CI #1237
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| name: CI | |
| on: | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| # nightly tests at 2:42 | |
| - cron: "42 2 * * *" | |
| push: | |
| branches: | |
| - main | |
| concurrency: | |
| # Probably overly cautious group naming. | |
| # Commits to develop/master will cancel each other, but PRs will only cancel | |
| # commits within the same PR | |
| group: "${{ github.ref }}-${{ github.head_ref }}" | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, RDKit ${{ matrix.rdkit-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.9", "3.10", "3.11", "3.12"] | |
| rdkit-version: ["latest", ] | |
| os: [ubuntu-latest, macos-13, macos-latest] | |
| include: | |
| - rdkit-version: "2021" | |
| python-version: "3.9" | |
| os: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Additional info about the build | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Get current date | |
| id: date | |
| run: echo "date=$(date +%Y-%m-%d)" >> "${GITHUB_OUTPUT}" | |
| # https://github.com/mamba-org/setup-micromamba | |
| - uses: mamba-org/setup-micromamba@v1 | |
| if: ${{ matrix.rdkit-version != 'latest' }} | |
| with: | |
| environment-file: devtools/conda-envs/CI_env.yaml | |
| cache-environment: true | |
| cache-downloads: true | |
| cache-environment-key: environment-${{ steps.date.outputs.date }} | |
| cache-downloads-key: downloads-${{ steps.date.outputs.date }} | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| rdkit=${{ matrix.rdkit-version }} | |
| - uses: mamba-org/setup-micromamba@v1 | |
| if: ${{ matrix.rdkit-version == 'latest' }} | |
| with: | |
| environment-file: devtools/conda-envs/CI_env.yaml | |
| cache-environment: true | |
| cache-downloads: true | |
| cache-environment-key: environment-${{ steps.date.outputs.date }} | |
| cache-downloads-key: downloads-${{ steps.date.outputs.date }} | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install package | |
| run: python -m pip install --no-deps -v -e . | |
| - name: Environment Information | |
| run: | | |
| micromamba info | |
| micromamba list | |
| - name: Test the package | |
| run: pytest -vv | |
| - name: Codecov | |
| uses: codecov/codecov-action@v5 | |
| if: ${{ github.repository == 'OpenFreeEnergy/Lomap' | |
| && github.event_name == 'pull_request' }} | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: coverage.xml | |
| fail_ci_if_error: False | |
| verbose: True |