tests.yaml

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@v4
        env:
          CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
        with:
          fail_ci_if_error: true