removing extra import to avoid CI/CD issues #4
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| name: Tests | |
| on: | |
| push: | |
| branches: [ master, nitinmad, main ] | |
| pull_request: | |
| branches: [ master, nitinmad, main ] | |
| jobs: | |
| test: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest, windows-latest] | |
| python-version: ['3.12'] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup Miniconda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: chemml_env | |
| - name: Install conda-forge dependencies | |
| shell: bash -l {0} | |
| run: | | |
| conda install -c conda-forge openbabel nb_conda_kernels python-graphviz tk -y | |
| pip install openbabel-wheel | |
| - name: Install PyTorch (Ubuntu/macOS) | |
| if: runner.os != 'Windows' | |
| shell: bash -l {0} | |
| run: | | |
| pip install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cpu | |
| - name: Install PyTorch (Windows) | |
| if: runner.os == 'Windows' | |
| shell: bash -l {0} | |
| run: | | |
| pip install torch torchvision torchaudio | |
| - name: Install ChemML and dependencies | |
| shell: bash -l {0} | |
| run: | | |
| pip install --upgrade pip setuptools wheel | |
| pip install -e . --use-pep517 | |
| pip install pytest pytest-cov | |
| - name: Configure matplotlib for CI | |
| shell: bash -l {0} | |
| run: | | |
| mkdir -p ~/.config/matplotlib | |
| echo "backend: Agg" > ~/.config/matplotlib/matplotlibrc | |
| - name: Run tests | |
| shell: bash -l {0} | |
| env: | |
| MPLBACKEND: Agg | |
| run: | | |
| pytest tests/ -v --tb=short --cov=chemml --cov-report=xml --cov-report=term -k "not test_Dragon" | |
| - name: Upload coverage reports to GitHub | |
| uses: actions/upload-artifact@v4 | |
| if: always() | |
| with: | |
| name: coverage-report-${{ matrix.os }}-${{ matrix.python-version }} | |
| path: coverage.xml | |
| retention-days: 30 |