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fix: cap terminal dummies before atom typing for correct OPLS-AA types #3
Workflow file for this run
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| name: Tests | |
| on: | |
| push: | |
| branches: [ main, v1.0 ] | |
| pull_request: | |
| branches: [ main, v1.0 ] | |
| jobs: | |
| test: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ['3.10', '3.11', '3.12'] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: 'pip' | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install -e . | |
| pip install pytest pytest-cov pytest-mock pytest-randomly hypothesis | |
| - name: Run tests with coverage | |
| run: | | |
| pytest --cov=AutoPoly --cov-report=xml --cov-report=term-missing | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v4 | |
| if: matrix.python-version == '3.11' | |
| with: | |
| file: ./coverage.xml | |
| fail_ci_if_error: false |