Simplify Dask tutorial #7852
Workflow file for this run
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| name: tests | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| branches: | |
| - main | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref }} | |
| cancel-in-progress: true | |
| jobs: | |
| tests-core: | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.9", "3.12"] | |
| os: [ubuntu-latest, windows-latest] | |
| exclude: | |
| - os: windows-latest | |
| python-version: "3.9" | |
| 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@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - name: Install pip packages | |
| run: | | |
| pip install -r tests/requirements.txt | |
| pip install .[dev] | |
| - name: Run tests with pytest | |
| run: pytest --cov=quacc --cov-report=xml | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 | |
| if: github.repository == 'Quantum-Accelerators/quacc' | |
| tests-covalent: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.10"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - name: Install pip packages | |
| run: | | |
| pip install -r tests/requirements.txt | |
| pip install -r tests/requirements-covalent.txt | |
| pip install .[dev] | |
| - name: Start Covalent server | |
| run: covalent start | |
| - name: Run tests with pytest | |
| run: pytest tests/covalent --cov=quacc --cov-report=xml | |
| - name: Stop Covalent server | |
| run: covalent stop | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 | |
| if: github.repository == 'Quantum-Accelerators/quacc' | |
| tests-engines: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.11"] | |
| wflow_engine: [dask, parsl, 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@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - name: Install pip packages | |
| run: | | |
| pip install -r tests/requirements.txt | |
| pip install -r tests/requirements-${{ matrix.wflow_engine }}.txt | |
| pip install .[dev] | |
| - name: Run tests with pytest | |
| run: pytest tests/${{ matrix.wflow_engine }} --cov=quacc --cov-report=xml | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 | |
| if: github.repository == 'Quantum-Accelerators/quacc' | |
| tests-psi4: | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.11"] | |
| 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@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - 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 python=3.11 -c conda-forge/label/libint_dev -c conda-forge --solver libmamba | |
| - name: Install pip packages | |
| run: | | |
| pip install -r tests/requirements.txt | |
| pip install .[dev] | |
| - name: Run tests with pytest | |
| run: pytest -k 'psi4' --cov=quacc --cov-report=xml | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 | |
| if: github.repository == 'Quantum-Accelerators/quacc' | |
| tests-defects-phonons: | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.11"] | |
| 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@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - name: Set up conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: quacc-env | |
| - name: Install pip packages | |
| run: | | |
| pip install -r tests/requirements.txt | |
| pip install -r tests/requirements-defects-phonons.txt | |
| pip install .[dev] | |
| - name: Run tests with pytest | |
| run: pytest -k 'defects or phonon' --cov=quacc --cov-report=xml | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 | |
| if: github.repository == 'Quantum-Accelerators/quacc' | |
| tests-tblite-dftbplus: | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.11"] | |
| 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@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - 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 -r tests/requirements.txt | |
| pip install -r tests/requirements-tblite-dftbplus.txt | |
| pip install .[dev] | |
| - name: Run tests with pytest | |
| run: pytest -k 'dftb or tblite' --cov=quacc --cov-report=xml | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 | |
| if: github.repository == 'Quantum-Accelerators/quacc' | |
| tests-qchem-sella-newtonnet: | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.11"] | |
| 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@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - 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 -r tests/requirements.txt | |
| pip install -r tests/requirements-qchem-sella-newtonnet.txt | |
| pip install .[dev] | |
| - name: Run tests with pytest | |
| run: pytest -k 'qchem or sella or newtonnet' --cov=quacc --cov-report=xml | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 | |
| if: github.repository == 'Quantum-Accelerators/quacc' |