[pre-commit.ci] pre-commit autoupdate (#407) #77
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| name: CHARMM conversion validation | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| 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: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.12"] | |
| openmm-version: ["8.3.1"] | |
| steps: | |
| - uses: actions/checkout@v5 | |
| - name: Setup Conda Environment | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: devtools/conda-envs/test_charmm_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| openmm=${{ matrix.openmm-version }} | |
| - name: Log into GitHub container registry | |
| uses: docker/login-action@v3 | |
| with: | |
| registry: ghcr.io | |
| username: ${{ github.actor }} | |
| password: ${{ secrets.GITHUB_TOKEN }} | |
| # NOTE: Currently, testing the conversion itself is not done as the | |
| # conversion requires multiple modifications to the internals of a | |
| # particular version of ParmEd. But the output FFXML files do get tested: | |
| - name: Test CHARMM conversion | |
| run: | | |
| ./test_charmm.sh --ffxml-directory ../openmmforcefields/ffxml/charmm --charmm-docker-image ghcr.io/openmm/openmmforcefields-ci-charmm:c49b1 | |
| working-directory: ./charmm |