Csse layout 536 input_data (#358) #381
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - master | |
| - next2024 | |
| pull_request: | |
| branches: | |
| - master | |
| - next2024 | |
| schedule: | |
| - cron: "9 16 * * 1" | |
| jobs: | |
| test: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.8", "3.9", "3.10", "3.11", "3.12", "3.13"] | |
| pydantic-version: ["2"] | |
| runs-on: [ubuntu-latest, windows-latest] | |
| name: "🐍 ${{ matrix.python-version }} • ${{ matrix.pydantic-version }} • ${{ matrix.runs-on }}" | |
| runs-on: ${{ matrix.runs-on }} | |
| steps: | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Checkout Code | |
| uses: actions/checkout@v3 | |
| - name: Install QCElemental (full deps) | |
| if: matrix.python-version != '3.8' && matrix.python-version != '3.10' | |
| run: pip install '.[test,viz,align,standard]' | |
| - name: Install QCElemental (min deps) | |
| if: matrix.python-version == '3.8' || matrix.python-version == '3.10' | |
| run: pip install '.[test]' | |
| - name: Run tests | |
| run: pytest -rws -v --cov=qcelemental --color=yes --cov-report=xml #-k "not pubchem_multiout_g" | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 # NEEDS UPDATE TO v3 https://github.com/codecov/codecov-action | |
| - name: QCSchema Examples Deploy | |
| uses: JamesIves/[email protected] | |
| #if: github.event_name == 'push' && github.repository == 'MolSSI/QCElemental' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' ) | |
| if: false | |
| with: | |
| branch: qcschema-examples | |
| folder: qcelemental/tests/qcschema_instances | |
| build_documentation: | |
| needs: [test] | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| name: Set up Python | |
| with: | |
| python-version: "3.10" | |
| - name: Setup Graphviz | |
| uses: ts-graphviz/setup-graphviz@v2 | |
| - name: Install repo | |
| run: pip install '.[docs]' | |
| - name: Build Documentation | |
| run: sphinx-build docs/ build/docs | |
| - name: GitHub Pages Deploy | |
| uses: JamesIves/[email protected] | |
| if: github.event_name == 'push' && github.repository == 'MolSSI/QCElemental' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' ) | |
| with: | |
| branch: gh-pages | |
| folder: build/docs/ |