CI #1880
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| concurrency: | |
| group: "${{ github.workflow }}-${{ github.ref }}" | |
| cancel-in-progress: true | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }} | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-12, macos-latest] | |
| python-version: ["3.10", "3.11", "3.12"] | |
| amber-conversion: [false] | |
| charmm-conversion: [false] | |
| openmm-version: ["8.1.1", "8.1.2"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup Conda Environment | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| openmm=${{ matrix.openmm-version }} | |
| - name: Install Package | |
| run: | | |
| pip list | |
| micromamba list | |
| micromamba remove --force openmmforcefields | |
| python -m pip install . | |
| - name: Conda Environment Information | |
| run: | | |
| micromamba info | |
| micromamba list | |
| python -c "from openmmforcefields import __version__, __file__; print(__version__, __file__)" | |
| - name: Test Installed Package | |
| run: | | |
| pytest -v -n logical --rungaff --log-cli-level $LOGLEVEL $COV_ARGS --durations=20 \ | |
| openmmforcefields/tests/ | |
| # add --rungaff / --runespaloma to run those tests | |
| env: | |
| COV_ARGS: --cov=openmmforcefields --cov-config=setup.cfg --cov-append --cov-report=xml | |
| LOGLEVEL: "INFO" | |
| KMP_DUPLICATE_LIB_OK: "True" | |
| - name: Test AMBER conversion | |
| if: ${{ matrix.amber-conversion == 'true' }} | |
| run: | | |
| python convert_amber.py --input gaff.yaml --log gaff-tests.csv --verbose | |
| working-directory: ./amber | |
| - name: Test CHARMM conversion | |
| if: ${{ matrix.charmm-conversion == 'true' }} | |
| run: | | |
| # TODO: Turn on these tests (in job matrix) when new ParmEd is released | |
| # TODO: Find a way to avoid timing out when running full charmm36.yaml conversion below | |
| python convert_charmm.py --verbose --in files/waters.yaml && python convert_charmm.py --verbose --in files/charmm36.yaml | |
| python convert_charmm.py --verbose --in files/waters.yaml | |
| python convert_charmm.py --verbose | |
| # TODO: Uncomment this when tests are expected to work | |
| # python test_charmm.py --verbose | |
| working-directory: ./charmm | |
| - name: Run docstrings | |
| continue-on-error: True | |
| run: | | |
| pytest --doctest-modules openmmforcefields --ignore=openmmforcefields/tests | |
| - name: Upload coverage report to CodeCov | |
| uses: codecov/codecov-action@v5 | |
| if: ${{ github.repository == 'openmm/openmmforcefields' | |
| && github.event != 'schedule' }} | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| files: ./coverage.xml | |
| fail_ci_if_error: false # I don't want this to cause CI failures when a developer pushes to a fork |