with podman image mount INFO: image registry.fedoraproject.org/fedora:39 as /var/lib/containers/storage/overlay/5663d2b0f39cbf19384039014059b724d3e69c4c6585956f862c61164e77495f/merged INFO: umounting image registry.fedoraproject.org/fedora:39 (/var/lib/containers/storage/overlay/5663d2b0f39cbf19384039014059b724d3e69c4c6585956f862c61164e77495f/merged) with podman image umount INFO: Package manager dnf detected and used (fallback) INFO: Bootstrap image not marked ready Start(bootstrap): installing dnf tooling No matches found for the following disable plugin patterns: local, spacewalk, versionlock Copr repository 26 MB/s | 2.1 MB 00:00 Additional repo http_kojipkgs_fedoraproject_org 179 MB/s | 73 MB 00:00 fedora 58 MB/s | 86 MB 00:01 updates 47 MB/s | 27 MB 00:00 Last metadata expiration check: 0:00:01 ago on Fri Jan 26 02:36:07 2024. Package python3-dnf-4.18.1-2.fc39.noarch is already installed. Dependencies resolved. ========================================================================================================================== Package Arch Version Repository Size ========================================================================================================================== Installing: python3-dnf-plugins-core noarch 4.4.4-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 302 k Upgrading: dnf noarch 4.18.2-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 496 k dnf-data noarch 4.18.2-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 39 k python3-dnf noarch 4.18.2-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 549 k yum noarch 4.18.2-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 37 k Installing dependencies: dbus-libs aarch64 1:1.14.10-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 156 k python3-dateutil noarch 1:2.8.2-11.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 345 k python3-dbus aarch64 1.3.2-4.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 146 k python3-distro noarch 1.9.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 45 k python3-six noarch 1.16.0-12.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k python3-systemd aarch64 235-5.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 101 k Transaction Summary ========================================================================================================================== Install 7 Packages Upgrade 4 Packages Total download size: 2.2 M Downloading Packages: (1/11): dbus-libs-1.14.10-1.fc40.aarch64.rpm 4.3 MB/s | 156 kB 00:00 (2/11): python3-dbus-1.3.2-4.fc39.aarch64.rpm 3.9 MB/s | 146 kB 00:00 (3/11): python3-distro-1.9.0-1.fc40.noarch.rpm 9.6 MB/s | 45 kB 00:00 (4/11): python3-dateutil-2.8.2-11.fc40.noarch.r 7.9 MB/s | 345 kB 00:00 (5/11): python3-dnf-plugins-core-4.4.4-1.fc40.n 46 MB/s | 302 kB 00:00 (6/11): python3-six-1.16.0-12.fc39.noarch.rpm 8.7 MB/s | 41 kB 00:00 (7/11): python3-systemd-235-5.fc39.aarch64.rpm 19 MB/s | 101 kB 00:00 (8/11): dnf-data-4.18.2-1.fc40.noarch.rpm 8.4 MB/s | 39 kB 00:00 (9/11): yum-4.18.2-1.fc40.noarch.rpm 8.4 MB/s | 37 kB 00:00 (10/11): dnf-4.18.2-1.fc40.noarch.rpm 42 MB/s | 496 kB 00:00 (11/11): python3-dnf-4.18.2-1.fc40.noarch.rpm 57 MB/s | 549 kB 00:00 -------------------------------------------------------------------------------- Total 36 MB/s | 2.2 MB 00:00 Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Preparing : 1/1 Upgrading : dnf-data-4.18.2-1.fc40.noarch 1/15 Upgrading : python3-dnf-4.18.2-1.fc40.noarch 2/15 Upgrading : dnf-4.18.2-1.fc40.noarch 3/15 Running scriptlet: dnf-4.18.2-1.fc40.noarch 3/15 Installing : python3-systemd-235-5.fc39.aarch64 4/15 Installing : python3-six-1.16.0-12.fc39.noarch 5/15 Installing : python3-dateutil-1:2.8.2-11.fc40.noarch 6/15 Installing : python3-distro-1.9.0-1.fc40.noarch 7/15 Installing : dbus-libs-1:1.14.10-1.fc40.aarch64 8/15 Installing : python3-dbus-1.3.2-4.fc39.aarch64 9/15 Installing : python3-dnf-plugins-core-4.4.4-1.fc40.noarch 10/15 Upgrading : yum-4.18.2-1.fc40.noarch 11/15 Cleanup : yum-4.18.1-2.fc39.noarch 12/15 Running scriptlet: dnf-4.18.1-2.fc39.noarch 13/15 Cleanup : dnf-4.18.1-2.fc39.noarch 13/15 Running scriptlet: dnf-4.18.1-2.fc39.noarch 13/15 Cleanup : python3-dnf-4.18.1-2.fc39.noarch 14/15 Cleanup : dnf-data-4.18.1-2.fc39.noarch 15/15 Running scriptlet: dnf-data-4.18.1-2.fc39.noarch 15/15 Verifying : dbus-libs-1:1.14.10-1.fc40.aarch64 1/15 Verifying : python3-dateutil-1:2.8.2-11.fc40.noarch 2/15 Verifying : python3-dbus-1.3.2-4.fc39.aarch64 3/15 Verifying : python3-distro-1.9.0-1.fc40.noarch 4/15 Verifying : python3-dnf-plugins-core-4.4.4-1.fc40.noarch 5/15 Verifying : python3-six-1.16.0-12.fc39.noarch 6/15 Verifying : python3-systemd-235-5.fc39.aarch64 7/15 Verifying : dnf-4.18.2-1.fc40.noarch 8/15 Verifying : dnf-4.18.1-2.fc39.noarch 9/15 Verifying : dnf-data-4.18.2-1.fc40.noarch 10/15 Verifying : dnf-data-4.18.1-2.fc39.noarch 11/15 Verifying : python3-dnf-4.18.2-1.fc40.noarch 12/15 Verifying : python3-dnf-4.18.1-2.fc39.noarch 13/15 Verifying : yum-4.18.2-1.fc40.noarch 14/15 Verifying : yum-4.18.1-2.fc39.noarch 15/15 Upgraded: dnf-4.18.2-1.fc40.noarch dnf-data-4.18.2-1.fc40.noarch python3-dnf-4.18.2-1.fc40.noarch yum-4.18.2-1.fc40.noarch Installed: dbus-libs-1:1.14.10-1.fc40.aarch64 python3-dateutil-1:2.8.2-11.fc40.noarch python3-dbus-1.3.2-4.fc39.aarch64 python3-distro-1.9.0-1.fc40.noarch python3-dnf-plugins-core-4.4.4-1.fc40.noarch python3-six-1.16.0-12.fc39.noarch python3-systemd-235-5.fc39.aarch64 Complete! Finish(bootstrap): installing dnf tooling 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-39-aarch64-1706236529.351034/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 dnf detected and used (direct choice) INFO: Buildroot is handled by package management downloaded with a bootstrap image: rpm-4.19.0-1.fc39.aarch64 rpm-sequoia-1.5.0-1.fc39.aarch64 python3-dnf-4.18.2-1.fc40.noarch python3-dnf-plugins-core-4.4.4-1.fc40.noarch yum-4.18.2-1.fc40.noarch Start: installing minimal buildroot with dnf No matches found for the following disable plugin patterns: local, spacewalk, versionlock Copr repository 65 kB/s | 1.5 kB 00:00 Copr repository 33 MB/s | 2.1 MB 00:00 Additional repo http_kojipkgs_fedoraproject_org 164 kB/s | 3.8 kB 00:00 fedora 51 kB/s | 14 kB 00:00 updates 143 kB/s | 13 kB 00:00 Dependencies resolved. ========================================================================================================================================= Package Arch Version Repository Size ========================================================================================================================================= Installing group/module packages: bash aarch64 5.2.26-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.8 M bzip2 aarch64 1.0.8-16.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 52 k coreutils aarch64 9.4-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.2 M cpio aarch64 2.15-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 285 k diffutils aarch64 3.10-3.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 387 k fedora-release-common noarch 40-0.29 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 21 k findutils aarch64 1:4.9.0-6.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 485 k gawk aarch64 5.3.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.0 M glibc-minimal-langpack aarch64 2.38.9000-35.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 96 k grep aarch64 3.11-5.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 285 k gzip aarch64 1.12-6.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 158 k info aarch64 7.1-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 183 k patch aarch64 2.7.6-22.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 123 k redhat-rpm-config noarch 280-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 75 k rpm-build aarch64 4.19.1-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 72 k sed aarch64 4.8-14.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 295 k shadow-utils aarch64 2:4.14.0-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.2 M tar aarch64 2:1.35-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 845 k unzip aarch64 6.0-62.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 183 k util-linux aarch64 2.39.3-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.1 M which aarch64 2.21-40.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 42 k xz aarch64 5.4.5-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 531 k Installing dependencies: alternatives aarch64 1.26-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 39 k ansible-srpm-macros noarch 1-12.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 21 k audit-libs aarch64 4.0-5.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 121 k authselect aarch64 1.5.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 144 k authselect-libs aarch64 1.5.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 234 k basesystem noarch 11-18.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 7.2 k binutils aarch64 2.41-30.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 6.8 M binutils-gold aarch64 2.41-30.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 963 k bzip2-libs aarch64 1.0.8-16.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 43 k ca-certificates noarch 2023.2.62_v7.0.401-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 863 k coreutils-common aarch64 9.4-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.1 M cracklib aarch64 2.9.11-2.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 83 k crypto-policies noarch 20231204-1.git1e3a2e4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 69 k curl aarch64 8.5.0-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 369 k cyrus-sasl-lib aarch64 2.1.28-17.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 778 k debugedit aarch64 5.0-12.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 78 k dwz aarch64 0.15-3.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 136 k ed aarch64 1.20-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 81 k efi-srpm-macros noarch 5-9.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 22 k elfutils aarch64 0.190-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 546 k elfutils-debuginfod-client aarch64 0.190-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 37 k elfutils-default-yama-scope noarch 0.190-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 13 k elfutils-libelf aarch64 0.190-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 194 k elfutils-libs aarch64 0.190-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 259 k fedora-gpg-keys noarch 40-0.2 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 119 k fedora-release noarch 40-0.29 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 10 k fedora-release-identity-basic noarch 40-0.29 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 11 k fedora-repos noarch 40-0.2 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 9.3 k fedora-repos-rawhide noarch 40-0.2 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.9 k file aarch64 5.45-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 49 k file-libs aarch64 5.45-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 761 k filesystem aarch64 3.18-6.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.1 M fonts-srpm-macros noarch 1:2.0.5-12.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 26 k forge-srpm-macros noarch 0.2.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 18 k fpc-srpm-macros noarch 1.3-8.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 7.4 k gdb-minimal aarch64 14.1-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 3.9 M gdbm aarch64 1:1.23-4.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 148 k gdbm-libs aarch64 1:1.23-4.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 56 k ghc-srpm-macros noarch 1.6.1-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.1 k glibc aarch64 2.38.9000-35.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.8 M glibc-common aarch64 2.38.9000-35.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 372 k glibc-gconv-extra aarch64 2.38.9000-35.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.0 M gmp aarch64 1:6.2.1-5.fc39 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http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 83 k libgomp aarch64 14.0.1-0.2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 318 k libidn2 aarch64 2.3.4-3.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 111 k libmount aarch64 2.39.3-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 154 k libnghttp2 aarch64 1.59.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 76 k libnsl2 aarch64 2.0.0-6.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 30 k libpkgconf aarch64 1.9.5-2.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 38 k libpsl aarch64 0.21.5-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 64 k libpwquality aarch64 1.4.5-6.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 109 k libselinux aarch64 3.6-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 87 k libsemanage aarch64 3.6-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 114 k libsepol aarch64 3.6-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 324 k libsmartcols aarch64 2.39.3-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 66 k libssh aarch64 0.10.6-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 213 k libssh-config noarch 0.10.6-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 9.1 k libstdc++ aarch64 14.0.1-0.2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 812 k libtasn1 aarch64 4.19.0-3.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 73 k libtirpc aarch64 1.3.4-1.rc1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 95 k libunistring aarch64 1.1-5.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 540 k libutempter aarch64 1.2.1-10.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 27 k libuuid aarch64 2.39.3-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 28 k libverto aarch64 0.3.2-6.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 21 k libxcrypt aarch64 4.4.36-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 123 k libxml2 aarch64 2.12.4-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 682 k libzstd aarch64 1.5.5-4.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 280 k lua-libs aarch64 5.4.6-3.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 131 k lua-srpm-macros noarch 1-9.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.6 k lz4-libs aarch64 1.9.4-4.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 68 k mpfr aarch64 4.2.1-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 320 k ncurses-base noarch 6.4-9.20240113.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 63 k ncurses-libs aarch64 6.4-9.20240113.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 329 k ocaml-srpm-macros noarch 9-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 9.0 k openblas-srpm-macros noarch 2-14.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 7.5 k openldap aarch64 2.6.6-1.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 251 k openssl-libs aarch64 1:3.1.4-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.0 M p11-kit aarch64 0.25.3-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 481 k p11-kit-trust aarch64 0.25.3-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 141 k package-notes-srpm-macros noarch 0.5-9.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 11 k pam aarch64 1.6.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 525 k pam-libs aarch64 1.6.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 57 k pcre2 aarch64 10.42-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 219 k pcre2-syntax noarch 10.42-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 143 k perl-srpm-macros noarch 1-51.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.0 k pkgconf aarch64 1.9.5-2.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 42 k pkgconf-m4 noarch 1.9.5-2.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 14 k pkgconf-pkg-config aarch64 1.9.5-2.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 9.6 k popt aarch64 1.19-3.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 59 k publicsuffix-list-dafsa noarch 20240107-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 58 k pyproject-srpm-macros noarch 1.11.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 15 k python-srpm-macros noarch 3.12-7.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 24 k qt5-srpm-macros noarch 5.15.12-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.4 k qt6-srpm-macros noarch 6.6.1-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.8 k readline aarch64 8.2-7.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 213 k rpm aarch64 4.19.1-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 510 k rpm-build-libs aarch64 4.19.1-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 92 k rpm-libs aarch64 4.19.1-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 306 k rpm-sequoia aarch64 1.5.0-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 839 k rust-srpm-macros noarch 25.2-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 13 k setup noarch 2.14.5-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 148 k sqlite-libs aarch64 3.45.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 705 k systemd-libs aarch64 255.3-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 693 k util-linux-core aarch64 2.39.3-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 490 k xxhash-libs aarch64 0.8.2-1.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 35 k xz-libs aarch64 5.4.5-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 107 k zig-srpm-macros noarch 1-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.0 k zip aarch64 3.0-39.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 262 k zlib-ng-compat aarch64 2.1.6-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 66 k zstd aarch64 1.5.5-4.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 446 k Installing Groups: Buildsystem building group Transaction Summary ========================================================================================================================================= Install 152 Packages Total size: 52 M Installed size: 304 M Downloading Packages: [SKIPPED] alternatives-1.26-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] ansible-srpm-macros-1-12.fc40.noarch.rpm: Already downloaded [SKIPPED] audit-libs-4.0-5.fc40.aarch64.rpm: Already downloaded [SKIPPED] authselect-1.5.0-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] authselect-libs-1.5.0-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] basesystem-11-18.fc39.noarch.rpm: Already downloaded [SKIPPED] bash-5.2.26-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] binutils-2.41-30.fc40.aarch64.rpm: Already downloaded [SKIPPED] binutils-gold-2.41-30.fc40.aarch64.rpm: Already downloaded [SKIPPED] bzip2-1.0.8-16.fc39.aarch64.rpm: Already downloaded [SKIPPED] bzip2-libs-1.0.8-16.fc39.aarch64.rpm: Already downloaded [SKIPPED] ca-certificates-2023.2.62_v7.0.401-4.fc40.noarch.rpm: Already downloaded [SKIPPED] coreutils-9.4-3.fc40.aarch64.rpm: Already downloaded [SKIPPED] coreutils-common-9.4-3.fc40.aarch64.rpm: Already downloaded [SKIPPED] cpio-2.15-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] cracklib-2.9.11-2.fc39.aarch64.rpm: Already downloaded [SKIPPED] crypto-policies-20231204-1.git1e3a2e4.fc40.noarch.rpm: Already downloaded [SKIPPED] curl-8.5.0-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] cyrus-sasl-lib-2.1.28-17.fc40.aarch64.rpm: Already downloaded [SKIPPED] debugedit-5.0-12.fc40.aarch64.rpm: Already downloaded [SKIPPED] diffutils-3.10-3.fc39.aarch64.rpm: Already downloaded [SKIPPED] dwz-0.15-3.fc39.aarch64.rpm: Already downloaded [SKIPPED] ed-1.20-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] efi-srpm-macros-5-9.fc39.noarch.rpm: Already downloaded [SKIPPED] elfutils-0.190-4.fc40.aarch64.rpm: Already downloaded [SKIPPED] elfutils-debuginfod-client-0.190-4.fc40.aarch64.rpm: Already downloaded [SKIPPED] elfutils-default-yama-scope-0.190-4.fc40.noarch.rpm: Already downloaded [SKIPPED] elfutils-libelf-0.190-4.fc40.aarch64.rpm: Already downloaded [SKIPPED] elfutils-libs-0.190-4.fc40.aarch64.rpm: Already downloaded [SKIPPED] fedora-gpg-keys-40-0.2.noarch.rpm: Already downloaded [SKIPPED] fedora-release-40-0.29.noarch.rpm: Already downloaded [SKIPPED] fedora-release-common-40-0.29.noarch.rpm: Already downloaded [SKIPPED] fedora-release-identity-basic-40-0.29.noarch.rpm: Already downloaded [SKIPPED] fedora-repos-40-0.2.noarch.rpm: Already downloaded [SKIPPED] fedora-repos-rawhide-40-0.2.noarch.rpm: Already downloaded [SKIPPED] file-5.45-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] file-libs-5.45-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] filesystem-3.18-6.fc39.aarch64.rpm: Already downloaded [SKIPPED] findutils-4.9.0-6.fc40.aarch64.rpm: Already downloaded [SKIPPED] fonts-srpm-macros-2.0.5-12.fc39.noarch.rpm: Already downloaded [SKIPPED] forge-srpm-macros-0.2.0-1.fc40.noarch.rpm: Already downloaded [SKIPPED] fpc-srpm-macros-1.3-8.fc39.noarch.rpm: Already downloaded [SKIPPED] gawk-5.3.0-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] gdb-minimal-14.1-4.fc40.aarch64.rpm: Already downloaded [SKIPPED] gdbm-1.23-4.fc39.aarch64.rpm: Already downloaded [SKIPPED] gdbm-libs-1.23-4.fc39.aarch64.rpm: Already downloaded [SKIPPED] ghc-srpm-macros-1.6.1-3.fc40.noarch.rpm: Already downloaded [SKIPPED] glibc-2.38.9000-35.fc40.aarch64.rpm: Already downloaded [SKIPPED] glibc-common-2.38.9000-35.fc40.aarch64.rpm: Already downloaded [SKIPPED] glibc-gconv-extra-2.38.9000-35.fc40.aarch64.rpm: Already downloaded [SKIPPED] glibc-minimal-langpack-2.38.9000-35.fc40.aarch64.rpm: Already downloaded [SKIPPED] gmp-6.2.1-5.fc39.aarch64.rpm: Already downloaded [SKIPPED] gnat-srpm-macros-6-3.fc39.noarch.rpm: Already downloaded [SKIPPED] go-srpm-macros-3.3.1-1.fc40.noarch.rpm: Already downloaded [SKIPPED] grep-3.11-5.fc40.aarch64.rpm: Already downloaded [SKIPPED] gzip-1.12-6.fc39.aarch64.rpm: Already downloaded [SKIPPED] info-7.1-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] jansson-2.13.1-7.fc39.aarch64.rpm: Already downloaded [SKIPPED] kernel-srpm-macros-1.0-20.fc39.noarch.rpm: Already downloaded [SKIPPED] keyutils-libs-1.6.3-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] krb5-libs-1.21.2-3.fc40.aarch64.rpm: Already downloaded [SKIPPED] libacl-2.3.2-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] libarchive-3.7.2-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] libattr-2.5.2-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] libblkid-2.39.3-4.fc40.aarch64.rpm: Already downloaded [SKIPPED] libbrotli-1.1.0-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] libcap-2.69-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] libcap-ng-0.8.4-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] libcom_err-1.47.0-2.fc39.aarch64.rpm: Already downloaded [SKIPPED] libcurl-8.5.0-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] libeconf-0.5.2-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] libevent-2.1.12-9.fc39.aarch64.rpm: Already downloaded [SKIPPED] libfdisk-2.39.3-4.fc40.aarch64.rpm: Already downloaded [SKIPPED] libffi-3.4.4-5.fc40.aarch64.rpm: Already downloaded [SKIPPED] libgcc-14.0.1-0.2.fc40.aarch64.rpm: Already downloaded [SKIPPED] libgomp-14.0.1-0.2.fc40.aarch64.rpm: Already downloaded [SKIPPED] libidn2-2.3.4-3.fc39.aarch64.rpm: Already downloaded [SKIPPED] libmount-2.39.3-4.fc40.aarch64.rpm: Already downloaded [SKIPPED] libnghttp2-1.59.0-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] libnsl2-2.0.0-6.fc39.aarch64.rpm: Already downloaded [SKIPPED] libpkgconf-1.9.5-2.fc39.aarch64.rpm: Already downloaded [SKIPPED] libpsl-0.21.5-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] libpwquality-1.4.5-6.fc39.aarch64.rpm: Already downloaded [SKIPPED] libselinux-3.6-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] libsemanage-3.6-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] 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Running transaction test Transaction test succeeded. Running transaction Running scriptlet: filesystem-3.18-6.fc39.aarch64 1/1 Preparing : 1/1 Installing : libgcc-14.0.1-0.2.fc40.aarch64 1/152 Running scriptlet: libgcc-14.0.1-0.2.fc40.aarch64 1/152 Installing : crypto-policies-20231204-1.git1e3a2e4.fc40.noarc 2/152 Running scriptlet: crypto-policies-20231204-1.git1e3a2e4.fc40.noarc 2/152 Installing : fedora-release-identity-basic-40-0.29.noarch 3/152 Installing : fedora-repos-rawhide-40-0.2.noarch 4/152 Installing : fedora-gpg-keys-40-0.2.noarch 5/152 Installing : fedora-repos-40-0.2.noarch 6/152 Installing : fedora-release-common-40-0.29.noarch 7/152 Installing : fedora-release-40-0.29.noarch 8/152 Installing : setup-2.14.5-1.fc40.noarch 9/152 warning: /etc/hosts created as /etc/hosts.rpmnew Running scriptlet: setup-2.14.5-1.fc40.noarch 9/152 Installing : filesystem-3.18-6.fc39.aarch64 10/152 Installing : basesystem-11-18.fc39.noarch 11/152 Installing : rust-srpm-macros-25.2-2.fc40.noarch 12/152 Installing : 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redhat-rpm-config-280-1.fc40.noarch 147/152 Installing : rpm-build-4.19.1-2.fc40.aarch64 148/152 Installing : pyproject-srpm-macros-1.11.0-1.fc40.noarch 149/152 Installing : util-linux-2.39.3-4.fc40.aarch64 150/152 Installing : which-2.21-40.fc39.aarch64 151/152 Installing : info-7.1-1.fc40.aarch64 152/152 Running scriptlet: filesystem-3.18-6.fc39.aarch64 152/152 Running scriptlet: ca-certificates-2023.2.62_v7.0.401-4.fc40.noarch 152/152 Running scriptlet: authselect-libs-1.5.0-1.fc40.aarch64 152/152 Running scriptlet: rpm-4.19.1-2.fc40.aarch64 152/152 Running scriptlet: info-7.1-1.fc40.aarch64 152/152 Installed: alternatives-1.26-1.fc40.aarch64 ansible-srpm-macros-1-12.fc40.noarch audit-libs-4.0-5.fc40.aarch64 authselect-1.5.0-1.fc40.aarch64 authselect-libs-1.5.0-1.fc40.aarch64 basesystem-11-18.fc39.noarch bash-5.2.26-1.fc40.aarch64 binutils-2.41-30.fc40.aarch64 binutils-gold-2.41-30.fc40.aarch64 bzip2-1.0.8-16.fc39.aarch64 bzip2-libs-1.0.8-16.fc39.aarch64 ca-certificates-2023.2.62_v7.0.401-4.fc40.noarch coreutils-9.4-3.fc40.aarch64 coreutils-common-9.4-3.fc40.aarch64 cpio-2.15-1.fc40.aarch64 cracklib-2.9.11-2.fc39.aarch64 crypto-policies-20231204-1.git1e3a2e4.fc40.noarch curl-8.5.0-2.fc40.aarch64 cyrus-sasl-lib-2.1.28-17.fc40.aarch64 debugedit-5.0-12.fc40.aarch64 diffutils-3.10-3.fc39.aarch64 dwz-0.15-3.fc39.aarch64 ed-1.20-1.fc40.aarch64 efi-srpm-macros-5-9.fc39.noarch elfutils-0.190-4.fc40.aarch64 elfutils-debuginfod-client-0.190-4.fc40.aarch64 elfutils-default-yama-scope-0.190-4.fc40.noarch elfutils-libelf-0.190-4.fc40.aarch64 elfutils-libs-0.190-4.fc40.aarch64 fedora-gpg-keys-40-0.2.noarch fedora-release-40-0.29.noarch fedora-release-common-40-0.29.noarch fedora-release-identity-basic-40-0.29.noarch fedora-repos-40-0.2.noarch fedora-repos-rawhide-40-0.2.noarch file-5.45-1.fc40.aarch64 file-libs-5.45-1.fc40.aarch64 filesystem-3.18-6.fc39.aarch64 findutils-1:4.9.0-6.fc40.aarch64 fonts-srpm-macros-1:2.0.5-12.fc39.noarch forge-srpm-macros-0.2.0-1.fc40.noarch fpc-srpm-macros-1.3-8.fc39.noarch gawk-5.3.0-1.fc40.aarch64 gdb-minimal-14.1-4.fc40.aarch64 gdbm-1:1.23-4.fc39.aarch64 gdbm-libs-1:1.23-4.fc39.aarch64 ghc-srpm-macros-1.6.1-3.fc40.noarch glibc-2.38.9000-35.fc40.aarch64 glibc-common-2.38.9000-35.fc40.aarch64 glibc-gconv-extra-2.38.9000-35.fc40.aarch64 glibc-minimal-langpack-2.38.9000-35.fc40.aarch64 gmp-1:6.2.1-5.fc39.aarch64 gnat-srpm-macros-6-3.fc39.noarch go-srpm-macros-3.3.1-1.fc40.noarch grep-3.11-5.fc40.aarch64 gzip-1.12-6.fc39.aarch64 info-7.1-1.fc40.aarch64 jansson-2.13.1-7.fc39.aarch64 kernel-srpm-macros-1.0-20.fc39.noarch keyutils-libs-1.6.3-1.fc40.aarch64 krb5-libs-1.21.2-3.fc40.aarch64 libacl-2.3.2-1.fc40.aarch64 libarchive-3.7.2-1.fc40.aarch64 libattr-2.5.2-1.fc40.aarch64 libblkid-2.39.3-4.fc40.aarch64 libbrotli-1.1.0-1.fc40.aarch64 libcap-2.69-1.fc40.aarch64 libcap-ng-0.8.4-2.fc40.aarch64 libcom_err-1.47.0-2.fc39.aarch64 libcurl-8.5.0-2.fc40.aarch64 libeconf-0.5.2-1.fc40.aarch64 libevent-2.1.12-9.fc39.aarch64 libfdisk-2.39.3-4.fc40.aarch64 libffi-3.4.4-5.fc40.aarch64 libgcc-14.0.1-0.2.fc40.aarch64 libgomp-14.0.1-0.2.fc40.aarch64 libidn2-2.3.4-3.fc39.aarch64 libmount-2.39.3-4.fc40.aarch64 libnghttp2-1.59.0-1.fc40.aarch64 libnsl2-2.0.0-6.fc39.aarch64 libpkgconf-1.9.5-2.fc39.aarch64 libpsl-0.21.5-1.fc40.aarch64 libpwquality-1.4.5-6.fc39.aarch64 libselinux-3.6-2.fc40.aarch64 libsemanage-3.6-1.fc40.aarch64 libsepol-3.6-1.fc40.aarch64 libsmartcols-2.39.3-4.fc40.aarch64 libssh-0.10.6-2.fc40.aarch64 libssh-config-0.10.6-2.fc40.noarch libstdc++-14.0.1-0.2.fc40.aarch64 libtasn1-4.19.0-3.fc39.aarch64 libtirpc-1.3.4-1.rc1.fc40.aarch64 libunistring-1.1-5.fc40.aarch64 libutempter-1.2.1-10.fc39.aarch64 libuuid-2.39.3-4.fc40.aarch64 libverto-0.3.2-6.fc39.aarch64 libxcrypt-4.4.36-4.fc40.aarch64 libxml2-2.12.4-1.fc40.aarch64 libzstd-1.5.5-4.fc39.aarch64 lua-libs-5.4.6-3.fc39.aarch64 lua-srpm-macros-1-9.fc39.noarch lz4-libs-1.9.4-4.fc39.aarch64 mpfr-4.2.1-1.fc40.aarch64 ncurses-base-6.4-9.20240113.fc40.noarch ncurses-libs-6.4-9.20240113.fc40.aarch64 ocaml-srpm-macros-9-1.fc40.noarch openblas-srpm-macros-2-14.fc39.noarch openldap-2.6.6-1.fc39.aarch64 openssl-libs-1:3.1.4-1.fc40.aarch64 p11-kit-0.25.3-1.fc40.aarch64 p11-kit-trust-0.25.3-1.fc40.aarch64 package-notes-srpm-macros-0.5-9.fc39.noarch pam-1.6.0-1.fc40.aarch64 pam-libs-1.6.0-1.fc40.aarch64 patch-2.7.6-22.fc39.aarch64 pcre2-10.42-2.fc40.aarch64 pcre2-syntax-10.42-2.fc40.noarch perl-srpm-macros-1-51.fc39.noarch pkgconf-1.9.5-2.fc39.aarch64 pkgconf-m4-1.9.5-2.fc39.noarch pkgconf-pkg-config-1.9.5-2.fc39.aarch64 popt-1.19-3.fc39.aarch64 publicsuffix-list-dafsa-20240107-1.fc40.noarch pyproject-srpm-macros-1.11.0-1.fc40.noarch python-srpm-macros-3.12-7.fc40.noarch qt5-srpm-macros-5.15.12-1.fc40.noarch qt6-srpm-macros-6.6.1-3.fc40.noarch readline-8.2-7.fc40.aarch64 redhat-rpm-config-280-1.fc40.noarch rpm-4.19.1-2.fc40.aarch64 rpm-build-4.19.1-2.fc40.aarch64 rpm-build-libs-4.19.1-2.fc40.aarch64 rpm-libs-4.19.1-2.fc40.aarch64 rpm-sequoia-1.5.0-2.fc40.aarch64 rust-srpm-macros-25.2-2.fc40.noarch sed-4.8-14.fc39.aarch64 setup-2.14.5-1.fc40.noarch shadow-utils-2:4.14.0-2.fc40.aarch64 sqlite-libs-3.45.0-1.fc40.aarch64 systemd-libs-255.3-1.fc40.aarch64 tar-2:1.35-2.fc40.aarch64 unzip-6.0-62.fc39.aarch64 util-linux-2.39.3-4.fc40.aarch64 util-linux-core-2.39.3-4.fc40.aarch64 which-2.21-40.fc39.aarch64 xxhash-libs-0.8.2-1.fc39.aarch64 xz-5.4.5-1.fc40.aarch64 xz-libs-5.4.5-1.fc40.aarch64 zig-srpm-macros-1-1.fc40.noarch zip-3.0-39.fc40.aarch64 zlib-ng-compat-2.1.6-1.fc40.aarch64 zstd-1.5.5-4.fc39.aarch64 Complete! Finish: installing minimal buildroot with dnf Start: creating root cache Finish: creating root cache Finish: chroot init INFO: Installed packages: INFO: alternatives-1.26-1.fc40.aarch64 ansible-srpm-macros-1-12.fc40.noarch audit-libs-4.0-5.fc40.aarch64 authselect-1.5.0-1.fc40.aarch64 authselect-libs-1.5.0-1.fc40.aarch64 basesystem-11-18.fc39.noarch bash-5.2.26-1.fc40.aarch64 binutils-2.41-30.fc40.aarch64 binutils-gold-2.41-30.fc40.aarch64 bzip2-1.0.8-16.fc39.aarch64 bzip2-libs-1.0.8-16.fc39.aarch64 ca-certificates-2023.2.62_v7.0.401-4.fc40.noarch coreutils-9.4-3.fc40.aarch64 coreutils-common-9.4-3.fc40.aarch64 cpio-2.15-1.fc40.aarch64 cracklib-2.9.11-2.fc39.aarch64 crypto-policies-20231204-1.git1e3a2e4.fc40.noarch curl-8.5.0-2.fc40.aarch64 cyrus-sasl-lib-2.1.28-17.fc40.aarch64 debugedit-5.0-12.fc40.aarch64 diffutils-3.10-3.fc39.aarch64 dwz-0.15-3.fc39.aarch64 ed-1.20-1.fc40.aarch64 efi-srpm-macros-5-9.fc39.noarch elfutils-0.190-4.fc40.aarch64 elfutils-debuginfod-client-0.190-4.fc40.aarch64 elfutils-default-yama-scope-0.190-4.fc40.noarch elfutils-libelf-0.190-4.fc40.aarch64 elfutils-libs-0.190-4.fc40.aarch64 fedora-gpg-keys-40-0.2.noarch fedora-release-40-0.29.noarch fedora-release-common-40-0.29.noarch fedora-release-identity-basic-40-0.29.noarch fedora-repos-40-0.2.noarch fedora-repos-rawhide-40-0.2.noarch file-5.45-1.fc40.aarch64 file-libs-5.45-1.fc40.aarch64 filesystem-3.18-6.fc39.aarch64 findutils-4.9.0-6.fc40.aarch64 fonts-srpm-macros-2.0.5-12.fc39.noarch forge-srpm-macros-0.2.0-1.fc40.noarch fpc-srpm-macros-1.3-8.fc39.noarch gawk-5.3.0-1.fc40.aarch64 gdb-minimal-14.1-4.fc40.aarch64 gdbm-1.23-4.fc39.aarch64 gdbm-libs-1.23-4.fc39.aarch64 ghc-srpm-macros-1.6.1-3.fc40.noarch glibc-2.38.9000-35.fc40.aarch64 glibc-common-2.38.9000-35.fc40.aarch64 glibc-gconv-extra-2.38.9000-35.fc40.aarch64 glibc-minimal-langpack-2.38.9000-35.fc40.aarch64 gmp-6.2.1-5.fc39.aarch64 gnat-srpm-macros-6-3.fc39.noarch go-srpm-macros-3.3.1-1.fc40.noarch grep-3.11-5.fc40.aarch64 gzip-1.12-6.fc39.aarch64 info-7.1-1.fc40.aarch64 jansson-2.13.1-7.fc39.aarch64 kernel-srpm-macros-1.0-20.fc39.noarch keyutils-libs-1.6.3-1.fc40.aarch64 krb5-libs-1.21.2-3.fc40.aarch64 libacl-2.3.2-1.fc40.aarch64 libarchive-3.7.2-1.fc40.aarch64 libattr-2.5.2-1.fc40.aarch64 libblkid-2.39.3-4.fc40.aarch64 libbrotli-1.1.0-1.fc40.aarch64 libcap-2.69-1.fc40.aarch64 libcap-ng-0.8.4-2.fc40.aarch64 libcom_err-1.47.0-2.fc39.aarch64 libcurl-8.5.0-2.fc40.aarch64 libeconf-0.5.2-1.fc40.aarch64 libevent-2.1.12-9.fc39.aarch64 libfdisk-2.39.3-4.fc40.aarch64 libffi-3.4.4-5.fc40.aarch64 libgcc-14.0.1-0.2.fc40.aarch64 libgomp-14.0.1-0.2.fc40.aarch64 libidn2-2.3.4-3.fc39.aarch64 libmount-2.39.3-4.fc40.aarch64 libnghttp2-1.59.0-1.fc40.aarch64 libnsl2-2.0.0-6.fc39.aarch64 libpkgconf-1.9.5-2.fc39.aarch64 libpsl-0.21.5-1.fc40.aarch64 libpwquality-1.4.5-6.fc39.aarch64 libselinux-3.6-2.fc40.aarch64 libsemanage-3.6-1.fc40.aarch64 libsepol-3.6-1.fc40.aarch64 libsmartcols-2.39.3-4.fc40.aarch64 libssh-0.10.6-2.fc40.aarch64 libssh-config-0.10.6-2.fc40.noarch libstdc++-14.0.1-0.2.fc40.aarch64 libtasn1-4.19.0-3.fc39.aarch64 libtirpc-1.3.4-1.rc1.fc40.aarch64 libunistring-1.1-5.fc40.aarch64 libutempter-1.2.1-10.fc39.aarch64 libuuid-2.39.3-4.fc40.aarch64 libverto-0.3.2-6.fc39.aarch64 libxcrypt-4.4.36-4.fc40.aarch64 libxml2-2.12.4-1.fc40.aarch64 libzstd-1.5.5-4.fc39.aarch64 lua-libs-5.4.6-3.fc39.aarch64 lua-srpm-macros-1-9.fc39.noarch lz4-libs-1.9.4-4.fc39.aarch64 mpfr-4.2.1-1.fc40.aarch64 ncurses-base-6.4-9.20240113.fc40.noarch ncurses-libs-6.4-9.20240113.fc40.aarch64 ocaml-srpm-macros-9-1.fc40.noarch openblas-srpm-macros-2-14.fc39.noarch openldap-2.6.6-1.fc39.aarch64 openssl-libs-3.1.4-1.fc40.aarch64 p11-kit-0.25.3-1.fc40.aarch64 p11-kit-trust-0.25.3-1.fc40.aarch64 package-notes-srpm-macros-0.5-9.fc39.noarch pam-1.6.0-1.fc40.aarch64 pam-libs-1.6.0-1.fc40.aarch64 patch-2.7.6-22.fc39.aarch64 pcre2-10.42-2.fc40.aarch64 pcre2-syntax-10.42-2.fc40.noarch perl-srpm-macros-1-51.fc39.noarch pkgconf-1.9.5-2.fc39.aarch64 pkgconf-m4-1.9.5-2.fc39.noarch pkgconf-pkg-config-1.9.5-2.fc39.aarch64 popt-1.19-3.fc39.aarch64 publicsuffix-list-dafsa-20240107-1.fc40.noarch pyproject-srpm-macros-1.11.0-1.fc40.noarch python-srpm-macros-3.12-7.fc40.noarch qt5-srpm-macros-5.15.12-1.fc40.noarch qt6-srpm-macros-6.6.1-3.fc40.noarch readline-8.2-7.fc40.aarch64 redhat-rpm-config-280-1.fc40.noarch rpm-4.19.1-2.fc40.aarch64 rpm-build-4.19.1-2.fc40.aarch64 rpm-build-libs-4.19.1-2.fc40.aarch64 rpm-libs-4.19.1-2.fc40.aarch64 rpm-sequoia-1.5.0-2.fc40.aarch64 rust-srpm-macros-25.2-2.fc40.noarch sed-4.8-14.fc39.aarch64 setup-2.14.5-1.fc40.noarch shadow-utils-4.14.0-2.fc40.aarch64 sqlite-libs-3.45.0-1.fc40.aarch64 systemd-libs-255.3-1.fc40.aarch64 tar-1.35-2.fc40.aarch64 unzip-6.0-62.fc39.aarch64 util-linux-2.39.3-4.fc40.aarch64 util-linux-core-2.39.3-4.fc40.aarch64 which-2.21-40.fc39.aarch64 xxhash-libs-0.8.2-1.fc39.aarch64 xz-5.4.5-1.fc40.aarch64 xz-libs-5.4.5-1.fc40.aarch64 zig-srpm-macros-1-1.fc40.noarch zip-3.0-39.fc40.aarch64 zlib-ng-compat-2.1.6-1.fc40.aarch64 zstd-1.5.5-4.fc39.aarch64 Start: buildsrpm Start: rpmbuild -bs Building target platforms: aarch64 Building for target aarch64 setting SOURCE_DATE_EPOCH=1706227200 Wrote: /builddir/build/SRPMS/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm Finish: rpmbuild -bs INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-39-aarch64-1706236529.351034/root/var/log/dnf.rpm.log /var/lib/mock/fedora-39-aarch64-1706236529.351034/root/var/log/dnf.librepo.log /var/lib/mock/fedora-39-aarch64-1706236529.351034/root/var/log/dnf.log Finish: buildsrpm INFO: Done(/var/lib/copr-rpmbuild/workspace/workdir-zb8xtlqa/python-cclib/python-cclib.spec) Config(child) 1 minutes 3 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-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm) Config(fedora-39-aarch64) Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-39-aarch64-bootstrap-1706236529.351034/root. INFO: reusing tmpfs at /var/lib/mock/fedora-39-aarch64-bootstrap-1706236529.351034/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-39-aarch64-1706236529.351034/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-4.19.0-1.fc39.aarch64 rpm-sequoia-1.5.0-1.fc39.aarch64 python3-dnf-4.18.2-1.fc40.noarch python3-dnf-plugins-core-4.4.4-1.fc40.noarch yum-4.18.2-1.fc40.noarch Finish: chroot init Start: build phase for python-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm Start: build setup for python-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm Building target platforms: aarch64 Building for target aarch64 setting SOURCE_DATE_EPOCH=1706227200 Wrote: /builddir/build/SRPMS/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm No matches found for the following disable plugin patterns: local, spacewalk, versionlock Copr repository 49 kB/s | 1.5 kB 00:00 Additional repo http_kojipkgs_fedoraproject_org 156 kB/s | 3.8 kB 00:00 fedora 452 kB/s | 14 kB 00:00 updates 131 kB/s | 13 kB 00:00 Dependencies resolved. =========================================================================================================================== Package Arch Version Repository Size =========================================================================================================================== Installing: python3-biopython aarch64 1.83-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 9.0 M python3-devel aarch64 3.12.1-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 274 k python3-numpy aarch64 1:1.26.2-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 6.4 M python3-packaging noarch 23.2-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 115 k python3-periodictable noarch 1.6.1-6.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 574 k python3-scipy aarch64 1.11.3-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 15 M python3-setuptools noarch 68.2.2-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.4 M python3-six noarch 1.16.0-12.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k Installing dependencies: expat aarch64 2.5.0-3.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 108 k flex aarch64 2.6.4-14.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 298 k flexiblas aarch64 3.4.1-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 25 k flexiblas-netlib aarch64 3.4.1-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.7 M flexiblas-openblas-openmp aarch64 3.4.1-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 17 k glib2 aarch64 2.79.0-6.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 3.0 M gnutls aarch64 3.8.3-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.0 M libb2 aarch64 0.98.1-9.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 24 k libgfortran aarch64 14.0.1-0.2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 437 k m4 aarch64 1.4.19-7.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 292 k mpdecimal aarch64 2.5.1-7.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 90 k nettle aarch64 3.9.1-2.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 434 k openblas aarch64 0.3.26-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 38 k openblas-openmp aarch64 0.3.26-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 3.7 M pyproject-rpm-macros noarch 1.11.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 42 k python-pip-wheel noarch 23.3.1-5.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.5 M python-rpm-macros noarch 3.12-7.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 18 k python3 aarch64 3.12.1-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 27 k python3-appdirs noarch 1.4.4-11.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 23 k python3-charset-normalizer noarch 3.3.2-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 99 k python3-idna noarch 3.6-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 101 k python3-libs aarch64 3.12.1-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.8 M python3-numpy-f2py aarch64 1:1.26.2-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 469 k python3-pooch noarch 1.5.2-12.fc39 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 113 k python3-pyparsing noarch 3.1.1-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 261 k python3-requests noarch 2.31.0-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 141 k python3-rpm-generators noarch 14-8.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 30 k python3-rpm-macros noarch 3.12-7.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 13 k python3-urllib3 noarch 1.26.18-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 254 k tzdata noarch 2023d-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 434 k wise2 aarch64 2.4.1-23.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.4 M Transaction Summary =========================================================================================================================== Install 39 Packages Total size: 59 M Total download size: 12 M Installed size: 283 M Downloading Packages: [SKIPPED] expat-2.5.0-3.fc39.aarch64.rpm: Already downloaded [SKIPPED] flexiblas-3.4.1-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] flexiblas-netlib-3.4.1-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] flexiblas-openblas-openmp-3.4.1-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] glib2-2.79.0-6.fc40.aarch64.rpm: Already downloaded [SKIPPED] gnutls-3.8.3-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] libb2-0.98.1-9.fc39.aarch64.rpm: Already downloaded [SKIPPED] libgfortran-14.0.1-0.2.fc40.aarch64.rpm: Already downloaded [SKIPPED] mpdecimal-2.5.1-7.fc39.aarch64.rpm: Already downloaded [SKIPPED] nettle-3.9.1-2.fc39.aarch64.rpm: Already downloaded [SKIPPED] openblas-0.3.26-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] openblas-openmp-0.3.26-1.fc40.aarch64.rpm: Already downloaded [SKIPPED] pyproject-rpm-macros-1.11.0-1.fc40.noarch.rpm: Already downloaded [SKIPPED] python-pip-wheel-23.3.1-5.fc40.noarch.rpm: Already downloaded [SKIPPED] python-rpm-macros-3.12-7.fc40.noarch.rpm: Already downloaded [SKIPPED] python3-3.12.1-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] python3-appdirs-1.4.4-11.fc39.noarch.rpm: Already downloaded [SKIPPED] python3-charset-normalizer-3.3.2-1.fc40.noarch.rpm: Already downloaded [SKIPPED] python3-devel-3.12.1-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] python3-idna-3.6-1.fc40.noarch.rpm: Already downloaded [SKIPPED] python3-libs-3.12.1-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] python3-numpy-1.26.2-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] python3-numpy-f2py-1.26.2-2.fc40.aarch64.rpm: Already downloaded [SKIPPED] python3-packaging-23.2-2.fc40.noarch.rpm: Already downloaded [SKIPPED] python3-pooch-1.5.2-12.fc39.noarch.rpm: Already downloaded [SKIPPED] python3-requests-2.31.0-1.fc40.noarch.rpm: Already downloaded [SKIPPED] python3-rpm-generators-14-8.fc40.noarch.rpm: Already downloaded [SKIPPED] python3-rpm-macros-3.12-7.fc40.noarch.rpm: Already downloaded [SKIPPED] python3-scipy-1.11.3-3.fc40.aarch64.rpm: Already downloaded [SKIPPED] python3-setuptools-68.2.2-1.fc40.noarch.rpm: Already downloaded [SKIPPED] python3-six-1.16.0-12.fc39.noarch.rpm: Already downloaded [SKIPPED] python3-urllib3-1.26.18-1.fc40.noarch.rpm: Already downloaded [SKIPPED] tzdata-2023d-2.fc40.noarch.rpm: Already downloaded (34/39): m4-1.4.19-7.fc40.aarch64.rpm 7.2 MB/s | 292 kB 00:00 (35/39): flex-2.6.4-14.fc40.aarch64.rpm 6.8 MB/s | 298 kB 00:00 (36/39): python3-pyparsing-3.1.1-1.fc40.noarch. 35 MB/s | 261 kB 00:00 (37/39): python3-periodictable-1.6.1-6.fc39.noa 48 MB/s | 574 kB 00:00 (38/39): wise2-2.4.1-23.fc40.aarch64.rpm 104 MB/s | 1.4 MB 00:00 (39/39): python3-biopython-1.83-1.fc40.aarch64. 67 MB/s | 9.0 MB 00:00 -------------------------------------------------------------------------------- Total 64 MB/s | 12 MB 00:00 Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Preparing : 1/1 Installing : python-rpm-macros-3.12-7.fc40.noarch 1/39 Installing : libgfortran-14.0.1-0.2.fc40.aarch64 2/39 Installing : python3-rpm-macros-3.12-7.fc40.noarch 3/39 Installing : pyproject-rpm-macros-1.11.0-1.fc40.noarch 4/39 Installing : tzdata-2023d-2.fc40.noarch 5/39 Installing : python-pip-wheel-23.3.1-5.fc40.noarch 6/39 Installing : openblas-0.3.26-1.fc40.aarch64 7/39 Installing : openblas-openmp-0.3.26-1.fc40.aarch64 8/39 Installing : flexiblas-netlib-3.4.1-1.fc40.aarch64 9/39 Installing : flexiblas-openblas-openmp-3.4.1-1.fc40.aarch64 10/39 Installing : flexiblas-3.4.1-1.fc40.aarch64 11/39 Installing : nettle-3.9.1-2.fc39.aarch64 12/39 Installing : gnutls-3.8.3-2.fc40.aarch64 13/39 Installing : glib2-2.79.0-6.fc40.aarch64 14/39 Installing : wise2-2.4.1-23.fc40.aarch64 15/39 Installing : mpdecimal-2.5.1-7.fc39.aarch64 16/39 Installing : m4-1.4.19-7.fc40.aarch64 17/39 Installing : flex-2.6.4-14.fc40.aarch64 18/39 Installing : libb2-0.98.1-9.fc39.aarch64 19/39 Installing : expat-2.5.0-3.fc39.aarch64 20/39 Installing : python3-3.12.1-2.fc40.aarch64 21/39 Installing : python3-libs-3.12.1-2.fc40.aarch64 22/39 Installing : python3-numpy-1:1.26.2-2.fc40.aarch64 23/39 Installing : python3-idna-3.6-1.fc40.noarch 24/39 Installing : python3-packaging-23.2-2.fc40.noarch 25/39 Installing : python3-rpm-generators-14-8.fc40.noarch 26/39 Installing : python3-devel-3.12.1-2.fc40.aarch64 27/39 Installing : python3-numpy-f2py-1:1.26.2-2.fc40.aarch64 28/39 Installing : python3-urllib3-1.26.18-1.fc40.noarch 29/39 Installing : python3-appdirs-1.4.4-11.fc39.noarch 30/39 Installing : python3-charset-normalizer-3.3.2-1.fc40.noarch 31/39 Installing : python3-requests-2.31.0-1.fc40.noarch 32/39 Installing : python3-pooch-1.5.2-12.fc39.noarch 33/39 Installing : python3-pyparsing-3.1.1-1.fc40.noarch 34/39 Installing : python3-periodictable-1.6.1-6.fc39.noarch 35/39 Installing : python3-scipy-1.11.3-3.fc40.aarch64 36/39 Installing : python3-biopython-1.83-1.fc40.aarch64 37/39 Installing : python3-setuptools-68.2.2-1.fc40.noarch 38/39 Installing : python3-six-1.16.0-12.fc39.noarch 39/39 Running scriptlet: python3-six-1.16.0-12.fc39.noarch 39/39 Installed: expat-2.5.0-3.fc39.aarch64 flex-2.6.4-14.fc40.aarch64 flexiblas-3.4.1-1.fc40.aarch64 flexiblas-netlib-3.4.1-1.fc40.aarch64 flexiblas-openblas-openmp-3.4.1-1.fc40.aarch64 glib2-2.79.0-6.fc40.aarch64 gnutls-3.8.3-2.fc40.aarch64 libb2-0.98.1-9.fc39.aarch64 libgfortran-14.0.1-0.2.fc40.aarch64 m4-1.4.19-7.fc40.aarch64 mpdecimal-2.5.1-7.fc39.aarch64 nettle-3.9.1-2.fc39.aarch64 openblas-0.3.26-1.fc40.aarch64 openblas-openmp-0.3.26-1.fc40.aarch64 pyproject-rpm-macros-1.11.0-1.fc40.noarch python-pip-wheel-23.3.1-5.fc40.noarch python-rpm-macros-3.12-7.fc40.noarch python3-3.12.1-2.fc40.aarch64 python3-appdirs-1.4.4-11.fc39.noarch python3-biopython-1.83-1.fc40.aarch64 python3-charset-normalizer-3.3.2-1.fc40.noarch python3-devel-3.12.1-2.fc40.aarch64 python3-idna-3.6-1.fc40.noarch python3-libs-3.12.1-2.fc40.aarch64 python3-numpy-1:1.26.2-2.fc40.aarch64 python3-numpy-f2py-1:1.26.2-2.fc40.aarch64 python3-packaging-23.2-2.fc40.noarch python3-periodictable-1.6.1-6.fc39.noarch python3-pooch-1.5.2-12.fc39.noarch python3-pyparsing-3.1.1-1.fc40.noarch python3-requests-2.31.0-1.fc40.noarch python3-rpm-generators-14-8.fc40.noarch python3-rpm-macros-3.12-7.fc40.noarch python3-scipy-1.11.3-3.fc40.aarch64 python3-setuptools-68.2.2-1.fc40.noarch python3-six-1.16.0-12.fc39.noarch python3-urllib3-1.26.18-1.fc40.noarch tzdata-2023d-2.fc40.noarch wise2-2.4.1-23.fc40.aarch64 Complete! Finish: build setup for python-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm Start: rpmbuild python-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm Building target platforms: aarch64 Building for target aarch64 setting SOURCE_DATE_EPOCH=1706227200 Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.J8mCG5 + umask 022 + cd /builddir/build/BUILD + cd /builddir/build/BUILD + rm -rf cclib-8e6892a562b7916a465a808e2fce43ca7688592b + /usr/lib/rpm/rpmuncompress -x /builddir/build/SOURCES/cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz + STATUS=0 + '[' 0 -ne 0 ']' + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + rm -rf /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b-SPECPARTS + /usr/bin/mkdir -p /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b-SPECPARTS + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w . + rm -rf cclib.egg-info + RPM_EC=0 ++ jobs -p + exit 0 Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.t10192 + umask 022 + cd /builddir/build/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=-Wl,-z,relro -Clink-arg=-Wl,-z,now -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -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 cclib-8e6892a562b7916a465a808e2fce43ca7688592b + 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 ' + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -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 ' + /usr/bin/python3 setup.py build '--executable=/usr/bin/python3 -sP' running build running build_py creating build creating build/lib creating build/lib/cclib copying cclib/__init__.py -> build/lib/cclib creating build/lib/cclib/scripts copying cclib/scripts/cda.py -> build/lib/cclib/scripts copying cclib/scripts/ccwrite.py -> build/lib/cclib/scripts copying cclib/scripts/ccget.py -> build/lib/cclib/scripts copying cclib/scripts/ccframe.py -> build/lib/cclib/scripts copying cclib/scripts/__init__.py -> build/lib/cclib/scripts creating build/lib/cclib/progress copying cclib/progress/textprogress.py -> build/lib/cclib/progress copying cclib/progress/qt4progress.py -> build/lib/cclib/progress copying cclib/progress/__init__.py -> build/lib/cclib/progress creating build/lib/cclib/parser copying cclib/parser/utils.py -> build/lib/cclib/parser copying cclib/parser/turbomoleparser.py -> build/lib/cclib/parser copying cclib/parser/qchemparser.py -> build/lib/cclib/parser copying cclib/parser/psi4parser.py -> build/lib/cclib/parser copying cclib/parser/psi3parser.py -> build/lib/cclib/parser copying cclib/parser/orcaparser.py -> build/lib/cclib/parser copying cclib/parser/nwchemparser.py -> build/lib/cclib/parser copying cclib/parser/mopacparser.py -> build/lib/cclib/parser copying cclib/parser/molproparser.py -> build/lib/cclib/parser copying cclib/parser/molcasparser.py -> build/lib/cclib/parser copying cclib/parser/logfileparser.py -> build/lib/cclib/parser copying cclib/parser/jaguarparser.py -> build/lib/cclib/parser copying cclib/parser/gaussianparser.py -> build/lib/cclib/parser copying cclib/parser/gamessukparser.py -> build/lib/cclib/parser copying cclib/parser/gamessparser.py -> build/lib/cclib/parser copying cclib/parser/fchkparser.py -> build/lib/cclib/parser copying cclib/parser/data.py -> build/lib/cclib/parser copying cclib/parser/daltonparser.py -> build/lib/cclib/parser copying cclib/parser/adfparser.py -> build/lib/cclib/parser copying cclib/parser/__init__.py -> build/lib/cclib/parser creating build/lib/cclib/method copying cclib/method/volume.py -> build/lib/cclib/method copying cclib/method/stockholder.py -> build/lib/cclib/method copying cclib/method/population.py -> build/lib/cclib/method copying cclib/method/orbitals.py -> build/lib/cclib/method copying cclib/method/opa.py -> build/lib/cclib/method copying cclib/method/nuclear.py -> build/lib/cclib/method copying cclib/method/mpa.py -> build/lib/cclib/method copying cclib/method/moments.py -> build/lib/cclib/method copying cclib/method/mbo.py -> build/lib/cclib/method copying cclib/method/lpa.py -> build/lib/cclib/method copying cclib/method/hirshfeld.py -> build/lib/cclib/method copying cclib/method/fragments.py -> build/lib/cclib/method copying cclib/method/electrons.py -> build/lib/cclib/method copying cclib/method/density.py -> build/lib/cclib/method copying cclib/method/ddec.py -> build/lib/cclib/method copying cclib/method/cspa.py -> build/lib/cclib/method copying cclib/method/cda.py -> build/lib/cclib/method copying cclib/method/calculationmethod.py -> build/lib/cclib/method copying cclib/method/bickelhaupt.py -> build/lib/cclib/method copying cclib/method/bader.py -> build/lib/cclib/method copying cclib/method/__init__.py -> build/lib/cclib/method creating build/lib/cclib/io copying cclib/io/xyzwriter.py -> build/lib/cclib/io copying cclib/io/xyzreader.py -> build/lib/cclib/io copying cclib/io/wfxwriter.py -> build/lib/cclib/io copying cclib/io/moldenwriter.py -> build/lib/cclib/io copying cclib/io/filewriter.py -> build/lib/cclib/io copying cclib/io/filereader.py -> build/lib/cclib/io copying cclib/io/cmlwriter.py -> build/lib/cclib/io copying cclib/io/cjsonwriter.py -> build/lib/cclib/io copying cclib/io/cjsonreader.py -> build/lib/cclib/io copying cclib/io/ccio.py -> build/lib/cclib/io copying cclib/io/__init__.py -> build/lib/cclib/io creating build/lib/cclib/bridge copying cclib/bridge/cclib2pyscf.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2pyquante.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2psi4.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2openbabel.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2horton.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2biopython.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2ase.py -> build/lib/cclib/bridge copying cclib/bridge/__init__.py -> build/lib/cclib/bridge + RPM_EC=0 ++ jobs -p + exit 0 Executing(%install): /bin/sh -e /var/tmp/rpm-tmp.AloSre + umask 022 + cd /builddir/build/BUILD + '[' /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64 '!=' / ']' + rm -rf /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64 ++ dirname /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64 + mkdir -p /builddir/build/BUILDROOT + mkdir /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64 + 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=-Wl,-z,relro -Clink-arg=-Wl,-z,now -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -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 cclib-8e6892a562b7916a465a808e2fce43ca7688592b + 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 ' + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -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 ' + /usr/bin/python3 setup.py install -O1 --skip-build --root /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64 --prefix /usr running install /usr/lib/python3.12/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/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12 creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/__init__.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2ase.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2biopython.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2horton.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2openbabel.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2psi4.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2pyquante.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2pyscf.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/__init__.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/ccio.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/cjsonreader.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/cjsonwriter.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/cmlwriter.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/filereader.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/filewriter.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/moldenwriter.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/wfxwriter.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/xyzreader.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/xyzwriter.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/__init__.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/bader.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/bickelhaupt.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/calculationmethod.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/cda.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/cspa.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/ddec.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/density.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/electrons.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/fragments.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/hirshfeld.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/lpa.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/mbo.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/moments.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/mpa.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/nuclear.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/opa.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/orbitals.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/population.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/stockholder.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/volume.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/__init__.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/adfparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/daltonparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/data.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/fchkparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/gamessparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/gamessukparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/gaussianparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/jaguarparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/logfileparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/molcasparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/molproparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/mopacparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/nwchemparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/orcaparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/psi3parser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/psi4parser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/qchemparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/turbomoleparser.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/utils.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/progress copying build/lib/cclib/progress/__init__.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/progress copying build/lib/cclib/progress/qt4progress.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/progress copying build/lib/cclib/progress/textprogress.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/progress creating /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/__init__.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/ccframe.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/ccget.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/ccwrite.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/cda.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/__init__.py -> /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge/cclib2ase.py to cclib2ase.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge/cclib2biopython.py to cclib2biopython.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge/cclib2horton.py to cclib2horton.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge/cclib2openbabel.py to cclib2openbabel.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge/cclib2psi4.py to cclib2psi4.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge/cclib2pyquante.py to cclib2pyquante.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/bridge/cclib2pyscf.py to cclib2pyscf.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/ccio.py to ccio.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/cjsonreader.py to cjsonreader.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/cjsonwriter.py to cjsonwriter.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/cmlwriter.py to cmlwriter.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/filereader.py to filereader.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/filewriter.py to filewriter.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/moldenwriter.py to moldenwriter.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/wfxwriter.py to wfxwriter.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/xyzreader.py to xyzreader.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/io/xyzwriter.py to xyzwriter.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/bader.py to bader.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/bickelhaupt.py to bickelhaupt.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/calculationmethod.py to calculationmethod.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/cda.py to cda.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/cspa.py to cspa.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/ddec.py to ddec.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/density.py to density.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/electrons.py to electrons.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/fragments.py to fragments.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/hirshfeld.py to hirshfeld.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/lpa.py to lpa.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/mbo.py to mbo.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/moments.py to moments.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/mpa.py to mpa.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/nuclear.py to nuclear.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/opa.py to opa.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/orbitals.py to orbitals.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/population.py to population.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/stockholder.py to stockholder.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/method/volume.py to volume.cpython-312.pyc /usr/lib/python3.12/site-packages/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/adfparser.py to adfparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/daltonparser.py to daltonparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/data.py to data.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/fchkparser.py to fchkparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/gamessparser.py to gamessparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/gamessukparser.py to gamessukparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py to gaussianparser.cpython-312.pyc /usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/jaguarparser.py to jaguarparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/logfileparser.py to logfileparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/molcasparser.py to molcasparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/molproparser.py to molproparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/mopacparser.py to mopacparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/nwchemparser.py to nwchemparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/orcaparser.py to orcaparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/psi3parser.py to psi3parser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/psi4parser.py to psi4parser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/qchemparser.py to qchemparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/turbomoleparser.py to turbomoleparser.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/parser/utils.py to utils.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/progress/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/progress/qt4progress.py to qt4progress.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/progress/textprogress.py to textprogress.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py to ccframe.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py to ccget.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py to ccwrite.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/cda.py to cda.cpython-312.pyc byte-compiling /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/__init__.py to __init__.cpython-312.pyc writing byte-compilation script '/tmp/tmp8wr7p890.py' /usr/bin/python3 /tmp/tmp8wr7p890.py /usr/lib/python3.12/site-packages/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' /usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' removing /tmp/tmp8wr7p890.py running install_egg_info running egg_info creating cclib.egg-info writing cclib.egg-info/PKG-INFO writing dependency_links to cclib.egg-info/dependency_links.txt writing entry points to cclib.egg-info/entry_points.txt writing requirements to cclib.egg-info/requires.txt writing top-level names to cclib.egg-info/top_level.txt writing manifest file 'cclib.egg-info/SOURCES.txt' reading manifest file 'cclib.egg-info/SOURCES.txt' adding license file 'LICENSE' writing manifest file 'cclib.egg-info/SOURCES.txt' Copying cclib.egg-info to /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib-1.7.1-py3.12.egg-info running install_scripts Installing ccframe script to /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/bin Installing ccget script to /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/bin Installing ccwrite script to /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/bin Installing cda script to /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/bin + rm -rfv /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/bin/__pycache__ + for lib in /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py + touch -r /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py.new + mv /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py.new /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py + for lib in /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py + touch -r /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py.new + mv /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py.new /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py + for lib in /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py + touch -r /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py.new + mv /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py.new /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py + for lib in /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py + touch -r /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py.new + mv /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py.new /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py + for lib in /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/cda.py + touch -r /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/cda.py /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/cda.py.new + mv /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/cda.py.new /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages/cclib/scripts/cda.py + /usr/bin/find-debuginfo -j4 --strict-build-id -m -i --build-id-seed 1.7.1-7.20220618git8e6892a5.fc40 --unique-debug-suffix -1.7.1-7.20220618git8e6892a5.fc40.aarch64 --unique-debug-src-base python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64 --run-dwz --dwz-low-mem-die-limit 10000000 --dwz-max-die-limit 50000000 -S debugsourcefiles.list /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b find-debuginfo: starting Extracting debug info from 0 files Creating .debug symlinks for symlinks to ELF files find: ‘debug’: No such file or directory find-debuginfo: done + /usr/lib/rpm/check-buildroot + /usr/lib/rpm/redhat/brp-ldconfig + /usr/lib/rpm/brp-compress + /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/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12 using python3.12 /usr/lib/python3.12/site-packages/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' /usr/lib/python3.12/site-packages/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' /usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' /usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' + /usr/lib/rpm/redhat/brp-python-hardlink Executing(%check): /bin/sh -e /var/tmp/rpm-tmp.hp8uo4 + umask 022 + cd /builddir/build/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=-Wl,-z,relro -Clink-arg=-Wl,-z,now -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -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 cclib-8e6892a562b7916a465a808e2fce43ca7688592b + PYTHONPATH=/builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/lib/python3.12/site-packages + /usr/bin/python3 -m test.test_data /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' """ In the dictionary sym2powerlist below, each element is a list that contain the combinations of /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' match = re.search('NQMF=\s*(\d+)', line) :128: RuntimeWarning: 'test.test_data' found in sys.modules after import of package 'test', but prior to execution of 'test.test_data'; this may result in unpredictable behaviour /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_sp_b.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_sp_hf.out: Customized basis set unittest *** testcoeffs (test.data.testBasis.JaguarBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.JaguarBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.JaguarBasisTest.testgbasis) ... ok testnames (test.data.testBasis.JaguarBasisTest.testnames) ... ok testprimitives (test.data.testBasis.JaguarBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.JaguarBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_sp_ks.out: Customized basis set unittest *** testcoeffs (test.data.testBasis.JaguarBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.JaguarBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.JaguarBasisTest.testgbasis) ... ok testnames (test.data.testBasis.JaguarBasisTest.testnames) ... ok testprimitives (test.data.testBasis.JaguarBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.JaguarBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_sphf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/dvb_sphf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rhf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rhf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.DALTONBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.DALTONBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.DALTONBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.DALTONBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.DALTONBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.DALTONBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.DALTONBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.DALTONBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.DALTONBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.DALTONBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.DALTONBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.DALTONBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.GaussianBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GaussianBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GaussianBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GaussianBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GaussianBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GaussianBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.GaussianBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GaussianBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GaussianBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GaussianBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GaussianBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GaussianBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.JaguarBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.JaguarBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.JaguarBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.JaguarBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.JaguarBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.JaguarBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.MolcasBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.MolcasBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.MolcasBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.MolcasBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.MolcasBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.MolcasBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.MolproBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.MolproBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.MolproBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.MolproBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.MolproBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.MolproBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.MolproBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.MolproBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.MolproBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.MolproBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.MolproBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.MolproBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.Psi4BigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.Psi4BigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.Psi4BigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.Psi4BigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.Psi4BigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.Psi4BigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.Psi4BigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.Psi4BigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.Psi4BigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.Psi4BigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.Psi4BigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.Psi4BigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.QChemBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.QChemBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.QChemBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.QChemBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.QChemBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.QChemBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.QChemBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.QChemBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.QChemBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.QChemBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.QChemBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.QChemBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 4 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_bomd.out: Customized Born-Oppenheimer molecular dynamics unittest *** testdimatomcoords (test.data.testBOMD.GaussianBOMDTest.testdimatomcoords) Are the number of parsed geometries consistent with the number of ... ok testdimscfenergies (test.data.testBOMD.GaussianBOMDTest.testdimscfenergies) Are the number of parsed energies consistent with the number of MD ... ok testdimtime (test.data.testBOMD.GaussianBOMDTest.testdimtime) Are the number of time points consistent with the number of MD ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.6/dvb_bomd_ks.out: Generic Born-Oppenheimer molecular dynamics unittest *** testdimatomcoords (test.data.testBOMD.GenericBOMDTest.testdimatomcoords) Are the number of parsed geometries consistent with the number of ... ok testdimscfenergies (test.data.testBOMD.GenericBOMDTest.testdimscfenergies) Are the number of parsed energies consistent with the number of MD ... ok testdimtime (test.data.testBOMD.GenericBOMDTest.testdimtime) Are the number of time points consistent with the number of MD ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_bomd.out: Generic Born-Oppenheimer molecular dynamics unittest *** testdimatomcoords (test.data.testBOMD.GenericBOMDTest.testdimatomcoords) Are the number of parsed geometries consistent with the number of ... ok testdimscfenergies (test.data.testBOMD.GenericBOMDTest.testdimscfenergies) Are the number of parsed energies consistent with the number of MD ... ok testdimtime (test.data.testBOMD.GenericBOMDTest.testdimtime) Are the number of time points consistent with the number of MD ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_bomd.out: Generic Born-Oppenheimer molecular dynamics unittest *** testdimatomcoords (test.data.testBOMD.GenericBOMDTest.testdimatomcoords) Are the number of parsed geometries consistent with the number of ... ok testdimscfenergies (test.data.testBOMD.GenericBOMDTest.testdimscfenergies) Are the number of parsed energies consistent with the number of MD ... ok testdimtime (test.data.testBOMD.GenericBOMDTest.testdimtime) Are the number of time points consistent with the number of MD ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/water_ccsdt.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/water_ccsdt.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_ccd.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_ccd.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_ccsd.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_ccsd.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_ccsdt.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_ccsdt.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_ccsdt.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/water_ccsd_t.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/water_ccsd_t.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/water_ccsd_t.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.2/water_ccsd/basis,water_ccsd/control,water_ccsd/mos,water_ccsd/dscf.out,water_ccsd/ccsdf12.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_ccsd/basis,water_ccsd/control,water_ccsd/mos,water_ccsd/dscf.out,water_ccsd/ccsdf12.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_cc2/basis,water_cc2/control,water_cc2/mos,water_cc2/dscf.out,water_cc2/ricc2.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_cis_saps.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GAMESSCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GAMESSCISTest.testetsecsvalues) ... ok testnocoeffs (test.data.testCI.GAMESSCISTest.testnocoeffs) Are natural orbital coefficients the right size? ... ok testnooccnos (test.data.testCI.GAMESSCISTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok testsecs (test.data.testCI.GAMESSCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 5 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_cis_saps.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GAMESSCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GAMESSCISTest.testetsecsvalues) ... ok testnocoeffs (test.data.testCI.GAMESSCISTest.testnocoeffs) Are natural orbital coefficients the right size? ... ok testnooccnos (test.data.testCI.GAMESSCISTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok testsecs (test.data.testCI.GAMESSCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 5 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_cis.log: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GaussianCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GaussianCISTest.testetsecsvalues) ... ok testnocoeffs (test.data.testCI.GaussianCISTest.testnocoeffs) Are natural orbital coefficients the right size? ... ok testnooccnos (test.data.testCI.GaussianCISTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok testsecs (test.data.testCI.GaussianCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 5 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_cis.log: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GaussianCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GaussianCISTest.testetsecsvalues) ... ok testnocoeffs (test.data.testCI.GaussianCISTest.testnocoeffs) Are natural orbital coefficients the right size? ... ok testnooccnos (test.data.testCI.GaussianCISTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok testsecs (test.data.testCI.GaussianCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 5 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/water_cis.out: Generic CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GenericCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GenericCISTest.testetsecsvalues) ... ok testsecs (test.data.testCI.GenericCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/water_cis.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.Jaguar83CISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.Jaguar83CISTest.testetsecsvalues) ... ok testsecs (test.data.testCI.Jaguar83CISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_cis.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.QChemCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.QChemCISTest.testetsecsvalues) ... ok testsecs (test.data.testCI.QChemCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_cis.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.QChemCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.QChemCISTest.testetsecsvalues) ... ok testsecs (test.data.testCI.QChemCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/MoOCl4-sp.adfout: Customized core electrons unittest *** testcharge (test.data.testCore.ADFCoreTest.testcharge) ... ok testcorrect (test.data.testCore.ADFCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/MoOCl4-sp.adfout: Customized core electrons unittest *** testcharge (test.data.testCore.ADFCoreTest.testcharge) ... ok testcorrect (test.data.testCore.ADFCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.2/MoOCl4_sp_modified.FChk: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... skipped 'Core electrons do not seem to be available' ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/MoOCl4-sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/MoOCl4-sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/MoOCl4-sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/MoOCl4-sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/Mo4OCl4-sp.log: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/Mo4OCl4-sp.log: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/MoOCl4-sp.out: Customized core electrons unittest *** testcharge (test.data.testCore.JaguarCoreTest.testcharge) ... ok testcorrect (test.data.testCore.JaguarCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/MoOCl4_sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/MoOCl4_sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/MoOCl4_sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_gopt_b.adfout: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.ADFGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.ADFGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.ADFGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.ADFGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.ADFGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.ADFGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.ADFGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.ADFGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.ADFGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.ADFGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.ADFGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.ADFGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.ADFGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.ADFGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.ADFGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.ADFGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.ADFGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.ADFGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.ADFGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.ADFGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.ADFGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/dvb_gopt_b.adfout: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.ADFGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.ADFGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.ADFGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.ADFGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.ADFGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.ADFGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.ADFGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.ADFGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.ADFGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.ADFGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.ADFGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.ADFGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.ADFGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.ADFGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.ADFGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.ADFGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.ADFGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.ADFGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.ADFGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.ADFGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.ADFGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_gopt_hf.out: Customzed geometry optimization unittest *** test_success (test.data.testGeoOpt.DALTONGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.DALTONGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.DALTONGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.DALTONGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.DALTONGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.DALTONGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.DALTONGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.DALTONGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.DALTONGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.DALTONGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.DALTONGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.DALTONGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.DALTONGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.DALTONGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.DALTONGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_gopt_ks.out: Customzed geometry optimization unittest *** test_success (test.data.testGeoOpt.DALTONGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.DALTONGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.DALTONGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.DALTONGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.DALTONGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.DALTONGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.DALTONGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.DALTONGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.DALTONGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.DALTONGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.DALTONGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.DALTONGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.DALTONGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.DALTONGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.DALTONGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_gopt_hf.out: Customzed geometry optimization unittest *** test_success (test.data.testGeoOpt.DALTONGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.DALTONGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.DALTONGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.DALTONGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.DALTONGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.DALTONGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.DALTONGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.DALTONGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.DALTONGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.DALTONGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.DALTONGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.DALTONGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.DALTONGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.DALTONGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.DALTONGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_gopt_ks.out: Customzed geometry optimization unittest *** test_success (test.data.testGeoOpt.DALTONGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.DALTONGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.DALTONGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.DALTONGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.DALTONGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.DALTONGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.DALTONGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.DALTONGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.DALTONGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.DALTONGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.DALTONGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.DALTONGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.DALTONGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.DALTONGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.DALTONGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_gopt_d.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_gopt_hf.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_gopt_ks.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_gopt_a.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_gopt_a.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_gopt_a.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.GaussianGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GaussianGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GaussianGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GaussianGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GaussianGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GaussianGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GaussianGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GaussianGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GaussianGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GaussianGeoOptTest.testgradsdim) ... ok testgradsorientation (test.data.testGeoOpt.GaussianGeoOptTest.testgradsorientation) Are the orientations for grads and atomcoords are same? ... ok testhomos (test.data.testGeoOpt.GaussianGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GaussianGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GaussianGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GaussianGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GaussianGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GaussianGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GaussianGeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.GaussianGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GaussianGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GaussianGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GaussianGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 22 tests in 0.003s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.GaussianGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GaussianGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GaussianGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GaussianGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GaussianGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GaussianGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GaussianGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GaussianGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GaussianGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GaussianGeoOptTest.testgradsdim) ... ok testgradsorientation (test.data.testGeoOpt.GaussianGeoOptTest.testgradsorientation) Are the orientations for grads and atomcoords are same? ... ok testhomos (test.data.testGeoOpt.GaussianGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GaussianGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GaussianGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GaussianGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GaussianGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GaussianGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GaussianGeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.GaussianGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GaussianGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GaussianGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GaussianGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 22 tests in 0.002s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/dvb_gopt_b.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_gopt_hf.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_gopt_ks.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.MolcasGeoOptTest.test_success) ... skipped 'The parser is still being developed so we skip this test' testatomcoords (test.data.testGeoOpt.MolcasGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.MolcasGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.MolcasGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.MolcasGeoOptTest.testcharge_and_mult) ... skipped 'The parser is still being developed so we skip this test' testcoreelectrons (test.data.testGeoOpt.MolcasGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.MolcasGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.MolcasGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.MolcasGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.MolcasGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.MolcasGeoOptTest.testhomos) ... skipped 'The parser is still being developed so we skip this test' testmoenergies (test.data.testGeoOpt.MolcasGeoOptTest.testmoenergies) ... skipped 'The parser is still being developed so we skip this test' testnatom (test.data.testGeoOpt.MolcasGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.MolcasGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.MolcasGeoOptTest.testnormalisesym) ... skipped 'The parser is still being developed so we skip this test' testoptdone (test.data.testGeoOpt.MolcasGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.MolcasGeoOptTest.testoptstatus) ... skipped 'The parser is still being developed so we skip this test' testscfenergy (test.data.testGeoOpt.MolcasGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.MolcasGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.MolcasGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.MolcasGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=6) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_gopt.out,dvb_gopt.log: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.MolproGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.MolproGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.MolproGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.MolproGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.MolproGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.MolproGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.MolproGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.MolproGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.MolproGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.MolproGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.MolproGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.MolproGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.MolproGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.MolproGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.MolproGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.MolproGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.MolproGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.MolproGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.MolproGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.MolproGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.MolproGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/dvb_gopt.out,dvb_gopt.log: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.MolproGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.MolproGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.MolproGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.MolproGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.MolproGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.MolproGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.MolproGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.MolproGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.MolproGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.MolproGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.MolproGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.MolproGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.MolproGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.MolproGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.MolproGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.MolproGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.MolproGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.MolproGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.MolproGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.MolproGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.MolproGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.003s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMOPAC2016/dvb_gopt.out: Customized geometry optimization unittest for MOPAC. *** test_success (test.data.testGeoOpt.MOPACGeoOptTest.test_success) ... skipped 'The success status is not parsed yet' testatomcoords (test.data.testGeoOpt.MOPACGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.MOPACGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.MOPACGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.MOPACGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.MOPACGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.MOPACGeoOptTest.testgeotargets) ... skipped 'Not implemented.' testgeovalues_atomcoords (test.data.testGeoOpt.MOPACGeoOptTest.testgeovalues_atomcoords) ... skipped 'Not implemented.' testgeovalues_scfvalues (test.data.testGeoOpt.MOPACGeoOptTest.testgeovalues_scfvalues) ... skipped 'Not implemented.' testgradsdim (test.data.testGeoOpt.MOPACGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.MOPACGeoOptTest.testhomos) ... skipped 'Not implemented.' testmoenergies (test.data.testGeoOpt.MOPACGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.MOPACGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.MOPACGeoOptTest.testnbasis) ... skipped 'Not implemented.' testnormalisesym (test.data.testGeoOpt.MOPACGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.MOPACGeoOptTest.testoptdone) ... skipped 'Not implemented.' testoptstatus (test.data.testGeoOpt.MOPACGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.MOPACGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.MOPACGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.MOPACGeoOptTest.testscftargetdim) ... skipped 'The scftargets attribute is not parsed yet' testscfvaluetype (test.data.testGeoOpt.MOPACGeoOptTest.testscfvaluetype) ... skipped 'The scfvalues attribute is not parsed yet' ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=11) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_gopt_hf.out: Customized restricted single point HF unittest *** test_success (test.data.testGeoOpt.NWChemGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.NWChemGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.NWChemGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.NWChemGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.NWChemGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.NWChemGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.NWChemGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.NWChemGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.NWChemGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.NWChemGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.NWChemGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.NWChemGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.NWChemGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.NWChemGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.NWChemGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_gopt_ks.out: Customized restricted single point HF unittest *** test_success (test.data.testGeoOpt.NWChemGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.NWChemGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.NWChemGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.NWChemGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.NWChemGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.NWChemGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.NWChemGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.NWChemGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.NWChemGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.NWChemGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.NWChemGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.NWChemGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.NWChemGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.NWChemGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.NWChemGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_gopt_hf.out: Customized restricted single point HF unittest *** test_success (test.data.testGeoOpt.NWChemGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.NWChemGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.NWChemGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.NWChemGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.NWChemGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.NWChemGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.NWChemGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.NWChemGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.NWChemGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.NWChemGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.NWChemGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.NWChemGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.NWChemGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.NWChemGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.NWChemGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_gopt_ks.out: Customized restricted single point HF unittest *** test_success (test.data.testGeoOpt.NWChemGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.NWChemGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.NWChemGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.NWChemGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.NWChemGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.NWChemGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.NWChemGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.NWChemGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.NWChemGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.NWChemGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.NWChemGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.NWChemGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.NWChemGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.NWChemGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.NWChemGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.OrcaGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.OrcaGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.OrcaGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.OrcaGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.OrcaGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.OrcaGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.OrcaGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.OrcaGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.OrcaGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.OrcaGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.OrcaGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.OrcaGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.OrcaGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.OrcaGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.OrcaGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.OrcaGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.OrcaGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.OrcaGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.OrcaGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.OrcaGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.OrcaGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.OrcaGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.OrcaGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.OrcaGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.OrcaGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.OrcaGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.OrcaGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.OrcaGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.OrcaGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.OrcaGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.OrcaGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.OrcaGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.OrcaGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.OrcaGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.OrcaGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.OrcaGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.OrcaGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.OrcaGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.OrcaGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.OrcaGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.OrcaGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.OrcaGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.OrcaGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.OrcaGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.OrcaGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_gopt_rhf.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.Psi4GeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.Psi4GeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.Psi4GeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.Psi4GeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.Psi4GeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.Psi4GeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.Psi4GeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.Psi4GeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.Psi4GeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.Psi4GeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.Psi4GeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.Psi4GeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.Psi4GeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.Psi4GeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.Psi4GeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_gopt_rks.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.Psi4GeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.Psi4GeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.Psi4GeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.Psi4GeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.Psi4GeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.Psi4GeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.Psi4GeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.Psi4GeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.Psi4GeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.Psi4GeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.Psi4GeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.Psi4GeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.Psi4GeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.Psi4GeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.Psi4GeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_gopt_rhf.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.Psi4GeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.Psi4GeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.Psi4GeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.Psi4GeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.Psi4GeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.Psi4GeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.Psi4GeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.Psi4GeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.Psi4GeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.Psi4GeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.Psi4GeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.Psi4GeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.Psi4GeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.Psi4GeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.Psi4GeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_gopt_rks.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.Psi4GeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.Psi4GeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.Psi4GeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.Psi4GeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.Psi4GeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.Psi4GeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.Psi4GeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.Psi4GeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.Psi4GeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.Psi4GeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.Psi4GeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.Psi4GeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.Psi4GeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.Psi4GeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.Psi4GeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_gopt.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_gopt.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole5.9/dvb_gopt/basis,dvb_gopt/control,dvb_gopt/mos,dvb_gopt/job.last: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.TurbomoleGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.TurbomoleGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.TurbomoleGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.TurbomoleGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.TurbomoleGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.TurbomoleGeoOptTest.testcoreelectrons) ... skipped 'The parser is still being developed so we skip this test' testgeotargets (test.data.testGeoOpt.TurbomoleGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.TurbomoleGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.TurbomoleGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.TurbomoleGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.TurbomoleGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.TurbomoleGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.TurbomoleGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.TurbomoleGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.TurbomoleGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.TurbomoleGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.TurbomoleGeoOptTest.testoptstatus) Is optstatus consistent with geovalues and reasonable? ... ok testscfenergy (test.data.testGeoOpt.TurbomoleGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.TurbomoleGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.TurbomoleGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.TurbomoleGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.5/dvb_gopt/basis,dvb_gopt/control,dvb_gopt/mos,dvb_gopt/job.0,dvb_gopt/job.1,dvb_gopt/job.2,dvb_gopt/job.3,dvb_gopt/job.4,dvb_gopt/job.5,dvb_gopt/job.last: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testcoreelectrons) ... skipped 'The parser is still being developed so we skip this test' testgeotargets (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp2.log: Customized MP2 unittest *** testnocoeffs (test.data.testMP.GaussianMP2Test.testnocoeffs) Are natural orbital occupation numbers the right size? ... ok testsign (test.data.testMP.GaussianMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp2.log: Customized MP2 unittest *** testnocoeffs (test.data.testMP.GaussianMP2Test.testnocoeffs) Are natural orbital occupation numbers the right size? ... ok testsign (test.data.testMP.GaussianMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp3.log: Customized MP3 unittest *** testsign (test.data.testMP.GaussianMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp3.log: Customized MP3 unittest *** testsign (test.data.testMP.GaussianMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp4sdq.log: Customized MP4-SDQ unittest *** testsign (test.data.testMP.GaussianMP4SDQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP4SDQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp4sdq.log: Customized MP4-SDQ unittest *** testsign (test.data.testMP.GaussianMP4SDQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP4SDQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp4.log: Customized MP4-SDTQ unittest *** testsign (test.data.testMP.GaussianMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp4.log: Customized MP4-SDTQ unittest *** testsign (test.data.testMP.GaussianMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp5.log: Generic MP5 unittest *** testsign (test.data.testMP.GenericMP5Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP5Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp5.log: Generic MP5 unittest *** testsign (test.data.testMP.GenericMP5Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP5Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/water_lmp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/water_lmp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_mp4.out: Generic MP4(SDTQ) unittest *** testsign (test.data.testMP.GenericMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_mp4.out: Generic MP4(SDTQ) unittest *** testsign (test.data.testMP.GenericMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/water_mbpt2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_mp4sdq.out: Customized MP4-SDQ unittest *** testsign (test.data.testMP.QChemMP4SDQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.QChemMP4SDQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_mp4.out: Customized MP4-SD(T)Q unittest *** testsign (test.data.testMP.QChemMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.QChemMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_mp4sdq.out: Customized MP4-SDQ unittest *** testsign (test.data.testMP.QChemMP4SDQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.QChemMP4SDQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_mp4.out: Customized MP4-SD(T)Q unittest *** testsign (test.data.testMP.QChemMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.QChemMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.2/water_mp2/basis,water_mp2/control,water_mp2/coord,water_mp2/mos,water_mp2/dscf.out,water_mp2/ccsdf12.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_mp2/basis,water_mp2/control,water_mp2/coord,water_mp2/mos,water_mp2/dscf.out,water_mp2/ccsdf12.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_mp2_rimp2/basis,water_mp2_rimp2/control,water_mp2_rimp2/coord,water_mp2_rimp2/mos,water_mp2_rimp2/dscf.out,water_mp2_rimp2/rimp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_mp2_ricc2/basis,water_mp2_ricc2/control,water_mp2_ricc2/coord,water_mp2_ricc2/mos,water_mp2_ricc2/dscf.out,water_mp2_ricc2/ricc2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_mp3/basis,water_mp3/control,water_mp3/coord,water_mp3/mos,water_mp3/dscf.out,water_mp3/ccsdf12.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_nmr.out: Generic NMR unittest *** testsize (test.data.testNMR.GenericNMRTest.testsize) Check to make sure there are the correct number of tensors parsed ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_nmr.out: Generic NMR unittest *** testsize (test.data.testNMR.GenericNMRTest.testsize) Check to make sure there are the correct number of tensors parsed ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_nmr.out: Generic NMR unittest *** testsize (test.data.testNMR.GenericNMRTest.testsize) Check to make sure there are the correct number of tensors parsed ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/Trp_polar_abalnr.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/Trp_polar_tdhf.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/Trp_polar_tdhf.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/Trp_polar.log: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/Trp_polar.log: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/Trp_polar_G16C01.log: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_scan.log: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testindices) ... ok testoptdone (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptdone) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptstatus) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_scan.log: Customized relaxed potential energy surface scan unittest *** testindices (test.data.testScan.GaussianRelaxedScanTest.testindices) ... ok testnumindices (test.data.testScan.GaussianRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.GaussianRelaxedScanTest.testoptstatus) ... ok testscanenergies (test.data.testScan.GaussianRelaxedScanTest.testscanenergies) ... ok testscannames (test.data.testScan.GaussianRelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GaussianRelaxedScanTest.testscanparm) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_scan_relaxed.log: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testindices) ... ok testoptdone (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptdone) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptstatus) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_scan_relaxed.log: Customized relaxed potential energy surface scan unittest *** testindices (test.data.testScan.GaussianRelaxedScanTest.testindices) ... ok testnumindices (test.data.testScan.GaussianRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.GaussianRelaxedScanTest.testoptstatus) ... ok testscanenergies (test.data.testScan.GaussianRelaxedScanTest.testscanenergies) ... ok testscannames (test.data.testScan.GaussianRelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GaussianRelaxedScanTest.testscanparm) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_scan_unrelaxed.log: Customized unrelaxed potential energy surface scan unittest *** testscanenergies (test.data.testScan.GaussianUnrelaxedScanTest.testscanenergies) ... ok testscannames (test.data.testScan.GaussianUnrelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GaussianUnrelaxedScanTest.testscanparm) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_scan.out: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testindices) ... ok testoptdone (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptdone) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptstatus) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_scan.out: Customized relaxed potential energy surface scan unittest *** testindices (test.data.testScan.JaguarRelaxedScanTest.testindices) ... skipped 'Does not work as expected' testnumindices (test.data.testScan.JaguarRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.JaguarRelaxedScanTest.testoptstatus) ... skipped 'Not implemented' testscanenergies (test.data.testScan.JaguarRelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.JaguarRelaxedScanTest.testscannames) ... skipped 'Not implemented' testscanparm (test.data.testScan.JaguarRelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=5) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_scan.out: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest.testindices) ... skipped 'Does not work as expected' testnumindices (test.data.testScan.GenericRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest.testoptstatus) ... skipped 'Not implemented' testscanenergies (test.data.testScan.GenericRelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.GenericRelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GenericRelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_scan_unrelaxed.out: Generic unrelaxed potential energy surface scan unittest. *** testscanenergies (test.data.testScan.GenericUnrelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.GenericUnrelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GenericUnrelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_scan.out: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest.testindices) ... skipped 'Does not work as expected' testnumindices (test.data.testScan.GenericRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest.testoptstatus) ... skipped 'Not implemented' testscanenergies (test.data.testScan.GenericRelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.GenericRelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GenericRelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_scan_unrelaxed.out: Generic unrelaxed potential energy surface scan unittest. *** testscanenergies (test.data.testScan.GenericUnrelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.GenericUnrelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GenericUnrelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_sp_b.adfout: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.ADFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.ADFSPTest.testatombasis) ... skipped 'ADF parser does not extract atombasis' testatomcharges (test.data.testSP.ADFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.ADFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.ADFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.ADFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.ADFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.ADFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.ADFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.ADFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.ADFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.ADFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.ADFSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.ADFSPTest.testfornoormo) ... ok testfoverlaps (test.data.testSP.ADFSPTest.testfoverlaps) Are the dims and values of the fragment orbital overlap matrix correct? ... ok testhomos (test.data.testSP.ADFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.ADFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.ADFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.ADFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.ADFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.ADFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.ADFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.ADFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.ADFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.ADFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.ADFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.ADFSPTest.testmoments) ... ok testnatom (test.data.testSP.ADFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.ADFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.ADFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.ADFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.ADFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.ADFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.ADFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.ADFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.ADFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 36 tests in 0.004s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/dvb_sp_b.adfout: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.ADFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.ADFSPTest.testatombasis) ... skipped 'ADF parser does not extract atombasis' testatomcharges (test.data.testSP.ADFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.ADFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.ADFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.ADFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.ADFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.ADFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.ADFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.ADFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.ADFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.ADFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.ADFSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.ADFSPTest.testfornoormo) ... ok testfoverlaps (test.data.testSP.ADFSPTest.testfoverlaps) Are the dims and values of the fragment orbital overlap matrix correct? ... ok testhomos (test.data.testSP.ADFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.ADFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.ADFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.ADFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.ADFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.ADFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.ADFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.ADFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.ADFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.ADFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.ADFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.ADFSPTest.testmoments) ... ok testnatom (test.data.testSP.ADFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.ADFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.ADFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.ADFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.ADFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.ADFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.ADFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.ADFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.ADFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 36 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... skipped 'To print: **INTEGRALS\n.PROPRI' testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... skipped 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now' testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_ks.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... skipped 'To print: **INTEGRALS\n.PROPRI' testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... skipped 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now' testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... skipped 'To print: **INTEGRALS\n.PROPRI' testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... skipped 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now' testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_ks.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... skipped 'To print: **INTEGRALS\n.PROPRI' testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... skipped 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now' testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.2/dvb_sp_modified.FChk: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... skipped 'The parser is still being developed so we skip this test' testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'Formatted checkpoint files do not have a section for atommasses' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'Formatted checkpoint files do not have an input file section' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... skipped 'Formatted Checkpoint files do not have section for legacy package version' testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... skipped 'Formatted Checkpoint files do not have section for package version' testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... skipped 'point group symmetry cannot be printed' testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... skipped 'point group symmetry cannot be printed' testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... skipped 'The parser is still being developed so we skip this test' testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... skipped 'Formatted Checkpoint files do not have a section for SCF energy' testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... skipped 'Formatted Checkpoint files do not have a section for SCF convergence' testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... skipped 'Formatted Checkpoint files do not have a section for SCF convergence' testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... skipped 'Formatted Checkpoint files do not have a section for SCF energy' testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... skipped 'Formatted checkpoint files do not have a section for symmetry' testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=14) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_sp_b.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_sp_ks.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_sp.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_sp.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_sp.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.GaussianSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GaussianSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GaussianSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GaussianSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GaussianSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GaussianSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GaussianSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GaussianSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GaussianSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GaussianSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GaussianSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GaussianSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GaussianSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GaussianSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GaussianSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GaussianSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GaussianSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GaussianSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GaussianSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GaussianSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GaussianSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GaussianSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GaussianSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GaussianSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GaussianSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GaussianSPTest.testmoments) ... skipped 'Logfile needs to be updated' testnatom (test.data.testSP.GaussianSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GaussianSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GaussianSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GaussianSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GaussianSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GaussianSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GaussianSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GaussianSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GaussianSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.GaussianSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GaussianSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GaussianSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GaussianSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GaussianSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GaussianSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GaussianSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GaussianSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GaussianSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GaussianSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GaussianSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GaussianSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GaussianSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GaussianSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GaussianSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GaussianSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GaussianSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GaussianSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GaussianSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GaussianSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GaussianSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GaussianSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GaussianSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GaussianSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GaussianSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GaussianSPTest.testmoments) ... skipped 'Logfile needs to be updated' testnatom (test.data.testSP.GaussianSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GaussianSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GaussianSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GaussianSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GaussianSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GaussianSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GaussianSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GaussianSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GaussianSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_sp_no.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.GaussianSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GaussianSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GaussianSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GaussianSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GaussianSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GaussianSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GaussianSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GaussianSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GaussianSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GaussianSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GaussianSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GaussianSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GaussianSPTest.testfirstmoenergy) ... skipped 'no energies for natural orbitals' testfornoormo (test.data.testSP.GaussianSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GaussianSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GaussianSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GaussianSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GaussianSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GaussianSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GaussianSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GaussianSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GaussianSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GaussianSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GaussianSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GaussianSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GaussianSPTest.testmoments) ... skipped 'Logfile needs to be updated' testnatom (test.data.testSP.GaussianSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GaussianSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GaussianSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GaussianSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GaussianSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GaussianSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GaussianSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GaussianSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GaussianSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.Jaguar7SPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.Jaguar7SPTest.testatombasis) ... skipped 'Data file does not contain enough information. Can we make a new one?' testatomcharges (test.data.testSP.Jaguar7SPTest.testatomcharges) ... skipped 'We did not print the atomic partial charges in the unit tests for this version' testatomcoords (test.data.testSP.Jaguar7SPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.Jaguar7SPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.Jaguar7SPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.Jaguar7SPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.Jaguar7SPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.Jaguar7SPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.Jaguar7SPTest.testdimmocoeffs) ... skipped 'Data file does not contain enough information. Can we make a new one?' testdimnoccnos (test.data.testSP.Jaguar7SPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.Jaguar7SPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.Jaguar7SPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.Jaguar7SPTest.testfornoormo) ... skipped 'Data file does not contain enough information. Can we make a new one?' testhomos (test.data.testSP.Jaguar7SPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.Jaguar7SPTest.testlengthmoenergies) Is the number of evalues equal to the number of occ. MOs + 10? ... ok testmetadata_basis_set (test.data.testSP.Jaguar7SPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.Jaguar7SPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.Jaguar7SPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.Jaguar7SPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.Jaguar7SPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.Jaguar7SPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.Jaguar7SPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.Jaguar7SPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.Jaguar7SPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.Jaguar7SPTest.testmoments) ... skipped 'No dipole moments in the logfile' testnatom (test.data.testSP.Jaguar7SPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.Jaguar7SPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.Jaguar7SPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.Jaguar7SPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.Jaguar7SPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.Jaguar7SPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.Jaguar7SPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.Jaguar7SPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.Jaguar7SPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=8) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_sp_hf.out: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.JaguarHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.JaguarHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.JaguarHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.JaguarHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.JaguarHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.JaguarHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.JaguarHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.JaguarHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.JaguarHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.JaguarHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.JaguarHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.JaguarHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.JaguarHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.JaguarHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.JaguarHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.JaguarHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.JaguarHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.JaguarHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.JaguarHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.JaguarHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.JaguarHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.JaguarHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.JaguarHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.JaguarHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.JaguarHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.JaguarHFSPTest.testmoments) ... skipped 'No dipole moments in the logfile' testnatom (test.data.testSP.JaguarHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.JaguarHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.JaguarHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.JaguarHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.JaguarHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.JaguarHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.JaguarHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.JaguarHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.JaguarHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_sp_ks.out: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.JaguarSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.JaguarSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.JaguarSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.JaguarSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.JaguarSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.JaguarSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.JaguarSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.JaguarSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.JaguarSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.JaguarSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.JaguarSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.JaguarSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.JaguarSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.JaguarSPTest.testfornoormo) ... ok testhomos (test.data.testSP.JaguarSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.JaguarSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.JaguarSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.JaguarSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.JaguarSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.JaguarSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.JaguarSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.JaguarSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.JaguarSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.JaguarSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.JaguarSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.JaguarSPTest.testmoments) ... skipped 'No dipole moments in the logfile' testnatom (test.data.testSP.JaguarSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.JaguarSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.JaguarSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.JaguarSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.JaguarSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.JaguarSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.JaguarSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.JaguarSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.JaguarSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.MolcasSPTest.testaooverlaps) ... skipped 'The parser is still being developed so we skip this test' testatombasis (test.data.testSP.MolcasSPTest.testatombasis) ... skipped 'The parser is still being developed so we skip this test' testatomcharges (test.data.testSP.MolcasSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.MolcasSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.MolcasSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.MolcasSPTest.testatommasses) ... skipped 'The parser is still being developed so we skip this test' testatomnos (test.data.testSP.MolcasSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.MolcasSPTest.testcharge_and_mult) ... skipped 'missing mult' testcoreelectrons (test.data.testSP.MolcasSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.MolcasSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.MolcasSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.MolcasSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.MolcasSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.MolcasSPTest.testfornoormo) ... ok testhomos (test.data.testSP.MolcasSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.MolcasSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.MolcasSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.MolcasSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.MolcasSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.MolcasSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.MolcasSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.MolcasSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.MolcasSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.MolcasSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.MolcasSPTest.testmetadata_times) ... skipped ' reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.MolcasSPTest.testmoments) ... skipped 'The parser is still being developed so we skip this test' testnatom (test.data.testSP.MolcasSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.MolcasSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.MolcasSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.MolcasSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.MolcasSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.MolcasSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.MolcasSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.MolcasSPTest.testsymlabels) ... skipped 'The parser is still being developed so we skip this test' testtypemoenergies (test.data.testSP.MolcasSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=11) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_sphf.out: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.MolproSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.MolproSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.MolproSPTest.testatomcharges) ... skipped "These tests were run a long time ago and since we don't have access to Molpro 2006 anymore, we can skip this test (it is tested in 2012)" testatomcoords (test.data.testSP.MolproSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.MolproSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.MolproSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.MolproSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.MolproSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.MolproSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.MolproSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.MolproSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.MolproSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.MolproSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.MolproSPTest.testfornoormo) ... ok testhomos (test.data.testSP.MolproSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.MolproSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.MolproSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.MolproSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.MolproSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.MolproSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.MolproSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.MolproSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.MolproSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.MolproSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.MolproSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.MolproSPTest.testmoments) ... ok testnatom (test.data.testSP.MolproSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.MolproSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.MolproSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.MolproSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.MolproSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.MolproSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.MolproSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.MolproSPTest.testsymlabels) ... skipped '?' testtypemoenergies (test.data.testSP.MolproSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=7) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/dvb_sphf.out: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.MolproSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.MolproSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.MolproSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.MolproSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.MolproSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.MolproSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.MolproSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.MolproSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.MolproSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.MolproSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.MolproSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.MolproSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.MolproSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.MolproSPTest.testfornoormo) ... ok testhomos (test.data.testSP.MolproSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.MolproSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.MolproSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.MolproSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.MolproSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.MolproSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.MolproSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.MolproSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.MolproSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.MolproSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.MolproSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.MolproSPTest.testmoments) ... ok testnatom (test.data.testSP.MolproSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.MolproSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.MolproSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.MolproSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.MolproSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.MolproSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.MolproSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.MolproSPTest.testsymlabels) ... skipped '?' testtypemoenergies (test.data.testSP.MolproSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_sp_ks.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.NWChemKSSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.NWChemKSSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.NWChemKSSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.NWChemKSSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.NWChemKSSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.NWChemKSSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.NWChemKSSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.NWChemKSSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.NWChemKSSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.NWChemKSSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.NWChemKSSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.NWChemKSSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.NWChemKSSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.NWChemKSSPTest.testfornoormo) ... ok testhomos (test.data.testSP.NWChemKSSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.NWChemKSSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.NWChemKSSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.NWChemKSSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.NWChemKSSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.NWChemKSSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.NWChemKSSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.NWChemKSSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.NWChemKSSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.NWChemKSSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.NWChemKSSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.NWChemKSSPTest.testmoments) ... ok testnatom (test.data.testSP.NWChemKSSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.NWChemKSSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.NWChemKSSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.NWChemKSSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.NWChemKSSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.NWChemKSSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.NWChemKSSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.NWChemKSSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.NWChemKSSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_sp_ks.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.NWChemKSSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.NWChemKSSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.NWChemKSSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.NWChemKSSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.NWChemKSSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.NWChemKSSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.NWChemKSSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.NWChemKSSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.NWChemKSSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.NWChemKSSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.NWChemKSSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.NWChemKSSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.NWChemKSSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.NWChemKSSPTest.testfornoormo) ... ok testhomos (test.data.testSP.NWChemKSSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.NWChemKSSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.NWChemKSSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.NWChemKSSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.NWChemKSSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.NWChemKSSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.NWChemKSSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.NWChemKSSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.NWChemKSSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.NWChemKSSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.NWChemKSSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.NWChemKSSPTest.testmoments) ... ok testnatom (test.data.testSP.NWChemKSSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.NWChemKSSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.NWChemKSSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.NWChemKSSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.NWChemKSSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.NWChemKSSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.NWChemKSSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.NWChemKSSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.NWChemKSSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.OrcaSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.OrcaSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.OrcaSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.OrcaSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.OrcaSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.OrcaSPTest.testatommasses) ... ok testatomnos (test.data.testSP.OrcaSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.OrcaSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.OrcaSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.OrcaSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.OrcaSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.OrcaSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.OrcaSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.OrcaSPTest.testfornoormo) ... ok testhomos (test.data.testSP.OrcaSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.OrcaSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.OrcaSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.OrcaSPTest.testmetadata_input_file) ... ok testmetadata_legacy_package_version (test.data.testSP.OrcaSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.OrcaSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.OrcaSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.OrcaSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.OrcaSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.OrcaSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.OrcaSPTest.testmetadata_times) ... skipped 'reading cpu not implemented for this parser, wall time not available' testmoments (test.data.testSP.OrcaSPTest.testmoments) ... ok testnatom (test.data.testSP.OrcaSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.OrcaSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.OrcaSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.OrcaSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.OrcaSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.OrcaSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.OrcaSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.OrcaSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.OrcaSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.OrcaSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.OrcaSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.OrcaSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.OrcaSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.OrcaSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.OrcaSPTest.testatommasses) ... ok testatomnos (test.data.testSP.OrcaSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.OrcaSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.OrcaSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.OrcaSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.OrcaSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.OrcaSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.OrcaSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.OrcaSPTest.testfornoormo) ... ok testhomos (test.data.testSP.OrcaSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.OrcaSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.OrcaSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.OrcaSPTest.testmetadata_input_file) ... ok testmetadata_legacy_package_version (test.data.testSP.OrcaSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.OrcaSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.OrcaSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.OrcaSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.OrcaSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.OrcaSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.OrcaSPTest.testmetadata_times) ... skipped 'reading cpu not implemented for this parser, wall time not available' testmoments (test.data.testSP.OrcaSPTest.testmoments) ... ok testnatom (test.data.testSP.OrcaSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.OrcaSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.OrcaSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.OrcaSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.OrcaSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.OrcaSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.OrcaSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.OrcaSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.OrcaSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.OrcaSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.OrcaSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.OrcaSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.OrcaSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.OrcaSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.OrcaSPTest.testatommasses) ... ok testatomnos (test.data.testSP.OrcaSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.OrcaSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.OrcaSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.OrcaSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.OrcaSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.OrcaSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.OrcaSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.OrcaSPTest.testfornoormo) ... ok testhomos (test.data.testSP.OrcaSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.OrcaSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.OrcaSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.OrcaSPTest.testmetadata_input_file) ... ok testmetadata_legacy_package_version (test.data.testSP.OrcaSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.OrcaSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.OrcaSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.OrcaSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.OrcaSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.OrcaSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.OrcaSPTest.testmetadata_times) ... skipped 'reading cpu not implemented for this parser, wall time not available' testmoments (test.data.testSP.OrcaSPTest.testmoments) ... ok testnatom (test.data.testSP.OrcaSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.OrcaSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.OrcaSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.OrcaSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.OrcaSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.OrcaSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.OrcaSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.OrcaSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.OrcaSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rhf.out: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.PsiHFSPTest.testaooverlaps) ... skipped 'Psi4 does not currently have the option to print the overlap matrix' testatombasis (test.data.testSP.PsiHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.PsiHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.PsiHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.PsiHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.PsiHFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.PsiHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.PsiHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.PsiHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.PsiHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.PsiHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.PsiHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.PsiHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.PsiHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.PsiHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.PsiHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.PsiHFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.PsiHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.PsiHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.PsiHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.PsiHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.PsiHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.PsiHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.PsiHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.PsiHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.PsiHFSPTest.testmoments) ... ok testnatom (test.data.testSP.PsiHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.PsiHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.PsiHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.PsiHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.PsiHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.PsiHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.PsiHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.PsiHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.PsiHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rks.out: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.PsiSPTest.testaooverlaps) ... skipped 'Psi4 does not currently have the option to print the overlap matrix' testatombasis (test.data.testSP.PsiSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.PsiSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.PsiSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.PsiSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.PsiSPTest.testatommasses) ... ok testatomnos (test.data.testSP.PsiSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.PsiSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.PsiSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.PsiSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.PsiSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.PsiSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.PsiSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.PsiSPTest.testfornoormo) ... ok testhomos (test.data.testSP.PsiSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.PsiSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.PsiSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.PsiSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.PsiSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.PsiSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.PsiSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.PsiSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.PsiSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.PsiSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.PsiSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.PsiSPTest.testmoments) ... ok testnatom (test.data.testSP.PsiSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.PsiSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.PsiSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.PsiSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.PsiSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.PsiSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.PsiSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.PsiSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.PsiSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rhf.out: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.PsiHFSPTest.testaooverlaps) ... skipped 'Psi4 does not currently have the option to print the overlap matrix' testatombasis (test.data.testSP.PsiHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.PsiHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.PsiHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.PsiHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.PsiHFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.PsiHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.PsiHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.PsiHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.PsiHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.PsiHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.PsiHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.PsiHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.PsiHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.PsiHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.PsiHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.PsiHFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.PsiHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.PsiHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.PsiHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.PsiHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.PsiHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.PsiHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.PsiHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.PsiHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.PsiHFSPTest.testmoments) ... ok testnatom (test.data.testSP.PsiHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.PsiHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.PsiHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.PsiHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.PsiHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.PsiHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.PsiHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.PsiHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.PsiHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rks.out: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.PsiSPTest.testaooverlaps) ... skipped 'Psi4 does not currently have the option to print the overlap matrix' testatombasis (test.data.testSP.PsiSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.PsiSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.PsiSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.PsiSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.PsiSPTest.testatommasses) ... ok testatomnos (test.data.testSP.PsiSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.PsiSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.PsiSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.PsiSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.PsiSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.PsiSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.PsiSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.PsiSPTest.testfornoormo) ... ok testhomos (test.data.testSP.PsiSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.PsiSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.PsiSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.PsiSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.PsiSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.PsiSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.PsiSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.PsiSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.PsiSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.PsiSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.PsiSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.PsiSPTest.testmoments) ... ok testnatom (test.data.testSP.PsiSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.PsiSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.PsiSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.PsiSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.PsiSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.PsiSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.PsiSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.PsiSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.PsiSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_sp.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... skipped 'QChem cannot print the overlap matrix' testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_sp.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... skipped 'QChem cannot print the overlap matrix' testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole5.9/dvb_sp_symm/mos,dvb_sp_symm/basis,dvb_sp_symm/control,dvb_sp_symm/dscf.out,dvb_sp_symm/coord: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.TurbomoleSPTest.testaooverlaps) ... skipped 'The parser is still being developed so we skip this test' testatombasis (test.data.testSP.TurbomoleSPTest.testatombasis) ... skipped 'The parser is still being developed so we skip this test' testatomcharges (test.data.testSP.TurbomoleSPTest.testatomcharges) ... skipped 'The parser is still being developed so we skip this test' testatomcoords (test.data.testSP.TurbomoleSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.TurbomoleSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.TurbomoleSPTest.testatommasses) ... skipped 'The parser is still being developed so we skip this test' testatomnos (test.data.testSP.TurbomoleSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.TurbomoleSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.TurbomoleSPTest.testcoreelectrons) ... skipped 'The parser is still being developed so we skip this test' testdimmocoeffs (test.data.testSP.TurbomoleSPTest.testdimmocoeffs) ... skipped 'Use of symmetry has reduced the number of mo coeffs' testdimnoccnos (test.data.testSP.TurbomoleSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.TurbomoleSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.TurbomoleSPTest.testfirstmoenergy) ... skipped 'delta of 7.4, everything else ok' testfornoormo (test.data.testSP.TurbomoleSPTest.testfornoormo) ... ok testhomos (test.data.testSP.TurbomoleSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.TurbomoleSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.TurbomoleSPTest.testmetadata_basis_set) Does metadata have expected keys and values? ... ok testmetadata_input_file (test.data.testSP.TurbomoleSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.TurbomoleSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.TurbomoleSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.TurbomoleSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.TurbomoleSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.TurbomoleSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.TurbomoleSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.TurbomoleSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.TurbomoleSPTest.testmoments) ... ok testnatom (test.data.testSP.TurbomoleSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.TurbomoleSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.TurbomoleSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.TurbomoleSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.TurbomoleSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.TurbomoleSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.TurbomoleSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.TurbomoleSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.TurbomoleSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.002s OK (skipped=11) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.5/dvb_sp/basis,dvb_sp/control,dvb_sp/mos,dvb_sp/dscf.out,dvb_sp/coord: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.TurbomoleHFSPTest.testaooverlaps) ... skipped 'The parser is still being developed so we skip this test' testatombasis (test.data.testSP.TurbomoleHFSPTest.testatombasis) ... skipped 'The parser is still being developed so we skip this test' testatomcharges (test.data.testSP.TurbomoleHFSPTest.testatomcharges) ... skipped 'The parser is still being developed so we skip this test' testatomcoords (test.data.testSP.TurbomoleHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.TurbomoleHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.TurbomoleHFSPTest.testatommasses) ... skipped 'The parser is still being developed so we skip this test' testatomnos (test.data.testSP.TurbomoleHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.TurbomoleHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.TurbomoleHFSPTest.testcoreelectrons) ... skipped 'The parser is still being developed so we skip this test' testdimmocoeffs (test.data.testSP.TurbomoleHFSPTest.testdimmocoeffs) ... skipped 'Use of symmetry has reduced the number of mo coeffs' testdimnoccnos (test.data.testSP.TurbomoleHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.TurbomoleHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.TurbomoleHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.TurbomoleHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.TurbomoleHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.TurbomoleHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.TurbomoleHFSPTest.testmetadata_basis_set) Does metadata have expected keys and values? ... ok testmetadata_input_file (test.data.testSP.TurbomoleHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.TurbomoleHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.TurbomoleHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.TurbomoleHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.TurbomoleHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.TurbomoleHFSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.TurbomoleHFSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.TurbomoleHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.TurbomoleHFSPTest.testmoments) ... ok testnatom (test.data.testSP.TurbomoleHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.TurbomoleHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.TurbomoleHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.TurbomoleHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.TurbomoleHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.TurbomoleHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.TurbomoleHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.TurbomoleHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.TurbomoleHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.002s OK (skipped=10) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2018/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.1/dvb_dispersion_bp86_d3zero.out: Customized single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.FireflyDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.8/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_un_sp.adfout: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/dvb_un_sp.adfout: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_un_hf.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_un_ks.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_un_hf.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_un_ks.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.2/dvb_sp_un_modified.FChk: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'Fchk files do not have a section for symmetry' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_un_sp_b.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.GamessUK70SPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GamessUK70SPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GamessUK70SPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GamessUK70SPunTest.testdimmocoeffs) Are the dimensions of mocoeffs equal to 2 x (homos+6) x nbasis? ... ok testdimnsoccnos (test.data.testSPun.GamessUK70SPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GamessUK70SPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GamessUK70SPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GamessUK70SPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GamessUK70SPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GamessUK70SPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GamessUK70SPunTest.testnatom) Is the number of atoms equal to 20? ... ok testnooccnos (test.data.testSPun.GamessUK70SPunTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok ---------------------------------------------------------------------- Ran 12 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_un_sp_hf.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.GamessUK80SPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GamessUK80SPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GamessUK80SPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GamessUK80SPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GamessUK80SPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GamessUK80SPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GamessUK80SPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GamessUK80SPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GamessUK80SPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GamessUK80SPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GamessUK80SPunTest.testnatom) Is the number of atoms equal to 20? ... ok testnooccnos (test.data.testSPun.GamessUK80SPunTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok ---------------------------------------------------------------------- Ran 12 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_un_sp_ks.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.GamessUK80SPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GamessUK80SPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GamessUK80SPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GamessUK80SPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GamessUK80SPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GamessUK80SPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GamessUK80SPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GamessUK80SPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GamessUK80SPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GamessUK80SPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GamessUK80SPunTest.testnatom) Is the number of atoms equal to 20? ... ok testnooccnos (test.data.testSPun.GamessUK80SPunTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok ---------------------------------------------------------------------- Ran 12 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_un_sp.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_un_sp.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_un_sp.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_un_sp_b.log: Customized unrestricted single point unittest *** testatomcharges (test.data.testSPun.GaussianSPunTest.testatomcharges) Are atomcharges (at least Mulliken) consistent with natom and sum to one? ... ok testatomcoords (test.data.testSPun.GaussianSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GaussianSPunTest.testatomnos) Does atomnos have the right dimension (20)? ... ok testatomspins (test.data.testSPun.GaussianSPunTest.testatomspins) ... ok testcharge_and_mult (test.data.testSPun.GaussianSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GaussianSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GaussianSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GaussianSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GaussianSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GaussianSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GaussianSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GaussianSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GaussianSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 13 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_un_sp_b.log: Customized unrestricted single point unittest *** testatomcharges (test.data.testSPun.GaussianSPunTest.testatomcharges) Are atomcharges (at least Mulliken) consistent with natom and sum to one? ... ok testatomcoords (test.data.testSPun.GaussianSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GaussianSPunTest.testatomnos) Does atomnos have the right dimension (20)? ... ok testatomspins (test.data.testSPun.GaussianSPunTest.testatomspins) ... ok testcharge_and_mult (test.data.testSPun.GaussianSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GaussianSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GaussianSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GaussianSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GaussianSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GaussianSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GaussianSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GaussianSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GaussianSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 13 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_un_sp_nso.log: Customized unrestricted single point unittest *** testatomcharges (test.data.testSPun.GaussianSPunTest.testatomcharges) Are atomcharges (at least Mulliken) consistent with natom and sum to one? ... ok testatomcoords (test.data.testSPun.GaussianSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GaussianSPunTest.testatomnos) Does atomnos have the right dimension (20)? ... ok testatomspins (test.data.testSPun.GaussianSPunTest.testatomspins) ... ok testcharge_and_mult (test.data.testSPun.GaussianSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GaussianSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GaussianSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GaussianSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GaussianSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GaussianSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GaussianSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GaussianSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GaussianSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 13 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/dvb_un_sp.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.JaguarSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.JaguarSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.JaguarSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.JaguarSPunTest.testdimmocoeffs) ... skipped 'Data file does not contain enough information' testdimnsoccnos (test.data.testSPun.JaguarSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.JaguarSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.JaguarSPunTest.testfornsoormo) ... skipped 'Data file does not contain enough information' testhomos (test.data.testSPun.JaguarSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.JaguarSPunTest.testmoenergies) Are the dims of the moenergies equal to 2 x homos+11? ... ok testmosyms (test.data.testSPun.JaguarSPunTest.testmosyms) Are the dims of the mosyms equals to 2 x nmo? ... ok testnatom (test.data.testSPun.JaguarSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_un_sp_hf.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.JaguarSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.JaguarSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.JaguarSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.JaguarSPunTest.testdimmocoeffs) ... skipped 'Data file does not contain enough information' testdimnsoccnos (test.data.testSPun.JaguarSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.JaguarSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.JaguarSPunTest.testfornsoormo) ... skipped 'Data file does not contain enough information' testhomos (test.data.testSPun.JaguarSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.JaguarSPunTest.testmoenergies) Are the dims of the moenergies equal to 2 x homos+11? ... ok testmosyms (test.data.testSPun.JaguarSPunTest.testmosyms) Are the dims of the mosyms equals to 2 x nmo? ... ok testnatom (test.data.testSPun.JaguarSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_un_sp_ks.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.JaguarSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.JaguarSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.JaguarSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.JaguarSPunTest.testdimmocoeffs) ... skipped 'Data file does not contain enough information' testdimnsoccnos (test.data.testSPun.JaguarSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.JaguarSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.JaguarSPunTest.testfornsoormo) ... skipped 'Data file does not contain enough information' testhomos (test.data.testSPun.JaguarSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.JaguarSPunTest.testmoenergies) Are the dims of the moenergies equal to 2 x homos+11? ... ok testmosyms (test.data.testSPun.JaguarSPunTest.testmosyms) Are the dims of the mosyms equals to 2 x nmo? ... ok testnatom (test.data.testSPun.JaguarSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... skipped 'The parser is still being developed so we skip this test' testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'The parser is still being developed so we skip this test' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_sphf_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped '?' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/dvb_sphf_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped '?' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_un_sp_ks.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_un_sp_ks.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'ORCA has no support for symmetry yet' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'ORCA has no support for symmetry yet' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'ORCA has no support for symmetry yet' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rohf.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_uhf.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_uks.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rohf.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_uhf.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_uks.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole5.9/dvb_un_sp/alpha,dvb_un_sp/beta,dvb_un_sp/basis,dvb_un_sp/control,dvb_un_sp/dscf.out,dvb_un_sp/coord,dvb_un_sp/gradient: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_td.adfout: Customized time-dependent DFT unittest *** testenergies (test.data.testTD.ADFTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.ADFTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.ADFTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.ADFTDDFTTest.testsecs) Is the sum of etsecs close to 1? ... ok testsecs_transition (test.data.testTD.ADFTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.ADFTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/dvb_td.adfout: Customized time-dependent DFT unittest *** testenergies (test.data.testTD.ADFTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.ADFTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.ADFTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.ADFTDDFTTest.testsecs) Is the sum of etsecs close to 1? ... ok testsecs_transition (test.data.testTD.ADFTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.ADFTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.DALTONTDTest.testenergies) ... ok testoscs (test.data.testTD.DALTONTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.DALTONTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.DALTONTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.DALTONTDTest.testsecs_transition) ... skipped 'This is true for calculations without symmetry, but not with?' testsymsnumber (test.data.testTD.DALTONTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.DALTONTDTest.testenergies) ... ok testoscs (test.data.testTD.DALTONTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.DALTONTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.DALTONTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.DALTONTDTest.testsecs_transition) ... skipped 'This is true for calculations without symmetry, but not with?' testsymsnumber (test.data.testTD.DALTONTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_td.fchk: Generic time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GenericTDTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GenericTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDTest.testsecs) ... skipped 'The parser is still being developed so we skip this test' testsecs_transition (test.data.testTD.GenericTDTest.testsecs_transition) ... skipped 'This is true for calculations without symmetry, but not with?' testsymsnumber (test.data.testTD.GenericTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_td.out: Generic time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GenericTDTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GenericTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_td_trplet.out: Generic time-dependent HF/DFT (triplet) unittest *** testenergies (test.data.testTD.GenericTDDFTtrpTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDDFTtrpTest.testoscs) Triplet excitations should be disallowed. ... ok testrotatsnumber (test.data.testTD.GenericTDDFTtrpTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDDFTtrpTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDDFTtrpTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDDFTtrpTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GAMESSUSTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.GAMESSUSTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GAMESSUSTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GAMESSUSTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.GAMESSUSTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GAMESSUSTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GAMESSUSTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.GAMESSUSTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GAMESSUSTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GAMESSUSTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.GAMESSUSTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GAMESSUSTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_td_trplet.out: Generic time-dependent HF/DFT (triplet) unittest *** testenergies (test.data.testTD.GenericTDDFTtrpTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDDFTtrpTest.testoscs) Triplet excitations should be disallowed. ... ok testrotatsnumber (test.data.testTD.GenericTDDFTtrpTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDDFTtrpTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDDFTtrpTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDDFTtrpTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_td_trplet.out: Generic time-dependent HF/DFT (triplet) unittest *** testenergies (test.data.testTD.GenericTDDFTtrpTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDDFTtrpTest.testoscs) Triplet excitations should be disallowed. ... ok testrotatsnumber (test.data.testTD.GenericTDDFTtrpTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDDFTtrpTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDDFTtrpTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDDFTtrpTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GaussianTDDFTTest.testenergies) ... ok testetdipsshape (test.data.testTD.GaussianTDDFTTest.testetdipsshape) Is the shape of etdips correct? ... ok testetmagdipsshape (test.data.testTD.GaussianTDDFTTest.testetmagdipsshape) Is the shape of etmagdips correct? ... ok testetveldipsshape (test.data.testTD.GaussianTDDFTTest.testetveldipsshape) Is the shape of etveldips correct? ... ok testoscs (test.data.testTD.GaussianTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GaussianTDDFTTest.testrotatsnumber) Is the length of etrotats correct? ... ok testsecs (test.data.testTD.GaussianTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.GaussianTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GaussianTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 9 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GaussianTDDFTTest.testenergies) ... ok testetdipsshape (test.data.testTD.GaussianTDDFTTest.testetdipsshape) Is the shape of etdips correct? ... ok testetmagdipsshape (test.data.testTD.GaussianTDDFTTest.testetmagdipsshape) Is the shape of etmagdips correct? ... ok testetveldipsshape (test.data.testTD.GaussianTDDFTTest.testetveldipsshape) Is the shape of etveldips correct? ... ok testoscs (test.data.testTD.GaussianTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GaussianTDDFTTest.testrotatsnumber) Is the length of etrotats correct? ... ok testsecs (test.data.testTD.GaussianTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.GaussianTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GaussianTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 9 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.JaguarTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.JaguarTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.JaguarTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.JaguarTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.JaguarTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.JaguarTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem7.0/dvb_td.out: Generic time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GenericTDTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GenericTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.OrcaTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.OrcaTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaTDDFTTest.testrotatsnumber) ... ok testsecs (test.data.testTD.OrcaTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.OrcaTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.OrcaTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.OrcaTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.OrcaTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaTDDFTTest.testrotatsnumber) ... ok testsecs (test.data.testTD.OrcaTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.OrcaTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.OrcaTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.OrcaTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.OrcaTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaTDDFTTest.testrotatsnumber) ... ok testsecs (test.data.testTD.OrcaTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.OrcaTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.OrcaTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_rocis.out: Customized test for ROCIS *** testTransprop (test.data.testTD.OrcaROCISTest.testTransprop) Check the number of spectra parsed ... ok testenergies (test.data.testTD.OrcaROCISTest.testenergies) ... ok testoscs (test.data.testTD.OrcaROCISTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaROCISTest.testrotatsnumber) ROCIS does not calculate rotatory strengths ... ok testsecs (test.data.testTD.OrcaROCISTest.testsecs) ROCIS does not form singly excited configurations (secs) ... ok testsecs_transition (test.data.testTD.OrcaROCISTest.testsecs_transition) ROCIS does not form singly excited configurations (secs) ... ok testsymsnumber (test.data.testTD.OrcaROCISTest.testsymsnumber) ORCA ROCIS has no symmetry ... ok ---------------------------------------------------------------------- Ran 7 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_rocis.out: Customized test for ROCIS *** testTransprop (test.data.testTD.OrcaROCISTest.testTransprop) Check the number of spectra parsed ... ok testenergies (test.data.testTD.OrcaROCISTest.testenergies) ... ok testoscs (test.data.testTD.OrcaROCISTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaROCISTest.testrotatsnumber) ROCIS does not calculate rotatory strengths ... ok testsecs (test.data.testTD.OrcaROCISTest.testsecs) ROCIS does not form singly excited configurations (secs) ... ok testsecs_transition (test.data.testTD.OrcaROCISTest.testsecs_transition) ROCIS does not form singly excited configurations (secs) ... ok testsymsnumber (test.data.testTD.OrcaROCISTest.testsymsnumber) ORCA ROCIS has no symmetry ... ok ---------------------------------------------------------------------- Ran 7 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_rocis.out: Customized test for ROCIS *** testTransprop (test.data.testTD.OrcaROCISTest.testTransprop) Check the number of spectra parsed ... ok testenergies (test.data.testTD.OrcaROCISTest.testenergies) ... ok testoscs (test.data.testTD.OrcaROCISTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaROCISTest.testrotatsnumber) ROCIS does not calculate rotatory strengths ... ok testsecs (test.data.testTD.OrcaROCISTest.testsecs) ROCIS does not form singly excited configurations (secs) ... ok testsecs_transition (test.data.testTD.OrcaROCISTest.testsecs_transition) ROCIS does not form singly excited configurations (secs) ... ok testsymsnumber (test.data.testTD.OrcaROCISTest.testsymsnumber) ORCA ROCIS has no symmetry ... ok ---------------------------------------------------------------------- Ran 7 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.QChemTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.QChemTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.QChemTDDFTTest.testrotatsnumber) ... skipped 'Q-Chem cannot calculate rotatory strengths' testsecs (test.data.testTD.QChemTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.QChemTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.QChemTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.QChemTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.QChemTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.QChemTDDFTTest.testrotatsnumber) ... skipped 'Q-Chem cannot calculate rotatory strengths' testsecs (test.data.testTD.QChemTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.QChemTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.QChemTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_TD/basis,CO_TD/control,CO_TD/mos,CO_TD/dscf.out,CO_TD/escf.out,CO_TD/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDTest.testenergies) ... ok testoscs (test.data.testTD.TurbomoleTDTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.TurbomoleTDTest.testrotatsnumber) ... ok testsecs (test.data.testTD.TurbomoleTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_TD_trip/basis,CO_TD_trip/control,CO_TD_trip/mos,CO_TD_trip/dscf.out,CO_TD_trip/escf.out,CO_TD_trip/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDTripTest.testenergies) ... ok testoscs (test.data.testTD.TurbomoleTDTripTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.TurbomoleTDTripTest.testrotatsnumber) ... ok testsecs (test.data.testTD.TurbomoleTDTripTest.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDTripTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDTripTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_cc2_TD/basis,CO_cc2_TD/control,CO_cc2_TD/mos,CO_cc2_TD/dscf.out,CO_cc2_TD/ricc2.out,CO_cc2_TD/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDTest.testenergies) ... ok testoscs (test.data.testTD.TurbomoleTDTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.TurbomoleTDTest.testrotatsnumber) ... skipped 'Rotatory strengths are not currently available for ricc2' testsecs (test.data.testTD.TurbomoleTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_adc2_TD/basis,CO_adc2_TD/control,CO_adc2_TD/mos,CO_adc2_TD/CO.log,CO_adc2_TD/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDADC2Test.testenergies) ... ok testoscs (test.data.testTD.TurbomoleTDADC2Test.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.TurbomoleTDADC2Test.testrotatsnumber) ... skipped 'Rotatory strengths are not currently available for ricc2' testsecs (test.data.testTD.TurbomoleTDADC2Test.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDADC2Test.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDADC2Test.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_cc2_TD_trip/basis,CO_cc2_TD_trip/control,CO_cc2_TD_trip/mos,CO_cc2_TD_trip/dscf.out,CO_cc2_TD_trip/ricc2.out,CO_cc2_TD_trip/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDCC2TripTest.testenergies) Is the l_max reasonable? ... ok testoscs (test.data.testTD.TurbomoleTDCC2TripTest.testoscs) ... skipped "Oscillator strengths are not available for triplets with Turbomole's ricc2" testrotatsnumber (test.data.testTD.TurbomoleTDCC2TripTest.testrotatsnumber) ... skipped 'Rotatory strengths are not currently available for ricc2' testsecs (test.data.testTD.TurbomoleTDCC2TripTest.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDCC2TripTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDCC2TripTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/CO_TD_delta.log: Generic time-dependent unrestricted HF/DFT unittest *** testenergiesnumber (test.data.testTDun.GenericTDunTest.testenergiesnumber) ... ok testoscsnumber (test.data.testTDun.GenericTDunTest.testoscsnumber) ... ok testrotatsnumber (test.data.testTDun.GenericTDunTest.testrotatsnumber) ... ok testsecsnumber (test.data.testTDun.GenericTDunTest.testsecsnumber) ... ok testsyms (test.data.testTDun.GenericTDunTest.testsyms) ... ok testsymsnumber (test.data.testTDun.GenericTDunTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/CO_TD_delta.log: Generic time-dependent unrestricted HF/DFT unittest *** testenergiesnumber (test.data.testTDun.GenericTDunTest.testenergiesnumber) ... ok testoscsnumber (test.data.testTDun.GenericTDunTest.testoscsnumber) ... ok testrotatsnumber (test.data.testTDun.GenericTDunTest.testrotatsnumber) ... ok testsecsnumber (test.data.testTDun.GenericTDunTest.testsecsnumber) ... ok testsyms (test.data.testTDun.GenericTDunTest.testsyms) ... ok testsymsnumber (test.data.testTDun.GenericTDunTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_TD_un/basis,CO_TD_un/control,CO_TD_un/alpha,CO_TD_un/beta,CO_TD_un/dscf.out,CO_TD_un/escf.out,CO_TD_un/coord: Customized time-dependent unrestricted HF/DFT unittest *** testenergiesnumber (test.data.testTDun.TurbomoleTDunTest.testenergiesnumber) ... ok testoscsnumber (test.data.testTDun.TurbomoleTDunTest.testoscsnumber) ... ok testrotatsnumber (test.data.testTDun.TurbomoleTDunTest.testrotatsnumber) ... ok testsecsnumber (test.data.testTDun.TurbomoleTDunTest.testsecsnumber) ... ok testsyms (test.data.testTDun.TurbomoleTDunTest.testsyms) ... skipped 'Turbomole etsyms are not available for UHF' testsymsnumber (test.data.testTDun.TurbomoleTDunTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_cc2_TD_un/basis,CO_cc2_TD_un/control,CO_cc2_TD_un/alpha,CO_cc2_TD_un/beta,CO_cc2_TD_un/dscf.out,CO_cc2_TD_un/ricc2.out,CO_cc2_TD_un/coord: Customized time-dependent unrestricted HF/DFT unittest *** testenergiesnumber (test.data.testTDun.TurbomoleTDunTest.testenergiesnumber) ... ok testoscsnumber (test.data.testTDun.TurbomoleTDunTest.testoscsnumber) ... skipped "Oscillator strengths are not available for triplets with Turbomole's ricc2" testrotatsnumber (test.data.testTDun.TurbomoleTDunTest.testrotatsnumber) ... skipped 'Rotatory strengths are not currently available for ricc2' testsecsnumber (test.data.testTDun.TurbomoleTDunTest.testsecsnumber) ... ok testsyms (test.data.testTDun.TurbomoleTDunTest.testsyms) ... skipped 'Turbomole etsyms are not available for UHF' testsymsnumber (test.data.testTDun.TurbomoleTDunTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_ir.adfout: Customized vibrational frequency unittest *** testbasics (test.data.testvib.ADFIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.ADFIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.ADFIRTest.testirintens) ... ok testlengths (test.data.testvib.ADFIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.ADFIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.ADFIRTest.testvibfconsts) ... skipped 'ADF cannot print force constants' testvibrmasses (test.data.testvib.ADFIRTest.testvibrmasses) ... skipped 'ADF cannot print reduced masses' testzeropointcorrection (test.data.testvib.ADFIRTest.testzeropointcorrection) Is the zero-point correction correct? ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/dvb_ir.adfout: Customized vibrational frequency unittest *** testbasics (test.data.testvib.ADFIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.ADFIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.ADFIRTest.testirintens) ... ok testlengths (test.data.testvib.ADFIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.ADFIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.ADFIRTest.testvibfconsts) ... skipped 'ADF cannot print force constants' testvibrmasses (test.data.testvib.ADFIRTest.testvibrmasses) ... skipped 'ADF cannot print reduced masses' testzeropointcorrection (test.data.testvib.ADFIRTest.testzeropointcorrection) Is the zero-point correction correct? ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'DALTON cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'DALTON cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'DALTON cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'DALTON cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'GAMESS-UK cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'GAMESSUK cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'GAMESS-UK cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'GAMESSUK cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.FireflyIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.FireflyIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.FireflyIRTest.testirintens) ... ok testlengths (test.data.testvib.FireflyIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.FireflyIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.FireflyIRTest.testvibfconsts) ... skipped 'GAMESS-US cannot print force constants' testvibrmasses (test.data.testvib.FireflyIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.FireflyIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_ir.out: Customized vibrational frequency unittest *** testatommasses (test.data.testvib.GamessIRTest.testatommasses) Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)? ... ok testbasics (test.data.testvib.GamessIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GamessIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GamessIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GamessIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GamessIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GamessIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GamessIRTest.testirintens) ... ok testlengths (test.data.testvib.GamessIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GamessIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GamessIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GamessIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GamessIRTest.testvibfconsts) ... skipped 'GAMESS-US cannot print force constants' testvibrmasses (test.data.testvib.GamessIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.GamessIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_ir.out: Customized vibrational frequency unittest *** testatommasses (test.data.testvib.GamessIRTest.testatommasses) Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)? ... ok testbasics (test.data.testvib.GamessIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GamessIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GamessIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GamessIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GamessIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GamessIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GamessIRTest.testirintens) ... ok testlengths (test.data.testvib.GamessIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GamessIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GamessIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GamessIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GamessIRTest.testvibfconsts) ... skipped 'GAMESS-US cannot print force constants' testvibrmasses (test.data.testvib.GamessIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.GamessIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.GaussianIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GaussianIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GaussianIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GaussianIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GaussianIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GaussianIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GaussianIRTest.testirintens) ... ok testlengths (test.data.testvib.GaussianIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GaussianIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GaussianIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GaussianIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GaussianIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.GaussianIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.GaussianIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.GaussianIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.GaussianIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GaussianIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GaussianIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GaussianIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GaussianIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GaussianIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GaussianIRTest.testirintens) ... ok testlengths (test.data.testvib.GaussianIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GaussianIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GaussianIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GaussianIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GaussianIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.GaussianIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.GaussianIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.GaussianIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_ir_G16C01.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.GaussianIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GaussianIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GaussianIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GaussianIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GaussianIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GaussianIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GaussianIRTest.testirintens) ... ok testlengths (test.data.testvib.GaussianIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GaussianIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GaussianIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GaussianIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GaussianIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.GaussianIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.GaussianIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.GaussianIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.JaguarIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.JaguarIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.JaguarIRTest.testirintens) ... ok testlengths (test.data.testvib.JaguarIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.JaguarIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.JaguarIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.JaguarIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.JaguarIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.JaguarIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 9 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.JaguarIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.JaguarIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.JaguarIRTest.testirintens) ... ok testlengths (test.data.testvib.JaguarIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.JaguarIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.JaguarIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.JaguarIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.JaguarIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.JaguarIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 9 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.MolcasIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.MolcasIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.MolcasIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.MolcasIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.MolcasIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.MolcasIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.MolcasIRTest.testirintens) ... ok testlengths (test.data.testvib.MolcasIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.MolcasIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.MolcasIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.MolcasIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.MolcasIRTest.testvibfconsts) ... skipped 'Molcas cannot print force constants' testvibrmasses (test.data.testvib.MolcasIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.MolcasIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 14 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_ir.out,dvb_ir.log: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'Molpro cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'Molpro cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/dvb_ir.out,dvb_ir.log: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'Molpro cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'Molpro cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem7.0/dvb_ir.out: Generic imaginary vibrational frequency unittest *** testbasics (test.data.testvib.NWChemIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.NWChemIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.NWChemIRTest.testirintens) ... ok testlengths (test.data.testvib.NWChemIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.NWChemIRTest.testvibdisps) ... skipped 'Not implemented for this parser' testvibfconsts (test.data.testvib.NWChemIRTest.testvibfconsts) ... skipped 'Not implemented for this parser' testvibrmasses (test.data.testvib.NWChemIRTest.testvibrmasses) ... skipped 'Not implemented for this parser' testzeropointcorrection (test.data.testvib.NWChemIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=3) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'ORCA cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'ORCA cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'ORCA cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'ORCA cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'ORCA cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'ORCA cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_ir_rhf.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.Psi4IRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.Psi4IRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.Psi4IRTest.testirintens) ... skipped 'Psi cannot print IR intensities' testlengths (test.data.testvib.Psi4IRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.Psi4IRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.Psi4IRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.Psi4IRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.Psi4IRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_ir_rhf.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.Psi4IRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.Psi4IRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.Psi4IRTest.testirintens) ... skipped 'Psi cannot print IR intensities' testlengths (test.data.testvib.Psi4IRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.Psi4IRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.Psi4IRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.Psi4IRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.Psi4IRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_ir.out: Customized vibrational frequency unittest *** testatommasses (test.data.testvib.QChemIRTest.testatommasses) Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)? ... ok testbasics (test.data.testvib.QChemIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.QChemIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.QChemIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.QChemIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.QChemIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.QChemIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testhessian (test.data.testvib.QChemIRTest.testhessian) Do the frequencies from the Hessian match the printed frequencies? ... ok testirintens (test.data.testvib.QChemIRTest.testirintens) ... ok testlengths (test.data.testvib.QChemIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.QChemIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.QChemIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.QChemIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.QChemIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.QChemIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.QChemIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 16 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_ir.out: Customized vibrational frequency unittest *** testatommasses (test.data.testvib.QChemIRTest.testatommasses) Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)? ... ok testbasics (test.data.testvib.QChemIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.QChemIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.QChemIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.QChemIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.QChemIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.QChemIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testhessian (test.data.testvib.QChemIRTest.testhessian) Do the frequencies from the Hessian match the printed frequencies? ... ok testirintens (test.data.testvib.QChemIRTest.testirintens) ... ok testlengths (test.data.testvib.QChemIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.QChemIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.QChemIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.QChemIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.QChemIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.QChemIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.QChemIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 16 tests in 0.001s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole5.9/dvb_ir/basis,dvb_ir/control,dvb_ir/mos,dvb_ir/aoforce.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.TurbomoleIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.TurbomoleIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.TurbomoleIRTest.testirintens) ... ok testlengths (test.data.testvib.TurbomoleIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.TurbomoleIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.TurbomoleIRTest.testvibfconsts) ... skipped 'Turbomole cannot print force constants' testvibrmasses (test.data.testvib.TurbomoleIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.TurbomoleIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/nh3_ts_ir.out: Generic imaginary vibrational frequency unittest *** testfreqval (test.data.testvib.GenericIRimgTest.testfreqval) Is the lowest freq value negative? ... ok testlengths (test.data.testvib.GenericIRimgTest.testlengths) Are the lengths of vibfreqs and vibirs correct? ... ok testvibdisps (test.data.testvib.GenericIRimgTest.testvibdisps) Are the dimensions of vibdisps consistent with numvib x N x 3 ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/nh3_ts_ir.out: Generic imaginary vibrational frequency unittest *** testfreqval (test.data.testvib.GenericIRimgTest.testfreqval) Is the lowest freq value negative? ... ok testlengths (test.data.testvib.GenericIRimgTest.testlengths) Are the lengths of vibfreqs and vibirs correct? ... ok testvibdisps (test.data.testvib.GenericIRimgTest.testvibdisps) Are the dimensions of vibdisps consistent with numvib x N x 3 ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.DALTONRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.DALTONRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.DALTONRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_raman.out: Generic Raman unittest *** testlengths (test.data.testvib.GenericRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GenericRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GenericRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_raman.out: Generic Raman unittest *** testlengths (test.data.testvib.GenericRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GenericRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GenericRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_raman.out: Generic Raman unittest *** testlengths (test.data.testvib.GenericRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GenericRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GenericRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.GaussianRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GaussianRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GaussianRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.GaussianRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GaussianRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GaussianRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.OrcaRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.OrcaRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.OrcaRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.OrcaRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.OrcaRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.OrcaRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.OrcaRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.OrcaRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.OrcaRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.QChemRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.QChemRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.QChemRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.QChemRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.QChemRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.QChemRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK ********* SUMMARY PER PACKAGE **************** Total Passed Failed Errors Skipped ADF 168 150 0 0 18 DALTON 343 291 0 0 52 FChk 54 35 0 0 19 GAMESS 354 324 0 0 30 GAMESSUK 256 234 0 0 22 Gaussian 372 361 0 0 11 Jaguar 262 225 0 0 37 MOPAC 21 10 0 0 11 Molcas 97 75 0 0 22 Molpro 197 172 0 0 25 NWChem 307 279 0 0 28 ORCA 348 318 0 0 30 Psi4 352 330 0 0 22 QChem 256 242 0 0 14 Turbomole 189 157 0 0 32 ********* SUMMARY OF EVERYTHING ************** TOTAL: 3576 PASSED: 3203 FAILED: 0 ERRORS: 0 SKIPPED: 373 *** Visual tests *** MO energies of optimised dvb ADF2013.01 DALTON2015 Firefly8.0 GAMESS-US2018Gaussian16 Jaguar8.0 Molpro2012 NWChem6.5 ORCA4.2 Psi4-1.3.1 QChem5.4 HOMO -3.3278 -4.0660 -6.3457 -4.0681 -4.1655 -4.1658 -4.0735 -4.1655 -4.0639 -4.1654 -4.1633 LUMO +0.1490 +1.1163 +5.6328 +1.1157 +1.0183 +1.0193 +1.1619 +1.0179 +1.1178 +1.0178 +1.0068 H-L 3.4768 5.1823 11.9785 5.1838 5.1838 5.1851 5.2355 5.1834 5.1817 5.1833 5.1702 + RPM_EC=0 ++ jobs -p + exit 0 Processing files: python3-cclib-1.7.1-7.20220618git8e6892a5.fc40.noarch Executing(%doc): /bin/sh -e /var/tmp/rpm-tmp.xQkCZF + umask 022 + cd /builddir/build/BUILD + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + DOCDIR=/builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/share/doc/python3-cclib + export LC_ALL= + LC_ALL= + export DOCDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/share/doc/python3-cclib + cp -pr /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/CHANGELOG /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/share/doc/python3-cclib + cp -pr /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/ANNOUNCE /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/share/doc/python3-cclib + cp -pr /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/THANKS /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/share/doc/python3-cclib + RPM_EC=0 ++ jobs -p + exit 0 Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.ZLFeb7 + umask 022 + cd /builddir/build/BUILD + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + LICENSEDIR=/builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/share/licenses/python3-cclib + export LC_ALL= + LC_ALL= + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/share/licenses/python3-cclib + cp -pr /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/LICENSE /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64/usr/share/licenses/python3-cclib + RPM_EC=0 ++ jobs -p + exit 0 Provides: python-cclib = 1.7.1-7.20220618git8e6892a5.fc40 python3-cclib = 1.7.1-7.20220618git8e6892a5.fc40 python3.12-cclib = 1.7.1-7.20220618git8e6892a5.fc40 python3.12dist(cclib) = 1.7.1 python3dist(cclib) = 1.7.1 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) = 3.12 python3.12dist(numpy) python3.12dist(packaging) >= 19 python3.12dist(periodictable) python3.12dist(scipy) >= 1.2 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64 Wrote: /builddir/build/RPMS/python3-cclib-1.7.1-7.20220618git8e6892a5.fc40.noarch.rpm Executing(%clean): /bin/sh -e /var/tmp/rpm-tmp.vHpmvs + umask 022 + cd /builddir/build/BUILD + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + /usr/bin/rm -rf /builddir/build/BUILDROOT/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.aarch64 + RPM_EC=0 ++ jobs -p + exit 0 Executing(rmbuild): /bin/sh -e /var/tmp/rpm-tmp.HULjdF + umask 022 + cd /builddir/build/BUILD + rm -rf /builddir/build/BUILD/cclib-8e6892a562b7916a465a808e2fce43ca7688592b-SPECPARTS + rm -rf cclib-8e6892a562b7916a465a808e2fce43ca7688592b cclib-8e6892a562b7916a465a808e2fce43ca7688592b.gemspec + RPM_EC=0 ++ jobs -p + exit 0 Finish: rpmbuild python-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm Finish: build phase for python-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-39-aarch64-1706236529.351034/root/var/log/dnf.rpm.log /var/lib/mock/fedora-39-aarch64-1706236529.351034/root/var/log/dnf.librepo.log /var/lib/mock/fedora-39-aarch64-1706236529.351034/root/var/log/dnf.log INFO: Done(/var/lib/copr-rpmbuild/results/python-cclib-1.7.1-7.20220618git8e6892a5.fc40.src.rpm) Config(child) 0 minutes 26 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-cclib", "epoch": null, "version": "1.7.1", "release": "7.20220618git8e6892a5.fc40", "arch": "noarch" }, { "name": "python-cclib", "epoch": null, "version": "1.7.1", "release": "7.20220618git8e6892a5.fc40", "arch": "src" } ] } RPMResults finished