Bump pymatgen from 2024.10.3 to 2024.11.13 #14171
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| name: tests | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref }} | |
| cancel-in-progress: true | |
| jobs: | |
| tests-core: | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.10", "3.12"] | |
| os: [ubuntu-latest, windows-latest] | |
| exclude: | |
| - os: windows-latest | |
| python-version: "3.10" | |
| runs-on: ${{ matrix.os }} | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: tests/requirements**.txt | |
| - name: Install pip packages | |
| run: | | |
| pip install uv | |
| uv pip install --system -r tests/requirements.txt "quacc[dev] @ ." | |
| - name: Run tests with pytest (w/ coverage) | |
| if: matrix.python-version != '3.12' | |
| run: pytest --durations=10 --cov=quacc --cov-report=xml | |
| - name: Run tests with pytest (w/o coverage) | |
| if: matrix.python-version == '3.12' | |
| run: pytest --durations=10 | |
| - name: Upload code coverage report to Artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: ${{ github.job }} ${{ matrix.python-version }} ${{ matrix.os }} coverage report | |
| path: "coverage.xml" | |
| retention-days: 1 | |
| tests-engines: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| wflow_engine: [covalent, dask, parsl, prefect, redun, jobflow] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.wflow_engine == 'covalent' && '3.10' || '3.11' }} | |
| cache: pip | |
| cache-dependency-path: tests/requirements**.txt | |
| - name: Set up conda | |
| if: matrix.wflow_engine == 'dask' | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: "3.11" | |
| activate-environment: quacc-env | |
| - name: Install conda packages | |
| if: matrix.wflow_engine == 'dask' | |
| run: conda install -c conda-forge qe | |
| - name: Install pip packages | |
| run: | | |
| pip install uv | |
| uv pip install --system -r tests/requirements.txt -r tests/requirements-${{ matrix.wflow_engine }}.txt -r tests/requirements-phonons.txt "quacc[dev] @ ." | |
| - name: Start Covalent server | |
| if: matrix.wflow_engine == 'covalent' | |
| run: covalent start | |
| - name: Run tests with pytest | |
| run: pytest --durations=10 tests/${{ matrix.wflow_engine }} --cov=quacc --cov-report=xml | |
| - name: Combine Coverage Reports | |
| if: matrix.wflow_engine == 'dask' | |
| run: | | |
| coverage combine -a | |
| coverage xml | |
| - name: Upload code coverage report to Artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: ${{ github.job }} ${{ matrix.wflow_engine }} coverage report | |
| path: "coverage.xml" | |
| retention-days: 1 | |
| tests-psi4: | |
| strategy: | |
| fail-fast: true | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.11" | |
| cache: pip | |
| cache-dependency-path: tests/requirements**.txt | |
| - name: Set up conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: quacc-env | |
| - name: Install conda packages | |
| run: | | |
| conda install -n base conda-libmamba-solver | |
| conda install psi4 -c conda-forge --solver libmamba | |
| - name: Install pip packages | |
| run: | | |
| pip install uv | |
| uv pip install --system -r tests/requirements.txt "quacc[dev] @ ." | |
| - name: Run tests with pytest | |
| run: pytest -k 'psi4' --durations=10 --cov=quacc --cov-report=xml | |
| - name: Upload code coverage report to Artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: ${{ github.job }} coverage report | |
| path: "coverage.xml" | |
| retention-days: 1 | |
| tests-defects-phonons-espresso: | |
| strategy: | |
| fail-fast: true | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.11" | |
| cache: pip | |
| cache-dependency-path: tests/requirements**.txt | |
| - name: Set up conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: quacc-env | |
| - name: Install conda packages | |
| run: conda install -c conda-forge qe | |
| - name: Install pip packages | |
| run: | | |
| pip install uv | |
| uv pip install --system -r tests/requirements.txt -r tests/requirements-defects.txt -r tests/requirements-phonons.txt "quacc[dev] @ ." | |
| - name: Run tests with pytest | |
| run: pytest -k 'defects or phonon or espresso' --durations=10 --cov=quacc --cov-report=xml | |
| - name: Upload code coverage report to Artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: ${{ github.job }} coverage report | |
| path: "coverage.xml" | |
| retention-days: 1 | |
| tests-tblite-dftbplus: | |
| strategy: | |
| fail-fast: true | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.11" | |
| cache: pip | |
| cache-dependency-path: tests/requirements**.txt | |
| - name: Set up conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: quacc-env | |
| - name: Install conda packages | |
| run: conda install -c conda-forge dftbplus | |
| - name: Install pip packages | |
| run: | | |
| pip install uv | |
| uv pip install --system -r tests/requirements.txt -r tests/requirements-tblite.txt -r tests/requirements-phonons.txt "quacc[dev] @ ." | |
| - name: Run tests with pytest | |
| run: pytest -k 'dftb or tblite' --durations=10 --cov=quacc --cov-report=xml | |
| - name: Upload code coverage report to Artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: ${{ github.job }} coverage report | |
| path: "coverage.xml" | |
| retention-days: 1 | |
| tests-qchem-sella: | |
| strategy: | |
| fail-fast: true | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.11" | |
| cache: pip | |
| cache-dependency-path: tests/requirements**.txt | |
| - name: Set up conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: quacc-env | |
| - name: Install conda packages | |
| run: conda install -c conda-forge openbabel | |
| - name: Install pip packages | |
| run: | | |
| pip install uv | |
| uv pip install --system -r tests/requirements.txt -r tests/requirements-sella.txt "quacc[dev] @ ." | |
| - name: Run tests with pytest | |
| run: pytest -k 'qchem or sella' --durations=10 --cov=quacc --cov-report=xml | |
| - name: Upload code coverage report to Artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: ${{ github.job }} coverage report | |
| path: "coverage.xml" | |
| retention-days: 1 | |
| tests-mlps: | |
| strategy: | |
| fail-fast: true | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.11" | |
| cache: pip | |
| cache-dependency-path: tests/requirements**.txt | |
| - name: Install pip packages | |
| run: | | |
| pip install uv | |
| uv pip install --system -r tests/requirements.txt -r tests/requirements-mlp.txt -r tests/requirements-newtonnet.txt -r tests/requirements-sella.txt -r tests/requirements-phonons.txt "quacc[dev] @ ." | |
| - name: Run tests with pytest | |
| run: pytest -k 'mlp or newtonnet' --durations=10 --cov=quacc --cov-report=xml | |
| - name: Upload code coverage report to Artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: ${{ github.job }} coverage report | |
| path: "coverage.xml" | |
| retention-days: 1 | |
| tests-mp: | |
| strategy: | |
| fail-fast: true | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.11" | |
| cache: pip | |
| cache-dependency-path: tests/requirements**.txt | |
| - name: Install pip packages | |
| run: | | |
| pip install uv | |
| uv pip install --system -r tests/requirements.txt -r tests/requirements-mp.txt "quacc[dev] @ ." | |
| - name: Run tests with pytest | |
| run: pytest -k 'mp_' --durations=10 --cov=quacc --cov-report=xml | |
| - name: Upload code coverage report to Artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: ${{ github.job }} coverage report | |
| path: "coverage.xml" | |
| retention-days: 1 | |
| codecov: | |
| needs: | |
| - tests-core | |
| - tests-engines | |
| - tests-psi4 | |
| - tests-defects-phonons-espresso | |
| - tests-tblite-dftbplus | |
| - tests-qchem-sella | |
| - tests-mlps | |
| - tests-mp | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v4 | |
| - name: Download coverage artifacts | |
| uses: actions/download-artifact@v4 | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v5 | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
| with: | |
| fail_ci_if_error: true |