tests.yaml

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@v5
        with:
          python-version: ${{ matrix.python-version }}
          cache: pip
          cache-dependency-path: tests/requirements**.txt

      - name: Install pip packages
        run: |
          pip install -r tests/requirements.txt
          pip install .[dev]

      - name: Run tests with pytest
        run: pytest --durations=10 --cov=quacc --cov-report=xml

      - name: Upload code coverage report to Artifact
        uses: actions/upload-artifact@v3
        with:
          name: ${{ github.job }} ${{ matrix.python-version }} ${{ matrix.os }} coverage report
          path: "coverage.xml"
          retention-days: 1

  tests-engines-covalent:
    runs-on: ubuntu-latest
    strategy:
      fail-fast: true

    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: "3.10"
          cache: pip
          cache-dependency-path: tests/requirements**.txt

      - name: Install pip packages
        run: |
          pip install -r tests/requirements.txt
          pip install -r tests/requirements-covalent.txt
          pip install -r tests/phonopy.txt
          pip install .[dev]

      - name: Start Covalent server
        run: covalent start

      - name: Run tests with pytest
        run: pytest --durations=10 tests/covalent --cov=quacc --cov-report=xml

      - name: Stop Covalent server
        run: covalent stop

      - name: Upload code coverage report to Artifact
        uses: actions/upload-artifact@v3
        with:
          name: ${{ github.job }} coverage report
          path: "coverage.xml"
          retention-days: 1

  tests-engines:
    runs-on: ubuntu-latest
    strategy:
      fail-fast: true
      matrix:
        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@v5
        with:
          python-version: "3.11"
          cache: pip
          cache-dependency-path: tests/requirements**.txt

      - name: Install pip packages
        run: |
          pip install -r tests/requirements.txt
          pip install -r tests/requirements-${{ matrix.wflow_engine }}.txt
          pip install -r tests/phonopy.txt
          pip install .[dev]

      - name: Run tests with pytest
        run: pytest --durations=10 tests/${{ matrix.wflow_engine }} --cov=quacc --cov-report=xml

      - name: Upload code coverage report to Artifact
        uses: actions/upload-artifact@v3
        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 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' --durations=10 --cov=quacc --cov-report=xml

      - name: Upload code coverage report to Artifact
        uses: actions/upload-artifact@v3
        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 -r tests/requirements.txt
          pip install -r tests/requirements-defects.txt
          pip install -r tests/requirements-phonopy.txt
          pip install .[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@v3
        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 -r tests/requirements.txt
          pip install -r tests/requirements-tblite.txt
          pip install -r tests/requirements-phonopy.txt
          pip install .[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@v3
        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
          conda install -c pytorch pytorch

      - name: Install pip packages
        run: |
          pip install -r tests/requirements.txt
          pip install -r tests/requirements-sella.txt
          pip install .[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@v3
        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: 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-mlp.txt
          pip install -r tests/requirements-newtonnet.txt
          pip install .[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@v3
        with:
          name: ${{ github.job }} coverage report
          path: "coverage.xml"
          retention-days: 1

  codecov:
    needs:
      - tests-core
      - tests-engines-covalent
      - tests-engines
      - tests-psi4
      - tests-defects-phonons-espresso
      - tests-qchem-sella
      - tests-mlps
    runs-on: ubuntu-latest
    steps:
      - name: Checkout
        uses: actions/checkout@v4

      - name: Download coverage artifacts
        uses: actions/download-artifact@v3

      - name: Upload coverage to Codecov
        uses: Wandalen/wretry.action@v1
        with:
          action: codecov/codecov-action@v3
          attempt_limit: 5
          attempt_delay: 30000
          with: |
            fail_ci_if_error: true