Added qmllib optional flag (#118) #219
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| name: Test Python package | |
| on: | |
| push: | |
| branches: | |
| - '**' | |
| pull_request: | |
| branches: [ master ] | |
| jobs: | |
| test: | |
| name: Testing | |
| runs-on: "ubuntu-latest" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| strategy: | |
| matrix: | |
| python-version: ['3.9', '3.10', '3.11', '3.12', '3.13'] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| activate-environment: rmsd-dev | |
| environment-file: environment.yml | |
| python-version: ${{ matrix.python-version }} | |
| - run: pip install . | |
| - run: which calculate_rmsd | |
| - run: make test python=python | |
| - run: make format python=python | |
| - run: make build python=python | |
| - run: make test-dist python=python | |
| - run: for x in dist/*; do pip uninstall -y rmsd && pip install $x; done | |
| - run: pip uninstall -y rmsd && pip install $(find dist -name "*.whl" | tail -n 1)[qml] | |
| - run: which calculate_rmsd |