Vdw presets #514
Workflow file for this run
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| name: tests | |
| on: | |
| push: | |
| branches: | |
| - "*" | |
| pull_request: | |
| branches: | |
| - master | |
| workflow_dispatch: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| concurrency: | |
| group: "${{ github.ref }}-${{ github.head_ref }}" | |
| cancel-in-progress: true | |
| jobs: | |
| build: | |
| name: Build | |
| # only run once if internal PR | |
| if: github.event_name == 'push' || github.event.pull_request.head.repo.full_name != github.repository | |
| uses: ./.github/workflows/_build-package.yml | |
| with: | |
| check-prerelease: ${{ github.event_name == 'workflow_dispatch' }} | |
| cache-package: true | |
| upload-package: true | |
| test-files: true | |
| test-imports: true | |
| unit-tests: | |
| name: Test ${{ matrix.label }} | |
| runs-on: ${{ matrix.os }} | |
| # only run once if internal PR | |
| if: github.event_name == 'push' || github.event.pull_request.head.repo.full_name != github.repository | |
| strategy: | |
| matrix: | |
| include: | |
| - label: earliest | |
| os: ubuntu-latest | |
| python-version: 3.9 | |
| mamba-deps: "rdkit==2022.09.1" | |
| coverage: false | |
| - label: baseline | |
| os: ubuntu-latest | |
| python-version: "3.10" | |
| mamba-deps: "rdkit~=2023.03.1" | |
| coverage: true | |
| - label: latest | |
| os: ubuntu-latest | |
| python-version: "3.12" | |
| # remove numpy<2 when MDAnalysis 2.8.0 is released | |
| mamba-deps: "rdkit 'numpy<2'" | |
| coverage: false | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v4 | |
| - name: Setup Conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| auto-update-conda: true | |
| use-mamba: true | |
| miniforge-variant: Mambaforge | |
| - name: Check conda and pip | |
| run: | | |
| which python | |
| python --version | |
| pip --version | |
| conda --version | |
| mamba --version | |
| - name: Install conda dependencies | |
| run: | | |
| mamba install uv ${{ matrix.mamba-deps }} | |
| mamba list | |
| - name: Install package through pip | |
| run: | | |
| uv pip install .[dev] | |
| uv pip list | |
| - name: Run tests | |
| run: | | |
| pytest --color=yes --disable-pytest-warnings --cov=prolif --cov-report=xml tests/ | |
| - name: Measure tests coverage | |
| if: matrix.coverage | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| files: ./coverage.xml | |
| fail_ci_if_error: true | |
| verbose: true | |
| token: ${{ secrets.CODECOV_TOKEN }} |