GromacsMDSetupUnit #56
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| # Weekly tests run on main by default: | |
| # Scheduled workflows run on the latest commit on the default or base branch. | |
| # (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule) | |
| - cron: "0 0 * * 0" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [macOS-latest, ubuntu-latest, windows-latest] | |
| python-version: ["3.10", "3.11", "3.12"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| # More info on options: https://github.com/marketplace/actions/provision-with-micromamba | |
| - name: "Setup Micromamba" | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| #environment-file: devtools/conda-envs/test_env.yaml | |
| environment-file: environment.yml | |
| environment-name: test | |
| cache-environment: true | |
| cache-downloads: true | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| init-shell: bash | |
| - name: Install AmberTools and RDKit | |
| run: micromamba install rdkit "ambertools =23" "lammps >=2023.08.02" "jax >=0.3" "jaxlib >=0.3" -c conda-forge | |
| - name: Install package | |
| run: python -m pip install . --no-deps | |
| - name: Run tests | |
| run: | | |
| pytest -v --cov=openfe_gromacs --cov-report=xml --color=yes openfe_gromacs/tests/ | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v3 | |
| if: ${{ github.event != 'schedule' }} # Don't upload results on scheduled runs | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} |