Merge pull request #53 from EBjerrum/handle_invalid_molecules #155
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| name: scikit_mol ci | |
| on: [push, pull_request] | |
| 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: 3.12 | |
| - os: ubuntu-latest | |
| python-version: 3.11 | |
| - os: ubuntu-latest | |
| python-version: 3.10 | |
| - os: ubuntu-latest | |
| python-version: 3.9 | |
| - os: ubuntu-latest | |
| python-version: 3.8 | |
| - os: ubuntu-latest | |
| python-version: 3.7 | |
| steps: | |
| - name: Checkout scikit_mol | |
| uses: actions/checkout@v3 | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install scikit_mol | |
| run: python -m pip install -e .[dev] | |
| - name: Cache tests/data | |
| uses: actions/cache@v3 | |
| with: | |
| path: tests/data | |
| key: ${{ runner.os }}-${{ hashFiles('tests/conftest.py') }} | |
| - name: Run Tests | |
| run: pytest --cov=./scikit_mol . | |
| # deploy scikit_mol to pypi for tagged commits if tests pass | |
| deploy: | |
| needs: [ tests ] | |
| name: deploy to pypi | |
| runs-on: ubuntu-latest | |
| # this checks that the commit is a tagged commit | |
| if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags') | |
| steps: | |
| - uses: actions/checkout@v3 | |
| with: | |
| fetch-depth: 0 | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: 3.8 | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| python -m pip install build | |
| - name: Build a binary wheel and a source tarball | |
| run: | | |
| python -m build . | |
| # push all tagged versions to pypi.org | |
| - name: Publish package to PyPI | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| user: __token__ | |
| password: ${{ secrets.pypi_password }} |