BigChem implementation #317
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| # Testing with packages that are available from PIP | |
| # this is faste than the tests needing conda | |
| name: Tests with Pip | |
| on: | |
| push: | |
| branches: [ master ] | |
| pull_request: | |
| # The branches below must be a subset of the branches above | |
| branches: [ master ] | |
| schedule: | |
| - cron: '36 21 * * 6' | |
| jobs: | |
| build-linux: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: [ "3.7", "3.8", "3.9", "3.10", "3.11", "3.12" ] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: 'pip' | |
| # most of the dependencies | |
| - name: Install dependencies with PIP | |
| run: | | |
| pip install numpy networkx six pytest pytest-cov ase | |
| # rdkit: PyPi only supplies it for 3.7-3.11 | |
| - name: Install rdkit | |
| if: matrix.python-version != '3.12' | |
| run: | | |
| pip install rdkit | |
| - name: pytest | |
| run: | | |
| pytest -v --cov=geometric geometric/tests/ | |
| # - name: Codecov upload | |
| # uses: codecov/codecov-action@v1 | |
| # with: | |
| # flags: unittests-pip | |
| # fail_ci_if_error: true | |
| # verbose: true |