Add eigenvalues_and_occupations to wavefunction protocols #115
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| jobs: | |
| test: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.7", "3.9", "3.11"] | |
| pydantic-version: ["1", "2"] | |
| 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 poetry | |
| run: pip install poetry | |
| # Force pydantic 1.0 by modifying poetry dep "pydantic" string with in-place sed | |
| # -i is zero-length extension which does effectively in-place sub. | |
| # Can't do -i '' because Ubuntu sed is -i{suffix} whereas OSX sed is -i {suffix}... ugh | |
| # ^ start of line, pydantic, optional spaces and > sign, capture the version, replace with ^{version} | |
| # Should avoid also replacing the autodoc-pydantic spec later on. | |
| - name: Sed replace pydantic on repo | |
| run: | | |
| sed -i 's/^pydantic *= *">*= *\([0-9.]*\)"/pydantic = "^\1"/' pyproject.toml | |
| if: matrix.pydantic-version == '1' | |
| - name: Install repo with poetry (full deps) | |
| if: matrix.python-version != '3.9' | |
| run: poetry install --no-interaction --no-ansi --all-extras | |
| - name: Install repo with poetry (min deps) | |
| if: matrix.python-version == '3.9' | |
| run: poetry install --no-interaction --no-ansi --extras test | |
| - name: Run tests | |
| run: poetry run pytest -rws -v --cov=qcelemental --color=yes --cov-report=xml | |
| - 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: "3.7" | |
| - name: Install poetry | |
| run: pip install poetry | |
| # Force pydantic 1.0 by modifying poetry dep "pydantic" string with in-place sed (see above for details) | |
| - name: Sed replace pydantic on repo | |
| run: | | |
| sed -i 's/^pydantic *= *">*= *\([0-9.]*\)"/pydantic = "^\1"/' pyproject.toml | |
| - name: Install repo | |
| run: poetry install --no-interaction --no-ansi | |
| - name: Build Documentation | |
| run: bash scripts/build_docs.sh | |
| - 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/ |