Full-stack tests #9
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| name: "Full-stack tests" | |
| on: | |
| push: | |
| workflow_dispatch: | |
| schedule: | |
| - cron: "0 1 * * *" | |
| defaults: | |
| run: | |
| shell: bash -leo pipefail {0} {0} | |
| jobs: | |
| test: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: | |
| - "ubuntu-latest" | |
| - "macos-latest" | |
| - "macos-14" # this is actually M1/ARM/Apple Silicon | |
| python-version: | |
| - "3.10" | |
| - "3.11" | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| PYTEST_ARGS: -n logical --rootdir=. --durations=20 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| # Each of these checkouts can be done on a feature branch | |
| # https://github.com/actions/checkout#checkout-a-different-branch | |
| # Only check out the repos whose tests directly run; development | |
| # installs of other packages are brought in via pip via micromamba | |
| - name: Checkout Interchange | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openforcefield/openff-interchange | |
| path: openff-interchange | |
| - name: Checkout QCSubmit | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openforcefield/openff-qcsubmit | |
| path: openff-qcsubmit | |
| - name: Checkout OpenFF Fragmenter | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openforcefield/openff-fragmenter | |
| path: openff-fragmenter | |
| - name: Checkout SMIRNOFF plugins | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openforcefield/smirnoff-plugins | |
| path: smirnoff-plugins | |
| - name: Set up conda environment | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/full-stack.yaml | |
| create-args: python=${{ matrix.python-version }} | |
| - name: Install GROMACS & NAGL if using x86 | |
| if: matrix.os != 'macos-14' | |
| run: micromamba install openff-nagl "gromacs =2023.3=nompi_*_103" -c conda-forge --yes | |
| - name: Make oe_license.txt file from GH org secret "OE_LICENSE" | |
| env: | |
| OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} | |
| run: echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} | |
| - name: Install most recent development versions | |
| run: | | |
| micromamba remove --force \ | |
| openff-interchange \ | |
| -y | |
| python -m pip install -e \ | |
| openff-interchange/ \ | |
| openff-interchange/plugins/ \ | |
| smirnoff-plugins/ \ | |
| openff-qcsubmit/ | |
| - name: Run 'everything all at once' tests | |
| run: | | |
| python -m pytest $PYTEST_ARGS \ | |
| smirnoff-plugins/smirnoff_plugins/_tests/ \ | |
| openff-interchange/openff/interchange/_tests/ \ | |
| --ignore=smirnoff-plugins/smirnoff_plugins/_tests/handlers/test_nonbonded.py \ | |
| --ignore=openff-interchange/openff/interchange/_tests/unit_tests/components/test_packmol.py \ | |
| --ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py::test_force_field_custom_handler \ | |
| --ignore=openff-interchange/openff/interchange/_tests/test_forcefield.py::TestForceFieldPluginLoading \ | |
| --ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py \ | |
| --ignore=openff-interchange/openff/interchange/_tests/unit_tests/smirnoff/test_create.py::TestCreateWithPlugins \ | |
| --ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py::test_load_handler_plugins | |
| - name: Run QC-adjacent tests | |
| run: | | |
| python -m pytest $PYTEST_ARGS \ | |
| openff-qcsubmit/openff/qcsubmit/_tests/ \ | |
| --ignore=openff-qcsubmit/openff/qcsubmit/_tests/test_submissions.py | |
| - name: Run NAGL tests via pyargs | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| pip install git+https://github.com/openforcefield/openff-nagl.git@main | |
| python -m pytest -nauto --pyargs "openff.nagl" |