RDKit and OpenBabel cleanup #849
Workflow file for this run
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| name: pytest | |
| on: | |
| push: | |
| branches: | |
| - "develop" | |
| - "master" | |
| pull_request: | |
| branches: | |
| - "*" | |
| schedule: | |
| # Nightly tests (on master) | |
| - cron: "0 0 * * *" | |
| defaults: | |
| run: | |
| # conda setup requires this special shell | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: Test ${{ matrix.os }}-${{ matrix.python-version }}-${{ matrix.chemlib }}-${{ matrix.graphlib }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [macOS-latest, ubuntu-latest, windows-latest] | |
| python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"] | |
| chemlib: [obabel, rdkit] | |
| graphlib: [nx, gt] | |
| # graph-tools does not work on Windows | |
| exclude: | |
| - {os: "windows-latest", graphlib: "gt"} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Info | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| environment-file: devtools/conda-envs/spyrmsd-test-${{ matrix.chemlib }}-${{ matrix.graphlib }}.yaml | |
| channels: conda-forge,defaults | |
| activate-environment: spyrmsd | |
| auto-update-conda: true | |
| auto-activate-base: false | |
| show-channel-urls: true | |
| - name: Install | |
| run: | | |
| python -m pip install . --no-deps | |
| conda list | |
| - name: Test | |
| run: | | |
| pytest -v --benchmark --cov=spyrmsd --cov-report=xml --color=yes tests/ | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}-${{ matrix.chemlib }}-${{ matrix.graphlib }} |