Support mol2 files as ground truth #38
Workflow file for this run
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| name: Testing | |
| on: [pull_request, workflow_dispatch] | |
| permissions: | |
| contents: read | |
| jobs: | |
| testing: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| os: [ubuntu-latest, macos-latest, windows-latest] | |
| python: ["3.8", "3.9", "3.10", "3.11", "3.12"] | |
| steps: | |
| - name: Checkout source | |
| uses: actions/checkout@v3 | |
| - name: Setup Python ${{ matrix.python }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python }} | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install flit pytest pytest-cov pytest-github-actions-annotate-failures | |
| flit install | |
| - name: Cache for pytest | |
| uses: actions/cache@v3 | |
| env: | |
| cache-name: cache_pytest | |
| with: | |
| path: ~/.cache/pytest_env | |
| key: ${{ env.cache-name }}_${{ runner.os }}_${{ env.pythonLocation }} | |
| restore-keys: | | |
| - ${{ env.cache-name }}_${{ runner.os }} | |
| - ${{ env.cache-name }} | |
| - name: Test with pytest | |
| run: | | |
| pytest --doctest-modules --junitxml=junit/test-results-${{ matrix.python-version }}.xml | |
| - name: Upload pytest test results | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| name: pytest-results-${{ matrix.python-version }} | |
| path: junit/test-results-${{ matrix.python-version }}.xml | |
| if: ${{ always() }} |