Warning: Permanently added '140.211.168.184' (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/7570172-fedora-39-ppc64le --chroot fedora-39-ppc64le Version: 0.73 PID: 15441 Logging PID: 15442 Task: {'allow_user_ssh': False, 'appstream': False, 'background': True, 'build_id': 7570172, 'buildroot_pkgs': [], 'chroot': 'fedora-39-ppc64le', 'enable_net': False, 'fedora_review': False, 'git_hash': '51b117c45c6e123d121d74572e04986256d747a1', 'git_repo': 'https://copr-dist-git.fedorainfracloud.org/git/psimovec/python3-scipy-1.11.1/python-cclib', 'isolation': 'default', 'memory_reqs': 2048, 'package_name': 'python-cclib', 'package_version': '1.7.1-8.20220618git8e6892a5', 'project_dirname': 'python3-scipy-1.11.1', 'project_name': 'python3-scipy-1.11.1', 'project_owner': 'psimovec', 'repo_priority': None, 'repos': [{'baseurl': 'https://download.copr.fedorainfracloud.org/results/psimovec/python3-scipy-1.11.1/fedora-39-ppc64le/', '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/python3-scipy-1.11.1--https://src.fedoraproject.org/user/ksurma', 'source_json': {}, 'source_type': None, 'ssh_public_keys': None, 'submitter': 'https://src.fedoraproject.org/user/ksurma', 'tags': [], 'task_id': '7570172-fedora-39-ppc64le', 'timeout': 18000, 'uses_devel_repo': False, 'with_opts': [], 'without_opts': []} Running: git clone https://copr-dist-git.fedorainfracloud.org/git/psimovec/python3-scipy-1.11.1/python-cclib /var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/python-cclib --depth 500 --no-single-branch --recursive cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/psimovec/python3-scipy-1.11.1/python-cclib', '/var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/python-cclib', '--depth', '500', '--no-single-branch', '--recursive'] cwd: . rc: 0 stdout: stderr: Cloning into '/var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/python-cclib'... Running: git checkout 51b117c45c6e123d121d74572e04986256d747a1 -- cmd: ['git', 'checkout', '51b117c45c6e123d121d74572e04986256d747a1', '--'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/python-cclib rc: 0 stdout: stderr: Note: switching to '51b117c45c6e123d121d74572e04986256d747a1'. 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 51b117c automatic import of python-cclib Running: copr-distgit-client sources /usr/bin/tail: /var/lib/copr-rpmbuild/main.log: file truncated cwd: /var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/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/python3-scipy-1.11.1/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 100 40.4M 100 40.4M 0 0 22.4M 0 0:00:01 0:00:01 --:--:-- 22.4M INFO: Reading stdout from command: md5sum cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz Running (timeout=18000): unbuffer mock --spec /var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/python-cclib/python-cclib.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/python-cclib --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1717871988.770778 -r /var/lib/copr-rpmbuild/results/configs/child.cfg INFO: mock.py version 5.6 starting (python version = 3.12.1, NVR = mock-5.6-1.fc39), args: /usr/libexec/mock/mock --spec /var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/python-cclib/python-cclib.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/python-cclib --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1717871988.770778 -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-o6lg3vmx/python-cclib/python-cclib.spec) Config(fedora-39-ppc64le) Start: clean chroot Finish: clean chroot Mock Version: 5.6 INFO: Mock Version: 5.6 Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-39-ppc64le-bootstrap-1717871988.770778/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-ppc64le-bootstrap-1717871988.770778/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/8e9ba61726183b2dee126981ecba380f5c226452b7831dd8bdffcd5ab0fe592f/merged INFO: umounting image registry.fedoraproject.org/fedora:39 (/var/lib/containers/storage/overlay/8e9ba61726183b2dee126981ecba380f5c226452b7831dd8bdffcd5ab0fe592f/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 1.1 MB/s | 1.3 MB 00:01 Additional repo http_kojipkgs_fedoraproject_org 18 MB/s | 73 MB 00:03 fedora 17 MB/s | 83 MB 00:04 updates 9.4 MB/s | 35 MB 00:03 Last metadata expiration check: 0:00:01 ago on Sat Jun 8 18:43:08 2024. Package python3-dnf-4.19.2-1.fc39.noarch is already installed. Dependencies resolved. ========================================================================================================================== Package Arch Version Repository Size ========================================================================================================================== Installing: dnf5 ppc64le 5.2.3.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 685 k replacing dnf.noarch 4.19.2-1.fc39 replacing yum.noarch 4.19.2-1.fc39 python3-dnf-plugins-core noarch 4.7.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 302 k Upgrading: dnf-data noarch 4.20.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 39 k libstdc++ ppc64le 14.1.1-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.0 M python3-dnf noarch 4.20.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 580 k Installing dependencies: dbus-libs ppc64le 1:1.14.10-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 176 k fmt ppc64le 10.2.1-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 147 k libdnf5 ppc64le 5.2.3.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.0 M libdnf5-cli ppc64le 5.2.3.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 313 k python3-dateutil noarch 1:2.8.2-13.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 345 k python3-dbus ppc64le 1.3.2-6.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 149 k python3-distro noarch 1.9.0-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 45 k python3-six noarch 1.16.0-14.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k python3-systemd ppc64le 235-9.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 101 k sdbus-cpp ppc64le 1.5.0-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 109 k Transaction Summary ========================================================================================================================== Install 12 Packages Upgrade 3 Packages Total download size: 5.0 M Downloading Packages: (1/15): fmt-10.2.1-4.fc41.ppc64le.rpm 212 kB/s | 147 kB 00:00 (2/15): dbus-libs-1.14.10-3.fc40.ppc64le.rpm 253 kB/s | 176 kB 00:00 (3/15): dnf5-5.2.3.0-1.fc41.ppc64le.rpm 855 kB/s | 685 kB 00:00 (4/15): libdnf5-cli-5.2.3.0-1.fc41.ppc64le.rpm 1.4 MB/s | 313 kB 00:00 (5/15): python3-dateutil-2.8.2-13.fc40.noarch.r 2.3 MB/s | 345 kB 00:00 (6/15): libdnf5-5.2.3.0-1.fc41.ppc64le.rpm 2.9 MB/s | 1.0 MB 00:00 (7/15): python3-dbus-1.3.2-6.fc40.ppc64le.rpm 1.0 MB/s | 149 kB 00:00 (8/15): python3-distro-1.9.0-3.fc40.noarch.rpm 313 kB/s | 45 kB 00:00 (9/15): python3-dnf-plugins-core-4.7.0-1.fc41.n 2.0 MB/s | 302 kB 00:00 (10/15): python3-six-1.16.0-14.fc40.noarch.rpm 280 kB/s | 41 kB 00:00 (11/15): python3-systemd-235-9.fc40.ppc64le.rpm 695 kB/s | 101 kB 00:00 (12/15): sdbus-cpp-1.5.0-2.fc41.ppc64le.rpm 751 kB/s | 109 kB 00:00 (13/15): dnf-data-4.20.0-1.fc41.noarch.rpm 272 kB/s | 39 kB 00:00 (14/15): libstdc++-14.1.1-4.fc41.ppc64le.rpm 4.5 MB/s | 1.0 MB 00:00 (15/15): python3-dnf-4.20.0-1.fc41.noarch.rpm 3.8 MB/s | 580 kB 00:00 -------------------------------------------------------------------------------- Total 3.3 MB/s | 5.0 MB 00:01 Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Preparing : 1/1 Upgrading : libstdc++-14.1.1-4.fc41.ppc64le 1/20 Installing : fmt-10.2.1-4.fc41.ppc64le 2/20 Installing : libdnf5-5.2.3.0-1.fc41.ppc64le 3/20 warning: /etc/dnf/dnf.conf created as /etc/dnf/dnf.conf.rpmnew Installing : libdnf5-cli-5.2.3.0-1.fc41.ppc64le 4/20 Upgrading : dnf-data-4.20.0-1.fc41.noarch 5/20 Upgrading : python3-dnf-4.20.0-1.fc41.noarch 6/20 Installing : sdbus-cpp-1.5.0-2.fc41.ppc64le 7/20 Installing : python3-systemd-235-9.fc40.ppc64le 8/20 Installing : python3-six-1.16.0-14.fc40.noarch 9/20 Installing : python3-dateutil-1:2.8.2-13.fc40.noarch 10/20 Installing : python3-distro-1.9.0-3.fc40.noarch 11/20 Installing : dbus-libs-1:1.14.10-3.fc40.ppc64le 12/20 Installing : python3-dbus-1.3.2-6.fc40.ppc64le 13/20 Installing : python3-dnf-plugins-core-4.7.0-1.fc41.noarch 14/20 Installing : dnf5-5.2.3.0-1.fc41.ppc64le 15/20 Obsoleting : yum-4.19.2-1.fc39.noarch 16/20 Running scriptlet: dnf-4.19.2-1.fc39.noarch 17/20 Obsoleting : dnf-4.19.2-1.fc39.noarch 17/20 warning: directory /var/cache/dnf: remove failed: Device or resource busy Running scriptlet: dnf-4.19.2-1.fc39.noarch 17/20 Cleanup : python3-dnf-4.19.2-1.fc39.noarch 18/20 Cleanup : dnf-data-4.19.2-1.fc39.noarch 19/20 Cleanup : libstdc++-13.3.1-1.fc39.ppc64le 20/20 Running scriptlet: libstdc++-13.3.1-1.fc39.ppc64le 20/20 Verifying : dbus-libs-1:1.14.10-3.fc40.ppc64le 1/20 Verifying : dnf5-5.2.3.0-1.fc41.ppc64le 2/20 Verifying : dnf-4.19.2-1.fc39.noarch 3/20 Verifying : yum-4.19.2-1.fc39.noarch 4/20 Verifying : fmt-10.2.1-4.fc41.ppc64le 5/20 Verifying : libdnf5-5.2.3.0-1.fc41.ppc64le 6/20 Verifying : libdnf5-cli-5.2.3.0-1.fc41.ppc64le 7/20 Verifying : python3-dateutil-1:2.8.2-13.fc40.noarch 8/20 Verifying : python3-dbus-1.3.2-6.fc40.ppc64le 9/20 Verifying : python3-distro-1.9.0-3.fc40.noarch 10/20 Verifying : python3-dnf-plugins-core-4.7.0-1.fc41.noarch 11/20 Verifying : python3-six-1.16.0-14.fc40.noarch 12/20 Verifying : python3-systemd-235-9.fc40.ppc64le 13/20 Verifying : sdbus-cpp-1.5.0-2.fc41.ppc64le 14/20 Verifying : dnf-data-4.20.0-1.fc41.noarch 15/20 Verifying : dnf-data-4.19.2-1.fc39.noarch 16/20 Verifying : libstdc++-14.1.1-4.fc41.ppc64le 17/20 Verifying : libstdc++-13.3.1-1.fc39.ppc64le 18/20 Verifying : python3-dnf-4.20.0-1.fc41.noarch 19/20 Verifying : python3-dnf-4.19.2-1.fc39.noarch 20/20 Upgraded: dnf-data-4.20.0-1.fc41.noarch libstdc++-14.1.1-4.fc41.ppc64le python3-dnf-4.20.0-1.fc41.noarch Installed: dbus-libs-1:1.14.10-3.fc40.ppc64le dnf5-5.2.3.0-1.fc41.ppc64le fmt-10.2.1-4.fc41.ppc64le libdnf5-5.2.3.0-1.fc41.ppc64le libdnf5-cli-5.2.3.0-1.fc41.ppc64le python3-dateutil-1:2.8.2-13.fc40.noarch python3-dbus-1.3.2-6.fc40.ppc64le python3-distro-1.9.0-3.fc40.noarch python3-dnf-plugins-core-4.7.0-1.fc41.noarch python3-six-1.16.0-14.fc40.noarch python3-systemd-235-9.fc40.ppc64le sdbus-cpp-1.5.0-2.fc41.ppc64le 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-ppc64le-1717871988.770778/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-4.19.1.1-1.fc39.ppc64le rpm-sequoia-1.6.0-3.fc39.ppc64le python3-dnf-4.20.0-1.fc41.noarch python3-dnf-plugins-core-4.7.0-1.fc41.noarch dnf5-5.2.3.0-1.fc41.ppc64le Start: installing minimal buildroot with dnf No matches found for the following disable plugin patterns: local, spacewalk, versionlock Copr repository 1.2 MB/s | 1.3 MB 00:01 Additional repo http_kojipkgs_fedoraproject_org 17 MB/s | 73 MB 00:04 fedora 6.0 MB/s | 83 MB 00:14 updates 13 MB/s | 35 MB 00:02 Last metadata expiration check: 0:00:01 ago on Sat Jun 8 18:45:16 2024. Dependencies resolved. ============================================================================================================================================= Package Arch Version Repository Size ============================================================================================================================================= Installing group/module packages: bash ppc64le 5.2.26-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.9 M bzip2 ppc64le 1.0.8-18.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 53 k coreutils ppc64le 9.5-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.3 M cpio ppc64le 2.15-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 293 k diffutils ppc64le 3.10-5.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 410 k fedora-release-common noarch 41-0.13 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 22 k findutils ppc64le 1:4.10.0-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 579 k gawk ppc64le 5.3.0-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.1 M glibc-minimal-langpack ppc64le 2.39.9000-18.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 112 k grep ppc64le 3.11-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 299 k gzip ppc64le 1.13-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 168 k info ppc64le 7.1-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 201 k patch ppc64le 2.7.6-24.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 142 k redhat-rpm-config noarch 292-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 75 k rpm-build ppc64le 4.19.91-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 78 k sed ppc64le 4.9-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 314 k shadow-utils ppc64le 2:4.15.1-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.3 M tar ppc64le 2:1.35-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 874 k unzip ppc64le 6.0-63.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 191 k util-linux ppc64le 2.40.1-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.3 M which ppc64le 2.21-41.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 43 k xz ppc64le 1:5.4.6-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 535 k Installing dependencies: add-determinism-nopython ppc64le 0.2.0-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 894 k alternatives ppc64le 1.27-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 43 k ansible-srpm-macros noarch 1-15.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 21 k audit-libs ppc64le 4.0.1-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 142 k authselect 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2.1.6-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 79 k zstd ppc64le 1.5.6-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 502 k Installing Groups: Buildsystem building group Transaction Summary ============================================================================================================================================= Install 155 Packages Total download size: 56 M Installed size: 325 M Downloading Packages: (1/155): ansible-srpm-macros-1-15.fc41.noarch.r 48 kB/s | 21 kB 00:00 (2/155): alternatives-1.27-1.fc41.ppc64le.rpm 80 kB/s | 43 kB 00:00 (3/155): audit-libs-4.0.1-2.fc41.ppc64le.rpm 494 kB/s | 142 kB 00:00 (4/155): authselect-1.5.0-5.fc41.ppc64le.rpm 657 kB/s | 142 kB 00:00 (5/155): add-determinism-nopython-0.2.0-9.fc41. 1.1 MB/s | 894 kB 00:00 (6/155): basesystem-11-20.fc40.noarch.rpm 50 kB/s | 7.2 kB 00:00 (7/155): authselect-libs-1.5.0-5.fc41.ppc64le.r 965 kB/s | 210 kB 00:00 (8/155): build-reproducibility-srpm-macros-0.2. 63 kB/s | 9.1 kB 00:00 (9/155): bash-5.2.26-3.fc40.ppc64le.rpm 5.1 MB/s | 1.9 MB 00:00 (10/155): bzip2-1.0.8-18.fc40.ppc64le.rpm 363 kB/s | 53 kB 00:00 (11/155): bzip2-libs-1.0.8-18.fc40.ppc64le.rpm 322 kB/s | 47 kB 00:00 (12/155): binutils-2.42.50-14.fc41.ppc64le.rpm 11 MB/s | 6.4 MB 00:00 (13/155): ca-certificates-2023.2.62_v7.0.401-6. 3.4 MB/s | 862 kB 00:00 (14/155): coreutils-9.5-2.fc41.ppc64le.rpm 8.0 MB/s | 1.3 MB 00:00 (15/155): cpio-2.15-1.fc40.ppc64le.rpm 1.9 MB/s | 293 kB 00:00 (16/155): cracklib-2.9.11-5.fc40.ppc64le.rpm 568 kB/s | 84 kB 00:00 (17/155): coreutils-common-9.5-2.fc41.ppc64le.r 9.2 MB/s | 2.1 MB 00:00 (18/155): crypto-policies-20240521-1.gitf71d135 447 kB/s | 65 kB 00:00 (19/155): curl-8.8.0-1.fc41.ppc64le.rpm 2.0 MB/s | 307 kB 00:00 (20/155): cyrus-sasl-lib-2.1.28-22.fc41.ppc64le 5.5 MB/s | 883 kB 00:00 (21/155): debugedit-5.0-16.fc41.ppc64le.rpm 541 kB/s | 82 kB 00:00 (22/155): diffutils-3.10-5.fc40.ppc64le.rpm 2.7 MB/s | 410 kB 00:00 (23/155): dwz-0.15-6.fc40.ppc64le.rpm 974 kB/s | 144 kB 00:00 (24/155): ed-1.20.2-1.fc41.ppc64le.rpm 577 kB/s | 85 kB 00:00 (25/155): efi-srpm-macros-5-11.fc40.noarch.rpm 155 kB/s | 22 kB 00:00 (26/155): elfutils-0.191-7.fc41.ppc64le.rpm 3.6 MB/s | 557 kB 00:00 (27/155): elfutils-debuginfod-client-0.191-7.fc 276 kB/s | 40 kB 00:00 (28/155): elfutils-default-yama-scope-0.191-7.f 93 kB/s | 13 kB 00:00 (29/155): elfutils-libelf-0.191-7.fc41.ppc64le. 1.5 MB/s | 218 kB 00:00 (30/155): elfutils-libs-0.191-7.fc41.ppc64le.rp 2.0 MB/s | 296 kB 00:00 (31/155): fedora-gpg-keys-41-0.2.noarch.rpm 834 kB/s | 122 kB 00:00 (32/155): fedora-release-41-0.13.noarch.rpm 79 kB/s | 11 kB 00:00 (33/155): fedora-release-common-41-0.13.noarch. 154 kB/s | 22 kB 00:00 (34/155): fedora-release-identity-basic-41-0.13 85 kB/s | 12 kB 00:00 (35/155): fedora-repos-41-0.2.noarch.rpm 65 kB/s | 9.3 kB 00:00 (36/155): fedora-repos-rawhide-41-0.2.noarch.rp 62 kB/s | 8.9 kB 00:00 (37/155): file-5.45-5.fc41.ppc64le.rpm 342 kB/s | 50 kB 00:00 (38/155): file-libs-5.45-5.fc41.ppc64le.rpm 4.9 MB/s | 775 kB 00:00 (39/155): filesystem-3.18-9.fc41.ppc64le.rpm 6.8 MB/s | 1.1 MB 00:00 (40/155): findutils-4.10.0-2.fc41.ppc64le.rpm 2.5 MB/s | 579 kB 00:00 (41/155): fonts-srpm-macros-2.0.5-15.fc41.noarc 185 kB/s | 27 kB 00:00 (42/155): forge-srpm-macros-0.3.1-1.fc41.noarch 131 kB/s | 19 kB 00:00 (43/155): fpc-srpm-macros-1.3-12.fc40.noarch.rp 54 kB/s | 7.8 kB 00:00 (44/155): gawk-5.3.0-3.fc40.ppc64le.rpm 7.0 MB/s | 1.1 MB 00:00 (45/155): gdbm-1.23-6.fc40.ppc64le.rpm 1.0 MB/s | 154 kB 00:00 (46/155): gdbm-libs-1.23-6.fc40.ppc64le.rpm 417 kB/s | 62 kB 00:00 (47/155): ghc-srpm-macros-1.9.1-1.fc41.noarch.r 62 kB/s | 9.0 kB 00:00 (48/155): gdb-minimal-14.2-9.fc41.ppc64le.rpm 9.4 MB/s | 4.3 MB 00:00 (49/155): glibc-2.39.9000-18.fc41.ppc64le.rpm 14 MB/s | 3.5 MB 00:00 (50/155): glibc-common-2.39.9000-18.fc41.ppc64l 2.4 MB/s | 407 kB 00:00 (51/155): glibc-minimal-langpack-2.39.9000-18.f 761 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rust-srpm-macros-26.3-1.fc41.noarch. 86 kB/s | 13 kB 00:00 (138/155): sed-4.9-1.fc40.ppc64le.rpm 2.1 MB/s | 314 kB 00:00 (139/155): rpm-sequoia-1.6.0-3.fc41.ppc64le.rpm 3.1 MB/s | 930 kB 00:00 (140/155): setup-2.15.0-4.fc41.noarch.rpm 1.0 MB/s | 148 kB 00:00 (141/155): shadow-utils-4.15.1-5.fc41.ppc64le.r 8.2 MB/s | 1.3 MB 00:00 (142/155): sqlite-libs-3.46.0-1.fc41.ppc64le.rp 5.3 MB/s | 824 kB 00:00 (143/155): systemd-libs-256~rc4-2.fc41.ppc64le. 5.0 MB/s | 776 kB 00:00 (144/155): tar-1.35-3.fc40.ppc64le.rpm 5.6 MB/s | 874 kB 00:00 (145/155): unzip-6.0-63.fc40.ppc64le.rpm 1.3 MB/s | 191 kB 00:00 (146/155): util-linux-2.40.1-1.fc41.ppc64le.rpm 8.0 MB/s | 1.3 MB 00:00 (147/155): util-linux-core-2.40.1-1.fc41.ppc64l 3.5 MB/s | 564 kB 00:00 (148/155): which-2.21-41.fc40.ppc64le.rpm 298 kB/s | 43 kB 00:00 (149/155): xxhash-libs-0.8.2-2.fc40.ppc64le.rpm 257 kB/s | 37 kB 00:00 (150/155): xz-5.4.6-3.fc41.ppc64le.rpm 3.5 MB/s | 535 kB 00:00 (151/155): xz-libs-5.4.6-3.fc41.ppc64le.rpm 844 kB/s | 122 kB 00:00 (152/155): zig-srpm-macros-1-2.fc40.noarch.rpm 56 kB/s | 8.0 kB 00:00 (153/155): zip-3.0-40.fc40.ppc64le.rpm 1.8 MB/s | 274 kB 00:00 (154/155): zlib-ng-compat-2.1.6-6.fc41.ppc64le. 547 kB/s | 79 kB 00:00 (155/155): zstd-1.5.6-1.fc41.ppc64le.rpm 3.3 MB/s | 502 kB 00:00 -------------------------------------------------------------------------------- Total 6.3 MB/s | 56 MB 00:08 Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Running scriptlet: filesystem-3.18-9.fc41.ppc64le 1/1 Preparing : 1/1 Installing : libgcc-14.1.1-4.fc41.ppc64le 1/155 Running scriptlet: libgcc-14.1.1-4.fc41.ppc64le 1/155 Installing : crypto-policies-20240521-1.gitf71d135.fc41.noarc 2/155 Running scriptlet: crypto-policies-20240521-1.gitf71d135.fc41.noarc 2/155 Installing : fedora-release-identity-basic-41-0.13.noarch 3/155 Installing : fedora-repos-rawhide-41-0.2.noarch 4/155 Installing : fedora-gpg-keys-41-0.2.noarch 5/155 Installing : fedora-repos-41-0.2.noarch 6/155 Installing : fedora-release-common-41-0.13.noarch 7/155 Installing : fedora-release-41-0.13.noarch 8/155 Installing : setup-2.15.0-4.fc41.noarch 9/155 warning: /etc/hosts created as /etc/hosts.rpmnew Running scriptlet: setup-2.15.0-4.fc41.noarch 9/155 Installing : filesystem-3.18-9.fc41.ppc64le 10/155 Installing : basesystem-11-20.fc40.noarch 11/155 Installing : rust-srpm-macros-26.3-1.fc41.noarch 12/155 Installing : 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pcre2-10.43-2.fc41.1.ppc64le 65/155 Installing : libselinux-3.6-4.fc40.ppc64le 66/155 Installing : sed-4.9-1.fc40.ppc64le 67/155 Installing : grep-3.11-8.fc41.ppc64le 68/155 Installing : findutils-1:4.10.0-2.fc41.ppc64le 69/155 Installing : xz-1:5.4.6-3.fc41.ppc64le 70/155 Installing : libmount-2.40.1-1.fc41.ppc64le 71/155 Installing : util-linux-core-2.40.1-1.fc41.ppc64le 72/155 Installing : libsemanage-3.6-3.fc40.ppc64le 73/155 Installing : shadow-utils-2:4.15.1-5.fc41.ppc64le 74/155 Running scriptlet: libutempter-1.2.1-13.fc40.ppc64le 75/155 Installing : libutempter-1.2.1-13.fc40.ppc64le 75/155 Installing : tar-2:1.35-3.fc40.ppc64le 76/155 Installing : zstd-1.5.6-1.fc41.ppc64le 77/155 Installing : libpsl-0.21.5-3.fc40.ppc64le 78/155 Installing : zip-3.0-40.fc40.ppc64le 79/155 Installing : cyrus-sasl-lib-2.1.28-22.fc41.ppc64le 80/155 Installing : gdbm-1:1.23-6.fc40.ppc64le 81/155 Installing : libfdisk-2.40.1-1.fc41.ppc64le 82/155 Installing : add-determinism-nopython-0.2.0-9.fc41.ppc64le 83/155 Installing : build-reproducibility-srpm-macros-0.2.0-9.fc41.n 84/155 Installing : libxml2-2.12.7-1.fc41.ppc64le 85/155 Installing : bzip2-1.0.8-18.fc40.ppc64le 86/155 Installing : sqlite-libs-3.46.0-1.fc41.ppc64le 87/155 Installing : ed-1.20.2-1.fc41.ppc64le 88/155 Installing : patch-2.7.6-24.fc40.ppc64le 89/155 Installing : elfutils-default-yama-scope-0.191-7.fc41.noarch 90/155 Running scriptlet: elfutils-default-yama-scope-0.191-7.fc41.noarch 90/155 Installing : cpio-2.15-1.fc40.ppc64le 91/155 Installing : diffutils-3.10-5.fc40.ppc64le 92/155 Installing : jansson-2.13.1-9.fc40.ppc64le 93/155 Installing : keyutils-libs-1.6.3-3.fc40.ppc64le 94/155 Installing : libbrotli-1.1.0-3.fc40.ppc64le 95/155 Installing : libffi-3.4.6-1.fc41.ppc64le 96/155 Installing : p11-kit-0.25.3-4.fc40.ppc64le 97/155 Installing : p11-kit-trust-0.25.3-4.fc40.ppc64le 98/155 Running scriptlet: p11-kit-trust-0.25.3-4.fc40.ppc64le 98/155 Installing : libgomp-14.1.1-4.fc41.ppc64le 99/155 Installing : libnghttp2-1.62.0-1.fc41.ppc64le 100/155 Installing : libpkgconf-2.1.1-1.fc41.ppc64le 101/155 Installing : pkgconf-2.1.1-1.fc41.ppc64le 102/155 Installing : pkgconf-pkg-config-2.1.1-1.fc41.ppc64le 103/155 Installing : librtas-2.0.6-1.fc41.ppc64le 104/155 Running scriptlet: librtas-2.0.6-1.fc41.ppc64le 104/155 Installing : libtool-ltdl-2.4.7-11.fc41.ppc64le 105/155 Installing : libverto-0.3.2-8.fc40.ppc64le 106/155 Installing : xxhash-libs-0.8.2-2.fc40.ppc64le 107/155 Installing : libssh-config-0.10.6-6.fc41.noarch 108/155 Installing : kernel-srpm-macros-1.0-23.fc41.noarch 109/155 Installing : gnat-srpm-macros-6-5.fc40.noarch 110/155 Installing : ghc-srpm-macros-1.9.1-1.fc41.noarch 111/155 Installing : fpc-srpm-macros-1.3-12.fc40.noarch 112/155 Installing : coreutils-common-9.5-2.fc41.ppc64le 113/155 Installing : openssl-libs-1:3.2.2-1.fc41.ppc64le 114/155 Installing : coreutils-9.5-2.fc41.ppc64le 115/155 Running scriptlet: ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch 116/155 Installing : ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch 116/155 Running scriptlet: ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch 116/155 Installing : krb5-libs-1.21.2-5.fc40.ppc64le 117/155 Installing : libarchive-3.7.4-1.fc41.ppc64le 118/155 Installing : libtirpc-1.3.4-1.rc3.fc41.ppc64le 119/155 Installing : authselect-libs-1.5.0-5.fc41.ppc64le 120/155 Installing : gzip-1.13-1.fc40.ppc64le 121/155 Installing : cracklib-2.9.11-5.fc40.ppc64le 122/155 Installing : libpwquality-1.4.5-9.fc40.ppc64le 123/155 Installing : authselect-1.5.0-5.fc41.ppc64le 124/155 Installing : libnsl2-2.0.1-1.fc40.ppc64le 125/155 Installing : pam-1.6.1-3.fc41.ppc64le 126/155 Installing : libssh-0.10.6-6.fc41.ppc64le 127/155 Installing : libevent-2.1.12-13.fc41.ppc64le 128/155 Installing : openldap-2.6.8-1.fc41.ppc64le 129/155 Installing : libcurl-8.8.0-1.fc41.ppc64le 130/155 Installing : elfutils-libs-0.191-7.fc41.ppc64le 131/155 Installing : elfutils-debuginfod-client-0.191-7.fc41.ppc64le 132/155 Installing : binutils-2.42.50-14.fc41.ppc64le 133/155 Running scriptlet: binutils-2.42.50-14.fc41.ppc64le 133/155 Installing : elfutils-0.191-7.fc41.ppc64le 134/155 Installing : gdb-minimal-14.2-9.fc41.ppc64le 135/155 Installing : debugedit-5.0-16.fc41.ppc64le 136/155 Installing : curl-8.8.0-1.fc41.ppc64le 137/155 Installing : rpm-sequoia-1.6.0-3.fc41.ppc64le 138/155 Installing : rpm-libs-4.19.91-8.fc41.ppc64le 139/155 Running scriptlet: rpm-4.19.91-8.fc41.ppc64le 140/155 Installing : rpm-4.19.91-8.fc41.ppc64le 140/155 Installing : efi-srpm-macros-5-11.fc40.noarch 141/155 Installing : lua-srpm-macros-1-13.fc40.noarch 142/155 Installing : zig-srpm-macros-1-2.fc40.noarch 143/155 Installing : rpm-build-libs-4.19.91-8.fc41.ppc64le 144/155 Installing : ansible-srpm-macros-1-15.fc41.noarch 145/155 Installing : fonts-srpm-macros-1:2.0.5-15.fc41.noarch 146/155 Installing : forge-srpm-macros-0.3.1-1.fc41.noarch 147/155 Installing : go-srpm-macros-3.6.0-1.fc41.noarch 148/155 Installing : python-srpm-macros-3.12-9.fc41.noarch 149/155 Installing : pyproject-srpm-macros-1.12.1-1.fc41.noarch 150/155 Installing : redhat-rpm-config-292-1.fc41.noarch 151/155 Installing : rpm-build-4.19.91-8.fc41.ppc64le 152/155 Installing : util-linux-2.40.1-1.fc41.ppc64le 153/155 Running scriptlet: util-linux-2.40.1-1.fc41.ppc64le 153/155 Installing : which-2.21-41.fc40.ppc64le 154/155 Installing : info-7.1-2.fc40.ppc64le 155/155 Running scriptlet: filesystem-3.18-9.fc41.ppc64le 155/155 Running scriptlet: ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch 155/155 Running scriptlet: authselect-libs-1.5.0-5.fc41.ppc64le 155/155 Running scriptlet: rpm-4.19.91-8.fc41.ppc64le 155/155 Running scriptlet: info-7.1-2.fc40.ppc64le 155/155 Installed: add-determinism-nopython-0.2.0-9.fc41.ppc64le alternatives-1.27-1.fc41.ppc64le ansible-srpm-macros-1-15.fc41.noarch audit-libs-4.0.1-2.fc41.ppc64le authselect-1.5.0-5.fc41.ppc64le authselect-libs-1.5.0-5.fc41.ppc64le basesystem-11-20.fc40.noarch bash-5.2.26-3.fc40.ppc64le binutils-2.42.50-14.fc41.ppc64le build-reproducibility-srpm-macros-0.2.0-9.fc41.noarch bzip2-1.0.8-18.fc40.ppc64le bzip2-libs-1.0.8-18.fc40.ppc64le ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch coreutils-9.5-2.fc41.ppc64le coreutils-common-9.5-2.fc41.ppc64le cpio-2.15-1.fc40.ppc64le cracklib-2.9.11-5.fc40.ppc64le crypto-policies-20240521-1.gitf71d135.fc41.noarch curl-8.8.0-1.fc41.ppc64le cyrus-sasl-lib-2.1.28-22.fc41.ppc64le debugedit-5.0-16.fc41.ppc64le diffutils-3.10-5.fc40.ppc64le dwz-0.15-6.fc40.ppc64le ed-1.20.2-1.fc41.ppc64le efi-srpm-macros-5-11.fc40.noarch elfutils-0.191-7.fc41.ppc64le elfutils-debuginfod-client-0.191-7.fc41.ppc64le elfutils-default-yama-scope-0.191-7.fc41.noarch elfutils-libelf-0.191-7.fc41.ppc64le elfutils-libs-0.191-7.fc41.ppc64le fedora-gpg-keys-41-0.2.noarch fedora-release-41-0.13.noarch fedora-release-common-41-0.13.noarch fedora-release-identity-basic-41-0.13.noarch fedora-repos-41-0.2.noarch fedora-repos-rawhide-41-0.2.noarch file-5.45-5.fc41.ppc64le file-libs-5.45-5.fc41.ppc64le filesystem-3.18-9.fc41.ppc64le findutils-1:4.10.0-2.fc41.ppc64le fonts-srpm-macros-1:2.0.5-15.fc41.noarch forge-srpm-macros-0.3.1-1.fc41.noarch fpc-srpm-macros-1.3-12.fc40.noarch gawk-5.3.0-3.fc40.ppc64le gdb-minimal-14.2-9.fc41.ppc64le gdbm-1:1.23-6.fc40.ppc64le gdbm-libs-1:1.23-6.fc40.ppc64le ghc-srpm-macros-1.9.1-1.fc41.noarch glibc-2.39.9000-18.fc41.ppc64le glibc-common-2.39.9000-18.fc41.ppc64le glibc-gconv-extra-2.39.9000-18.fc41.ppc64le glibc-minimal-langpack-2.39.9000-18.fc41.ppc64le gmp-1:6.3.0-1.fc41.ppc64le gnat-srpm-macros-6-5.fc40.noarch go-srpm-macros-3.6.0-1.fc41.noarch grep-3.11-8.fc41.ppc64le gzip-1.13-1.fc40.ppc64le info-7.1-2.fc40.ppc64le jansson-2.13.1-9.fc40.ppc64le kernel-srpm-macros-1.0-23.fc41.noarch keyutils-libs-1.6.3-3.fc40.ppc64le krb5-libs-1.21.2-5.fc40.ppc64le libacl-2.3.2-1.fc40.ppc64le libarchive-3.7.4-1.fc41.ppc64le libattr-2.5.2-3.fc40.ppc64le libblkid-2.40.1-1.fc41.ppc64le libbrotli-1.1.0-3.fc40.ppc64le libcap-2.70-1.fc41.ppc64le libcap-ng-0.8.5-1.fc41.ppc64le libcom_err-1.47.0-5.fc40.ppc64le libcurl-8.8.0-1.fc41.ppc64le libeconf-0.6.2-2.fc41.ppc64le libevent-2.1.12-13.fc41.ppc64le libfdisk-2.40.1-1.fc41.ppc64le libffi-3.4.6-1.fc41.ppc64le libgcc-14.1.1-4.fc41.ppc64le libgomp-14.1.1-4.fc41.ppc64le libidn2-2.3.7-1.fc40.ppc64le libmount-2.40.1-1.fc41.ppc64le libnghttp2-1.62.0-1.fc41.ppc64le libnsl2-2.0.1-1.fc40.ppc64le libpkgconf-2.1.1-1.fc41.ppc64le libpsl-0.21.5-3.fc40.ppc64le libpwquality-1.4.5-9.fc40.ppc64le librtas-2.0.6-1.fc41.ppc64le libselinux-3.6-4.fc40.ppc64le libsemanage-3.6-3.fc40.ppc64le libsepol-3.6-3.fc40.ppc64le libsmartcols-2.40.1-1.fc41.ppc64le libssh-0.10.6-6.fc41.ppc64le libssh-config-0.10.6-6.fc41.noarch libstdc++-14.1.1-4.fc41.ppc64le libtasn1-4.19.0-6.fc40.ppc64le libtirpc-1.3.4-1.rc3.fc41.ppc64le libtool-ltdl-2.4.7-11.fc41.ppc64le libunistring-1.1-7.fc41.ppc64le libutempter-1.2.1-13.fc40.ppc64le libuuid-2.40.1-1.fc41.ppc64le libverto-0.3.2-8.fc40.ppc64le libxcrypt-4.4.36-5.fc40.ppc64le libxml2-2.12.7-1.fc41.ppc64le libzstd-1.5.6-1.fc41.ppc64le lua-libs-5.4.6-5.fc40.ppc64le lua-srpm-macros-1-13.fc40.noarch lz4-libs-1.9.4-6.fc40.ppc64le mpfr-4.2.1-4.fc41.ppc64le ncurses-base-6.4-12.20240127.fc40.noarch ncurses-libs-6.4-12.20240127.fc40.ppc64le ocaml-srpm-macros-10-2.fc41.noarch openblas-srpm-macros-2-17.fc41.noarch openldap-2.6.8-1.fc41.ppc64le openssl-libs-1:3.2.2-1.fc41.ppc64le p11-kit-0.25.3-4.fc40.ppc64le p11-kit-trust-0.25.3-4.fc40.ppc64le package-notes-srpm-macros-0.5-11.fc40.noarch pam-1.6.1-3.fc41.ppc64le pam-libs-1.6.1-3.fc41.ppc64le patch-2.7.6-24.fc40.ppc64le pcre2-10.43-2.fc41.1.ppc64le pcre2-syntax-10.43-2.fc41.1.noarch perl-srpm-macros-1-53.fc40.noarch pkgconf-2.1.1-1.fc41.ppc64le pkgconf-m4-2.1.1-1.fc41.noarch pkgconf-pkg-config-2.1.1-1.fc41.ppc64le popt-1.19-6.fc40.ppc64le publicsuffix-list-dafsa-20240107-3.fc40.noarch pyproject-srpm-macros-1.12.1-1.fc41.noarch python-srpm-macros-3.12-9.fc41.noarch qt5-srpm-macros-5.15.14-1.fc41.noarch qt6-srpm-macros-6.7.1-1.fc41.noarch readline-8.2-8.fc40.ppc64le redhat-rpm-config-292-1.fc41.noarch rpm-4.19.91-8.fc41.ppc64le rpm-build-4.19.91-8.fc41.ppc64le rpm-build-libs-4.19.91-8.fc41.ppc64le rpm-libs-4.19.91-8.fc41.ppc64le rpm-sequoia-1.6.0-3.fc41.ppc64le rust-srpm-macros-26.3-1.fc41.noarch sed-4.9-1.fc40.ppc64le setup-2.15.0-4.fc41.noarch shadow-utils-2:4.15.1-5.fc41.ppc64le sqlite-libs-3.46.0-1.fc41.ppc64le systemd-libs-256~rc4-2.fc41.ppc64le tar-2:1.35-3.fc40.ppc64le unzip-6.0-63.fc40.ppc64le util-linux-2.40.1-1.fc41.ppc64le util-linux-core-2.40.1-1.fc41.ppc64le which-2.21-41.fc40.ppc64le xxhash-libs-0.8.2-2.fc40.ppc64le xz-1:5.4.6-3.fc41.ppc64le xz-libs-1:5.4.6-3.fc41.ppc64le zig-srpm-macros-1-2.fc40.noarch zip-3.0-40.fc40.ppc64le zlib-ng-compat-2.1.6-6.fc41.ppc64le zstd-1.5.6-1.fc41.ppc64le Complete! Finish: installing minimal buildroot with dnf Start: creating root cache Finish: creating root cache Finish: chroot init INFO: Installed packages: INFO: add-determinism-nopython-0.2.0-9.fc41.ppc64le alternatives-1.27-1.fc41.ppc64le ansible-srpm-macros-1-15.fc41.noarch audit-libs-4.0.1-2.fc41.ppc64le authselect-1.5.0-5.fc41.ppc64le authselect-libs-1.5.0-5.fc41.ppc64le basesystem-11-20.fc40.noarch bash-5.2.26-3.fc40.ppc64le binutils-2.42.50-14.fc41.ppc64le build-reproducibility-srpm-macros-0.2.0-9.fc41.noarch bzip2-1.0.8-18.fc40.ppc64le bzip2-libs-1.0.8-18.fc40.ppc64le ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch coreutils-9.5-2.fc41.ppc64le coreutils-common-9.5-2.fc41.ppc64le cpio-2.15-1.fc40.ppc64le cracklib-2.9.11-5.fc40.ppc64le crypto-policies-20240521-1.gitf71d135.fc41.noarch curl-8.8.0-1.fc41.ppc64le cyrus-sasl-lib-2.1.28-22.fc41.ppc64le debugedit-5.0-16.fc41.ppc64le diffutils-3.10-5.fc40.ppc64le dwz-0.15-6.fc40.ppc64le ed-1.20.2-1.fc41.ppc64le efi-srpm-macros-5-11.fc40.noarch elfutils-0.191-7.fc41.ppc64le elfutils-debuginfod-client-0.191-7.fc41.ppc64le elfutils-default-yama-scope-0.191-7.fc41.noarch elfutils-libelf-0.191-7.fc41.ppc64le elfutils-libs-0.191-7.fc41.ppc64le fedora-gpg-keys-41-0.2.noarch fedora-release-41-0.13.noarch fedora-release-common-41-0.13.noarch fedora-release-identity-basic-41-0.13.noarch fedora-repos-41-0.2.noarch fedora-repos-rawhide-41-0.2.noarch file-5.45-5.fc41.ppc64le file-libs-5.45-5.fc41.ppc64le filesystem-3.18-9.fc41.ppc64le findutils-4.10.0-2.fc41.ppc64le fonts-srpm-macros-2.0.5-15.fc41.noarch forge-srpm-macros-0.3.1-1.fc41.noarch fpc-srpm-macros-1.3-12.fc40.noarch gawk-5.3.0-3.fc40.ppc64le gdb-minimal-14.2-9.fc41.ppc64le gdbm-1.23-6.fc40.ppc64le gdbm-libs-1.23-6.fc40.ppc64le ghc-srpm-macros-1.9.1-1.fc41.noarch glibc-2.39.9000-18.fc41.ppc64le glibc-common-2.39.9000-18.fc41.ppc64le glibc-gconv-extra-2.39.9000-18.fc41.ppc64le glibc-minimal-langpack-2.39.9000-18.fc41.ppc64le gmp-6.3.0-1.fc41.ppc64le gnat-srpm-macros-6-5.fc40.noarch go-srpm-macros-3.6.0-1.fc41.noarch grep-3.11-8.fc41.ppc64le gzip-1.13-1.fc40.ppc64le info-7.1-2.fc40.ppc64le jansson-2.13.1-9.fc40.ppc64le kernel-srpm-macros-1.0-23.fc41.noarch keyutils-libs-1.6.3-3.fc40.ppc64le krb5-libs-1.21.2-5.fc40.ppc64le libacl-2.3.2-1.fc40.ppc64le libarchive-3.7.4-1.fc41.ppc64le libattr-2.5.2-3.fc40.ppc64le libblkid-2.40.1-1.fc41.ppc64le libbrotli-1.1.0-3.fc40.ppc64le libcap-2.70-1.fc41.ppc64le libcap-ng-0.8.5-1.fc41.ppc64le libcom_err-1.47.0-5.fc40.ppc64le libcurl-8.8.0-1.fc41.ppc64le libeconf-0.6.2-2.fc41.ppc64le libevent-2.1.12-13.fc41.ppc64le libfdisk-2.40.1-1.fc41.ppc64le libffi-3.4.6-1.fc41.ppc64le libgcc-14.1.1-4.fc41.ppc64le libgomp-14.1.1-4.fc41.ppc64le libidn2-2.3.7-1.fc40.ppc64le libmount-2.40.1-1.fc41.ppc64le libnghttp2-1.62.0-1.fc41.ppc64le libnsl2-2.0.1-1.fc40.ppc64le libpkgconf-2.1.1-1.fc41.ppc64le libpsl-0.21.5-3.fc40.ppc64le libpwquality-1.4.5-9.fc40.ppc64le librtas-2.0.6-1.fc41.ppc64le libselinux-3.6-4.fc40.ppc64le libsemanage-3.6-3.fc40.ppc64le libsepol-3.6-3.fc40.ppc64le libsmartcols-2.40.1-1.fc41.ppc64le libssh-0.10.6-6.fc41.ppc64le libssh-config-0.10.6-6.fc41.noarch libstdc++-14.1.1-4.fc41.ppc64le libtasn1-4.19.0-6.fc40.ppc64le libtirpc-1.3.4-1.rc3.fc41.ppc64le libtool-ltdl-2.4.7-11.fc41.ppc64le libunistring-1.1-7.fc41.ppc64le libutempter-1.2.1-13.fc40.ppc64le libuuid-2.40.1-1.fc41.ppc64le libverto-0.3.2-8.fc40.ppc64le libxcrypt-4.4.36-5.fc40.ppc64le libxml2-2.12.7-1.fc41.ppc64le libzstd-1.5.6-1.fc41.ppc64le lua-libs-5.4.6-5.fc40.ppc64le lua-srpm-macros-1-13.fc40.noarch lz4-libs-1.9.4-6.fc40.ppc64le mpfr-4.2.1-4.fc41.ppc64le ncurses-base-6.4-12.20240127.fc40.noarch ncurses-libs-6.4-12.20240127.fc40.ppc64le ocaml-srpm-macros-10-2.fc41.noarch openblas-srpm-macros-2-17.fc41.noarch openldap-2.6.8-1.fc41.ppc64le openssl-libs-3.2.2-1.fc41.ppc64le p11-kit-0.25.3-4.fc40.ppc64le p11-kit-trust-0.25.3-4.fc40.ppc64le package-notes-srpm-macros-0.5-11.fc40.noarch pam-1.6.1-3.fc41.ppc64le pam-libs-1.6.1-3.fc41.ppc64le patch-2.7.6-24.fc40.ppc64le pcre2-10.43-2.fc41.1.ppc64le pcre2-syntax-10.43-2.fc41.1.noarch perl-srpm-macros-1-53.fc40.noarch pkgconf-2.1.1-1.fc41.ppc64le pkgconf-m4-2.1.1-1.fc41.noarch pkgconf-pkg-config-2.1.1-1.fc41.ppc64le popt-1.19-6.fc40.ppc64le publicsuffix-list-dafsa-20240107-3.fc40.noarch pyproject-srpm-macros-1.12.1-1.fc41.noarch python-srpm-macros-3.12-9.fc41.noarch qt5-srpm-macros-5.15.14-1.fc41.noarch qt6-srpm-macros-6.7.1-1.fc41.noarch readline-8.2-8.fc40.ppc64le redhat-rpm-config-292-1.fc41.noarch rpm-4.19.91-8.fc41.ppc64le rpm-build-4.19.91-8.fc41.ppc64le rpm-build-libs-4.19.91-8.fc41.ppc64le rpm-libs-4.19.91-8.fc41.ppc64le rpm-sequoia-1.6.0-3.fc41.ppc64le rust-srpm-macros-26.3-1.fc41.noarch sed-4.9-1.fc40.ppc64le setup-2.15.0-4.fc41.noarch shadow-utils-4.15.1-5.fc41.ppc64le sqlite-libs-3.46.0-1.fc41.ppc64le systemd-libs-256~rc4-2.fc41.ppc64le tar-1.35-3.fc40.ppc64le unzip-6.0-63.fc40.ppc64le util-linux-2.40.1-1.fc41.ppc64le util-linux-core-2.40.1-1.fc41.ppc64le which-2.21-41.fc40.ppc64le xxhash-libs-0.8.2-2.fc40.ppc64le xz-5.4.6-3.fc41.ppc64le xz-libs-5.4.6-3.fc41.ppc64le zig-srpm-macros-1-2.fc40.noarch zip-3.0-40.fc40.ppc64le zlib-ng-compat-2.1.6-6.fc41.ppc64le zstd-1.5.6-1.fc41.ppc64le Start: buildsrpm Start: rpmbuild -bs Building target platforms: ppc64le Building for target ppc64le setting SOURCE_DATE_EPOCH=1717804800 Wrote: /builddir/build/SRPMS/python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Finish: rpmbuild -bs cp: preserving permissions for ‘/var/lib/copr-rpmbuild/results/chroot_scan/var/lib/mock/fedora-39-ppc64le-1717871988.770778/root/var/log’: No such file or directory INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-39-ppc64le-1717871988.770778/root/var/log/dnf.log /var/lib/mock/fedora-39-ppc64le-1717871988.770778/root/var/log/dnf.librepo.log /var/lib/mock/fedora-39-ppc64le-1717871988.770778/root/var/log/dnf.rpm.log Finish: buildsrpm INFO: Done(/var/lib/copr-rpmbuild/workspace/workdir-o6lg3vmx/python-cclib/python-cclib.spec) Config(child) 6 minutes 24 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot INFO: Start(/var/lib/copr-rpmbuild/results/python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm) Config(fedora-39-ppc64le) Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-39-ppc64le-bootstrap-1717871988.770778/root. INFO: reusing tmpfs at /var/lib/mock/fedora-39-ppc64le-bootstrap-1717871988.770778/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-ppc64le-1717871988.770778/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-4.19.1.1-1.fc39.ppc64le rpm-sequoia-1.6.0-3.fc39.ppc64le python3-dnf-4.20.0-1.fc41.noarch python3-dnf-plugins-core-4.7.0-1.fc41.noarch dnf5-5.2.3.0-1.fc41.ppc64le Finish: chroot init Start: build phase for python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Start: build setup for python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Building target platforms: ppc64le Building for target ppc64le setting SOURCE_DATE_EPOCH=1717804800 Wrote: /builddir/build/SRPMS/python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm No matches found for the following disable plugin patterns: local, spacewalk, versionlock Copr repository 4.7 kB/s | 1.5 kB 00:00 Additional repo http_kojipkgs_fedoraproject_org 10 kB/s | 3.8 kB 00:00 fedora 92 kB/s | 6.1 kB 00:00 updates 116 kB/s | 7.1 kB 00:00 Dependencies resolved. =========================================================================================================================== Package Arch Version Repository Size =========================================================================================================================== Installing: python3-biopython ppc64le 1.83-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 9.0 M python3-devel ppc64le 3.12.3-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 275 k python3-numpy ppc64le 1:1.26.4-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 6.8 M python3-packaging noarch 24.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 116 k python3-periodictable noarch 1.6.1-8.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 575 k python3-scipy ppc64le 1.11.3-11.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 16 M python3-setuptools noarch 69.2.0-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.4 M python3-six noarch 1.16.0-14.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k Installing dependencies: add-determinism ppc64le 0.2.0-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 912 k expat ppc64le 2.6.2-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 119 k flex ppc64le 2.6.4-16.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 291 k flexiblas ppc64le 3.4.4-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 25 k flexiblas-netlib ppc64le 3.4.4-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.9 M flexiblas-openblas-openmp ppc64le 3.4.4-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 17 k libb2 ppc64le 0.98.1-11.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 25 k libgfortran ppc64le 14.1.1-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 629 k libquadmath ppc64le 14.1.1-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 216 k m4 ppc64le 1.4.19-9.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 315 k mpdecimal ppc64le 2.5.1-9.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 103 k openblas ppc64le 0.3.26-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 39 k openblas-openmp ppc64le 0.3.26-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 4.8 M pyproject-rpm-macros noarch 1.12.1-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k python-pip-wheel noarch 24.0-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.5 M python-rpm-macros noarch 3.12-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 18 k python3 ppc64le 3.12.3-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 27 k python3-charset-normalizer noarch 3.3.2-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 99 k python3-idna noarch 3.7-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 110 k python3-libs ppc64le 3.12.3-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.9 M python3-numpy-f2py ppc64le 1:1.26.4-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 492 k python3-platformdirs noarch 3.11.0-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 40 k python3-pooch noarch 1.8.1-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 122 k python3-pyparsing noarch 3.1.2-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 262 k python3-requests noarch 2.31.0-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 142 k python3-rpm-generators noarch 14-10.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 30 k python3-rpm-macros noarch 3.12-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 13 k python3-urllib3 noarch 1.26.18-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 254 k tzdata noarch 2024a-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 431 k Transaction Summary =========================================================================================================================== Install 37 Packages Total download size: 57 M Installed size: 274 M Downloading Packages: (1/37): expat-2.6.2-1.fc41.ppc64le.rpm 196 kB/s | 119 kB 00:00 (2/37): flex-2.6.4-16.fc40.ppc64le.rpm 426 kB/s | 291 kB 00:00 (3/37): flexiblas-3.4.4-1.fc41.ppc64le.rpm 175 kB/s | 25 kB 00:00 (4/37): add-determinism-0.2.0-9.fc41.ppc64le.rp 1.1 MB/s | 912 kB 00:00 (5/37): flexiblas-openblas-openmp-3.4.4-1.fc41. 116 kB/s | 17 kB 00:00 (6/37): libb2-0.98.1-11.fc40.ppc64le.rpm 175 kB/s | 25 kB 00:00 (7/37): libquadmath-14.1.1-4.fc41.ppc64le.rpm 1.5 MB/s | 216 kB 00:00 (8/37): flexiblas-netlib-3.4.4-1.fc41.ppc64le.r 6.6 MB/s | 2.9 MB 00:00 (9/37): libgfortran-14.1.1-4.fc41.ppc64le.rpm 2.7 MB/s | 629 kB 00:00 (10/37): m4-1.4.19-9.fc40.ppc64le.rpm 2.1 MB/s | 315 kB 00:00 (11/37): mpdecimal-2.5.1-9.fc40.ppc64le.rpm 713 kB/s | 103 kB 00:00 (12/37): openblas-0.3.26-4.fc40.ppc64le.rpm 269 kB/s | 39 kB 00:00 (13/37): pyproject-rpm-macros-1.12.1-1.fc41.noa 283 kB/s | 41 kB 00:00 (14/37): openblas-openmp-0.3.26-4.fc40.ppc64le. 19 MB/s | 4.8 MB 00:00 (15/37): python-pip-wheel-24.0-2.fc41.noarch.rp 6.6 MB/s | 1.5 MB 00:00 (16/37): python-rpm-macros-3.12-9.fc41.noarch.r 123 kB/s | 18 kB 00:00 (17/37): python3-3.12.3-2.fc41.ppc64le.rpm 191 kB/s | 27 kB 00:00 (18/37): python3-charset-normalizer-3.3.2-3.fc4 682 kB/s | 99 kB 00:00 (19/37): python3-devel-3.12.3-2.fc41.ppc64le.rp 1.9 MB/s | 275 kB 00:00 (20/37): python3-idna-3.7-1.fc41.noarch.rpm 729 kB/s | 110 kB 00:00 (21/37): python3-biopython-1.83-6.fc41.ppc64le. 22 MB/s | 9.0 MB 00:00 (22/37): python3-numpy-f2py-1.26.4-6.fc41.ppc64 3.2 MB/s | 492 kB 00:00 (23/37): python3-numpy-1.26.4-6.fc41.ppc64le.rp 20 MB/s | 6.8 MB 00:00 (24/37): python3-packaging-24.0-1.fc41.noarch.r 796 kB/s | 116 kB 00:00 (25/37): python3-libs-3.12.3-2.fc41.ppc64le.rpm 17 MB/s | 8.9 MB 00:00 (26/37): python3-platformdirs-3.11.0-3.fc40.noa 229 kB/s | 40 kB 00:00 (27/37): python3-periodictable-1.6.1-8.fc40.noa 3.1 MB/s | 575 kB 00:00 (28/37): python3-pooch-1.8.1-2.fc41.noarch.rpm 834 kB/s | 122 kB 00:00 (29/37): python3-pyparsing-3.1.2-4.fc41.noarch. 1.7 MB/s | 262 kB 00:00 (30/37): python3-requests-2.31.0-5.fc41.noarch. 981 kB/s | 142 kB 00:00 (31/37): python3-rpm-generators-14-10.fc40.noar 205 kB/s | 30 kB 00:00 (32/37): python3-rpm-macros-3.12-9.fc41.noarch. 89 kB/s | 13 kB 00:00 (33/37): python3-setuptools-69.2.0-3.fc41.noarc 8.9 MB/s | 1.4 MB 00:00 (34/37): python3-six-1.16.0-14.fc40.noarch.rpm 280 kB/s | 41 kB 00:00 (35/37): python3-urllib3-1.26.18-3.fc40.noarch. 1.7 MB/s | 254 kB 00:00 (36/37): tzdata-2024a-8.fc41.noarch.rpm 2.8 MB/s | 431 kB 00:00 (37/37): python3-scipy-1.11.3-11.fc41.ppc64le.r 24 MB/s | 16 MB 00:00 -------------------------------------------------------------------------------- Total 18 MB/s | 57 MB 00:03 Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Preparing : 1/1 Installing : python-rpm-macros-3.12-9.fc41.noarch 1/37 Installing : libgfortran-14.1.1-4.fc41.ppc64le 2/37 Installing : python3-rpm-macros-3.12-9.fc41.noarch 3/37 Installing : pyproject-rpm-macros-1.12.1-1.fc41.noarch 4/37 Installing : tzdata-2024a-8.fc41.noarch 5/37 Installing : python-pip-wheel-24.0-2.fc41.noarch 6/37 Installing : openblas-0.3.26-4.fc40.ppc64le 7/37 Installing : openblas-openmp-0.3.26-4.fc40.ppc64le 8/37 Installing : mpdecimal-2.5.1-9.fc40.ppc64le 9/37 Installing : m4-1.4.19-9.fc40.ppc64le 10/37 Installing : flex-2.6.4-16.fc40.ppc64le 11/37 Installing : libquadmath-14.1.1-4.fc41.ppc64le 12/37 Installing : flexiblas-netlib-3.4.4-1.fc41.ppc64le 13/37 Installing : flexiblas-openblas-openmp-3.4.4-1.fc41.ppc64le 14/37 Installing : flexiblas-3.4.4-1.fc41.ppc64le 15/37 Installing : libb2-0.98.1-11.fc40.ppc64le 16/37 Installing : expat-2.6.2-1.fc41.ppc64le 17/37 Installing : python3-3.12.3-2.fc41.ppc64le 18/37 Installing : python3-libs-3.12.3-2.fc41.ppc64le 19/37 Installing : python3-numpy-1:1.26.4-6.fc41.ppc64le 20/37 Installing : python3-idna-3.7-1.fc41.noarch 21/37 Installing : python3-packaging-24.0-1.fc41.noarch 22/37 Installing : python3-rpm-generators-14-10.fc40.noarch 23/37 Installing : python3-devel-3.12.3-2.fc41.ppc64le 24/37 Installing : python3-numpy-f2py-1:1.26.4-6.fc41.ppc64le 25/37 Installing : python3-urllib3-1.26.18-3.fc40.noarch 26/37 Installing : python3-charset-normalizer-3.3.2-3.fc40.noarch 27/37 Installing : python3-requests-2.31.0-5.fc41.noarch 28/37 Installing : python3-platformdirs-3.11.0-3.fc40.noarch 29/37 Installing : python3-pooch-1.8.1-2.fc41.noarch 30/37 Installing : python3-pyparsing-3.1.2-4.fc41.noarch 31/37 Installing : python3-periodictable-1.6.1-8.fc40.noarch 32/37 Installing : python3-scipy-1.11.3-11.fc41.ppc64le 33/37 Installing : python3-biopython-1.83-6.fc41.ppc64le 34/37 Installing : add-determinism-0.2.0-9.fc41.ppc64le 35/37 Installing : python3-setuptools-69.2.0-3.fc41.noarch 36/37 Installing : python3-six-1.16.0-14.fc40.noarch 37/37 Running scriptlet: python3-six-1.16.0-14.fc40.noarch 37/37 Installed: add-determinism-0.2.0-9.fc41.ppc64le expat-2.6.2-1.fc41.ppc64le flex-2.6.4-16.fc40.ppc64le flexiblas-3.4.4-1.fc41.ppc64le flexiblas-netlib-3.4.4-1.fc41.ppc64le flexiblas-openblas-openmp-3.4.4-1.fc41.ppc64le libb2-0.98.1-11.fc40.ppc64le libgfortran-14.1.1-4.fc41.ppc64le libquadmath-14.1.1-4.fc41.ppc64le m4-1.4.19-9.fc40.ppc64le mpdecimal-2.5.1-9.fc40.ppc64le openblas-0.3.26-4.fc40.ppc64le openblas-openmp-0.3.26-4.fc40.ppc64le pyproject-rpm-macros-1.12.1-1.fc41.noarch python-pip-wheel-24.0-2.fc41.noarch python-rpm-macros-3.12-9.fc41.noarch python3-3.12.3-2.fc41.ppc64le python3-biopython-1.83-6.fc41.ppc64le python3-charset-normalizer-3.3.2-3.fc40.noarch python3-devel-3.12.3-2.fc41.ppc64le python3-idna-3.7-1.fc41.noarch python3-libs-3.12.3-2.fc41.ppc64le python3-numpy-1:1.26.4-6.fc41.ppc64le python3-numpy-f2py-1:1.26.4-6.fc41.ppc64le python3-packaging-24.0-1.fc41.noarch python3-periodictable-1.6.1-8.fc40.noarch python3-platformdirs-3.11.0-3.fc40.noarch python3-pooch-1.8.1-2.fc41.noarch python3-pyparsing-3.1.2-4.fc41.noarch python3-requests-2.31.0-5.fc41.noarch python3-rpm-generators-14-10.fc40.noarch python3-rpm-macros-3.12-9.fc41.noarch python3-scipy-1.11.3-11.fc41.ppc64le python3-setuptools-69.2.0-3.fc41.noarch python3-six-1.16.0-14.fc40.noarch python3-urllib3-1.26.18-3.fc40.noarch tzdata-2024a-8.fc41.noarch Complete! Finish: build setup for python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Start: rpmbuild python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Building target platforms: ppc64le Building for target ppc64le setting SOURCE_DATE_EPOCH=1717804800 Executing(%mkbuilddir): /bin/sh -e /var/tmp/rpm-tmp.gcHTDn + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + test -d /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/rm -rf /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build/SPECPARTS + RPM_EC=0 ++ jobs -p + exit 0 Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.wdfWuw + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + cd /builddir/build/BUILD/python-cclib-1.7.1-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 + /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.Xr0l8g + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection ' + 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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection ' + 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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd 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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection ' + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + /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/bridge copying cclib/bridge/__init__.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2ase.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2biopython.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2horton.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2openbabel.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2psi4.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2pyquante.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2pyscf.py -> build/lib/cclib/bridge creating build/lib/cclib/io copying cclib/io/__init__.py -> build/lib/cclib/io copying cclib/io/ccio.py -> build/lib/cclib/io copying cclib/io/cjsonreader.py -> build/lib/cclib/io copying cclib/io/cjsonwriter.py -> build/lib/cclib/io copying cclib/io/cmlwriter.py -> build/lib/cclib/io copying cclib/io/filereader.py -> build/lib/cclib/io copying cclib/io/filewriter.py -> build/lib/cclib/io copying cclib/io/moldenwriter.py -> build/lib/cclib/io copying cclib/io/wfxwriter.py -> build/lib/cclib/io copying cclib/io/xyzreader.py -> build/lib/cclib/io copying cclib/io/xyzwriter.py -> build/lib/cclib/io creating build/lib/cclib/method copying cclib/method/__init__.py -> build/lib/cclib/method copying cclib/method/bader.py -> build/lib/cclib/method copying cclib/method/bickelhaupt.py -> build/lib/cclib/method copying cclib/method/calculationmethod.py -> build/lib/cclib/method copying cclib/method/cda.py -> build/lib/cclib/method copying cclib/method/cspa.py -> build/lib/cclib/method copying cclib/method/ddec.py -> build/lib/cclib/method copying cclib/method/density.py -> build/lib/cclib/method copying cclib/method/electrons.py -> build/lib/cclib/method copying cclib/method/fragments.py -> build/lib/cclib/method copying cclib/method/hirshfeld.py -> build/lib/cclib/method copying cclib/method/lpa.py -> build/lib/cclib/method copying cclib/method/mbo.py -> build/lib/cclib/method copying cclib/method/moments.py -> build/lib/cclib/method copying cclib/method/mpa.py -> build/lib/cclib/method copying cclib/method/nuclear.py -> build/lib/cclib/method copying cclib/method/opa.py -> build/lib/cclib/method copying cclib/method/orbitals.py -> build/lib/cclib/method copying cclib/method/population.py -> build/lib/cclib/method copying cclib/method/stockholder.py -> build/lib/cclib/method copying cclib/method/volume.py -> build/lib/cclib/method creating build/lib/cclib/parser copying cclib/parser/__init__.py -> build/lib/cclib/parser copying cclib/parser/adfparser.py -> build/lib/cclib/parser copying cclib/parser/daltonparser.py -> build/lib/cclib/parser copying cclib/parser/data.py -> build/lib/cclib/parser copying cclib/parser/fchkparser.py -> build/lib/cclib/parser copying cclib/parser/gamessparser.py -> build/lib/cclib/parser copying cclib/parser/gamessukparser.py -> build/lib/cclib/parser copying cclib/parser/gaussianparser.py -> build/lib/cclib/parser copying cclib/parser/jaguarparser.py -> build/lib/cclib/parser copying cclib/parser/logfileparser.py -> build/lib/cclib/parser copying cclib/parser/molcasparser.py -> build/lib/cclib/parser copying cclib/parser/molproparser.py -> build/lib/cclib/parser copying cclib/parser/mopacparser.py -> build/lib/cclib/parser copying cclib/parser/nwchemparser.py -> build/lib/cclib/parser copying cclib/parser/orcaparser.py -> build/lib/cclib/parser copying cclib/parser/psi3parser.py -> build/lib/cclib/parser copying cclib/parser/psi4parser.py -> build/lib/cclib/parser copying cclib/parser/qchemparser.py -> build/lib/cclib/parser copying cclib/parser/turbomoleparser.py -> build/lib/cclib/parser copying cclib/parser/utils.py -> build/lib/cclib/parser creating build/lib/cclib/progress copying cclib/progress/__init__.py -> build/lib/cclib/progress copying cclib/progress/qt4progress.py -> build/lib/cclib/progress copying cclib/progress/textprogress.py -> build/lib/cclib/progress creating build/lib/cclib/scripts copying cclib/scripts/__init__.py -> build/lib/cclib/scripts copying cclib/scripts/ccframe.py -> build/lib/cclib/scripts copying cclib/scripts/ccget.py -> build/lib/cclib/scripts copying cclib/scripts/ccwrite.py -> build/lib/cclib/scripts copying cclib/scripts/cda.py -> build/lib/cclib/scripts + RPM_EC=0 ++ jobs -p + exit 0 Executing(%install): /bin/sh -e /var/tmp/rpm-tmp.sHsRFo + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + '[' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT '!=' / ']' + rm -rf /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT ++ dirname /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT + mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build + mkdir /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection ' + 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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection ' + 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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd 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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection ' + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + /usr/bin/python3 setup.py install -O1 --skip-build --root /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT --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/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12 creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib copying build/lib/cclib/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2ase.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2biopython.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2horton.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2openbabel.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2psi4.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2pyquante.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2pyscf.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/ccio.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/cjsonreader.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/cjsonwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/cmlwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/filereader.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/filewriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/moldenwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/wfxwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/xyzreader.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/xyzwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/bader.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/bickelhaupt.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/calculationmethod.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/cda.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/cspa.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/ddec.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/density.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/electrons.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/fragments.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/hirshfeld.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/lpa.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/mbo.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/moments.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/mpa.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/nuclear.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/opa.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/orbitals.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/population.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/stockholder.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/volume.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/adfparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/daltonparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/data.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/fchkparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/gamessparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/gamessukparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/gaussianparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/jaguarparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/logfileparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/molcasparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/molproparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/mopacparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/nwchemparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/orcaparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/psi3parser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/psi4parser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/qchemparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/turbomoleparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/utils.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress copying build/lib/cclib/progress/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress copying build/lib/cclib/progress/qt4progress.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress copying build/lib/cclib/progress/textprogress.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/ccframe.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/ccget.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/ccwrite.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/cda.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2ase.py to cclib2ase.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2biopython.py to cclib2biopython.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2horton.py to cclib2horton.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2openbabel.py to cclib2openbabel.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2psi4.py to cclib2psi4.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2pyquante.py to cclib2pyquante.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2pyscf.py to cclib2pyscf.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/ccio.py to ccio.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/cjsonreader.py to cjsonreader.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/cjsonwriter.py to cjsonwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/cmlwriter.py to cmlwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/filereader.py to filereader.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/filewriter.py to filewriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/moldenwriter.py to moldenwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/wfxwriter.py to wfxwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/xyzreader.py to xyzreader.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/xyzwriter.py to xyzwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/bader.py to bader.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/bickelhaupt.py to bickelhaupt.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/calculationmethod.py to calculationmethod.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/cda.py to cda.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/cspa.py to cspa.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/ddec.py to ddec.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/density.py to density.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/electrons.py to electrons.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/fragments.py to fragments.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/hirshfeld.py to hirshfeld.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/lpa.py to lpa.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/mbo.py to mbo.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/moments.py to moments.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/mpa.py to mpa.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/nuclear.py to nuclear.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/opa.py to opa.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/orbitals.py to orbitals.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/population.py to population.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/stockholder.py to stockholder.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/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/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/adfparser.py to adfparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/daltonparser.py to daltonparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/data.py to data.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/fchkparser.py to fchkparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/gamessparser.py to gamessparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/gamessukparser.py to gamessukparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/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/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/jaguarparser.py to jaguarparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/logfileparser.py to logfileparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/molcasparser.py to molcasparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/molproparser.py to molproparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/mopacparser.py to mopacparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/nwchemparser.py to nwchemparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/orcaparser.py to orcaparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/psi3parser.py to psi3parser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/psi4parser.py to psi4parser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/qchemparser.py to qchemparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/turbomoleparser.py to turbomoleparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/utils.py to utils.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress/qt4progress.py to qt4progress.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress/textprogress.py to textprogress.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py to ccframe.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py to ccget.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py to ccwrite.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py to cda.cpython-312.pyc writing byte-compilation script '/tmp/tmptq7boix7.py' /usr/bin/python3 /tmp/tmptq7boix7.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/tmptq7boix7.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/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib-1.7.1-py3.12.egg-info running install_scripts Installing ccframe script to /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin Installing ccget script to /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin Installing ccwrite script to /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin Installing cda script to /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin + rm -rfv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin/__pycache__ + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py + /usr/lib/rpm/check-buildroot + /usr/lib/rpm/redhat/brp-ldconfig + /usr/lib/rpm/brp-compress + /usr/lib/rpm/brp-strip /usr/bin/strip + /usr/lib/rpm/brp-strip-comment-note /usr/bin/strip /usr/bin/objdump + /usr/lib/rpm/redhat/brp-strip-lto /usr/bin/strip + /usr/lib/rpm/brp-strip-static-archive /usr/bin/strip + /usr/lib/rpm/check-rpaths + /usr/lib/rpm/redhat/brp-mangle-shebangs + /usr/lib/rpm/brp-remove-la-files + env /usr/lib/rpm/redhat/brp-python-bytecompile '' 1 0 -j2 Bytecompiling .py files below /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/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 + /usr/bin/add-determinism --brp -j2 /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT Cannot initialize handler pyc: ModuleNotFoundError: No module named 'marshalparser' [src/multiprocess.rs:66:9] &cmd = Command { program: "/usr/bin/add-determinism", args: [ "/usr/bin/add-determinism", "--socket", "3", "--brp", "--handler", "ar,jar,javadoc", ], env: CommandEnv { clear: false, vars: { "SOURCE_DATE_EPOCH": Some( "1717804800", ), }, }, create_pidfd: false, } Bye! Bye! Executing(%check): /bin/sh -e /var/tmp/rpm-tmp.c6vawQ + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection ' + 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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection ' + 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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -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 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + PYTHONPATH=/builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages + /usr/bin/python3 -m test.test_data /builddir/build/BUILD/python-cclib-1.7.1-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/python-cclib-1.7.1-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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK *** 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) ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK *** 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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.002s OK (skipped=2) *** 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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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) ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) ok testprimitives (test.data.testBasis.GaussianBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GaussianBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 *** 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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=6) *** basicMolpro2006/dvb_gopt.out,dvb_gopt.log: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.MolproGeoOptTest.test_success) ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) 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 0.005s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=11) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.004s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 *** basicGAMESS-US2018/Trp_polar_tdhf.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) 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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 *** basicORCA4.2/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.008s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=14) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.008s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=8) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.008s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.008s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=11) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=7) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.008s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.008s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.008s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.007s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.005s OK (skipped=11) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.006s OK (skipped=10) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 *** 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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 *** 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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 *** 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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py: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 347 295 0 0 52 FChk 54 35 0 0 19 GAMESS 360 330 0 0 30 GAMESSUK 256 234 0 0 22 Gaussian 376 365 0 0 11 Jaguar 264 227 0 0 37 MOPAC 21 10 0 0 11 Molcas 99 77 0 0 22 Molpro 201 176 0 0 25 NWChem 311 283 0 0 28 ORCA 348 318 0 0 30 Psi4 356 334 0 0 22 QChem 260 246 0 0 14 Turbomole 189 157 0 0 32 ********* SUMMARY OF EVERYTHING ************** TOTAL: 3610 PASSED: 3237 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-1.7.1-8.20220618git8e6892a5.fc41.noarch Executing(%doc): /bin/sh -e /var/tmp/rpm-tmp.lgIvoD + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + DOCDIR=/builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export DOCDIR + /usr/bin/mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + cp -pr /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/CHANGELOG /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + cp -pr /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/ANNOUNCE /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + cp -pr /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/THANKS /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + RPM_EC=0 ++ jobs -p + exit 0 Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.HQewU9 + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + LICENSEDIR=/builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/licenses/python3-cclib + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/licenses/python3-cclib + cp -pr /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/LICENSE /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/licenses/python3-cclib + RPM_EC=0 ++ jobs -p + exit 0 Provides: python-cclib = 1.7.1-8.20220618git8e6892a5.fc41 python3-cclib = 1.7.1-8.20220618git8e6892a5.fc41 python3.12-cclib = 1.7.1-8.20220618git8e6892a5.fc41 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/BUILD/python-cclib-1.7.1-build/BUILDROOT Wrote: /builddir/build/RPMS/python3-cclib-1.7.1-8.20220618git8e6892a5.fc41.noarch.rpm Executing(rmbuild): /bin/sh -e /var/tmp/rpm-tmp.qbf3tK + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + test -d /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w /builddir/build/BUILD/python-cclib-1.7.1-build + rm -rf /builddir/build/BUILD/python-cclib-1.7.1-build + RPM_EC=0 ++ jobs -p + exit 0 Finish: rpmbuild python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Finish: build phase for python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-39-ppc64le-1717871988.770778/root/var/log/dnf.log /var/lib/mock/fedora-39-ppc64le-1717871988.770778/root/var/log/dnf.librepo.log /var/lib/mock/fedora-39-ppc64le-1717871988.770778/root/var/log/dnf.rpm.log INFO: Done(/var/lib/copr-rpmbuild/results/python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm) Config(child) 1 minutes 43 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": "8.20220618git8e6892a5.fc41", "arch": "noarch" }, { "name": "python-cclib", "epoch": null, "version": "1.7.1", "release": "8.20220618git8e6892a5.fc41", "arch": "src" } ] } RPMResults finished