Migration to joblib + new build system + separate reusable publish workflow #4
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| name: scikit_mol ci | |
| on: | |
| push: | |
| branches: [main] | |
| tags: ['v*'] | |
| pull_request: | |
| branches: [main] | |
| # cancel previously running tests if new commits are made | |
| # https://docs.github.com/en/actions/examples/using-concurrency-expressions-and-a-test-matrix | |
| concurrency: | |
| group: actions-id-${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }} | |
| cancel-in-progress: true | |
| jobs: | |
| # run pytests for scikit_mol | |
| tests: | |
| name: pytest ${{ matrix.os }}::py${{ matrix.python-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| max-parallel: 6 | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest, windows-latest] | |
| python-version: ["3.10"] | |
| include: | |
| # test python version compatibility on linux only | |
| - os: ubuntu-latest | |
| python-version: 3.13 | |
| - os: ubuntu-latest | |
| python-version: 3.12 | |
| - os: ubuntu-latest | |
| python-version: 3.11 | |
| - os: ubuntu-latest | |
| python-version: 3.10 | |
| - os: ubuntu-latest | |
| python-version: 3.9 | |
| steps: | |
| - name: Checkout scikit_mol | |
| uses: actions/checkout@v4 | |
| - name: Install uv and set the python version | |
| uses: astral-sh/setup-uv@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install scikit_mol | |
| run: uv sync --dev | |
| - name: Cache tests/data | |
| uses: actions/cache@v4 | |
| with: | |
| path: tests/data | |
| key: ${{ runner.os }}-${{ hashFiles('tests/conftest.py') }} | |
| - name: Run Tests | |
| run: uv run pytest --cov=./scikit_mol . | |
| publish: | |
| name: Publish to PyPI with uv | |
| if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v') | |
| needs: tests | |
| uses: ./.github/workflows/publish.yaml | |
| with: | |
| python-version: "3.9" | |
| is-draft: true | |
| secrets: | |
| pypi-password: ${{ secrets.pypi-password }} | |