ci.yml

name: continuous-integration

on: [push, pull_request]

jobs:

  docs:

    runs-on: ubuntu-latest
    timeout-minutes: 30

    steps:
    - uses: actions/checkout@v4

    - name: Set up Python 3.12
      uses: actions/setup-python@v5
      with:
        python-version: 3.12

    - name: Cache python dependencies
      id: cache-pip
      uses: actions/cache@v4
      with:
        path: ~/.cache/pip
        key: pip-docs-${{ hashFiles('**/setup.json') }}
        restore-keys: |
          pip-docs-

    - name: Install python dependencies
      run: |
        pip install -e .[docs]

    - name: Install Latex compiler
      run: |
        sudo apt-get install -y latexmk dvipng texlive-latex-recommended texlive-latex-extra texlive-fonts-recommended

    - name: Build documentation
      env:
        READTHEDOCS: 'True'
      run: |
        SPHINXOPTS='-nW' make -C docs html


  pre-commit:

    runs-on: ubuntu-latest
    timeout-minutes: 30

    steps:
    - uses: actions/checkout@v4

    - name: Cache python dependencies
      id: cache-pip
      uses: actions/cache@v4
      with:
        path: ~/.cache/pip
        key: pip-pre-commit-${{ hashFiles('**/setup.json') }}
        restore-keys: |
          pip-pre-commit-

    - name: Set up Python 3.12
      uses: actions/setup-python@v5
      with:
        python-version: 3.12

    - name: Install python dependencies
      run: |
        pip install .[pre-commit]
        pip freeze

    - name: Run pre-commit
      run: |
        pre-commit run --all-files || (git status --short; git diff ; exit 1)

    # pylint in pre-commit only checks for errors, here we check for refactoring potential, warnings etc.
    - name: Run pylint strict
      continue-on-error: true
      run: |
        pylint aiida_kkr/


  tests:

    runs-on: ubuntu-latest
    timeout-minutes: 30

    strategy:
      fail-fast: false
      matrix:
        python-version: ["3.10", "3.11", "3.12"]
        aiida: [{version: 'aiida-core==2.6.3', name: '2.6.3'}]
        masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}]
        allowed-to-fail: [false]

    services:
      postgres:
        image: postgres:10
        env:
          POSTGRES_DB: test_${{ matrix.backend }}
          POSTGRES_PASSWORD: ''
          POSTGRES_HOST_AUTH_METHOD: trust
        options: >-
          --health-cmd pg_isready
          --health-interval 10s
          --health-timeout 5s
          --health-retries 5
        ports:
          - 5432:5432
      rabbitmq:
        image: rabbitmq:latest
        ports:
          - 5672:5672
      slurm:
        image: xenonmiddleware/slurm:17
        ports:
          - 5001:22

    steps:
    - uses: actions/checkout@v4

    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}

    - name: Install system dependencies
      run: |
        sudo apt update
        sudo apt install postgresql graphviz

    - name: Upgrade pip and setuptools
      # It is crucial to update `setuptools` or the installation of `pymatgen` can break
      run: |
        pip install --upgrade pip setuptools wheel
        pip --version

    - name: Install aiida-kkr
      run: |
        pip install ${{ matrix.aiida.version }} ${{ matrix.masci-tools.version }}
        pip install git+https://github.com/JuDFTteam/aiida-testing.git@4ddb0e48a8a720e8fca5f8d09576c5aff8c36dbf
        pip install .[testing]
        pip install reentry
        reentry scan
        pip freeze

    - name: Migrate AiiDA workflow caches
      if: matrix.aiida.name != '1.6.8'
      run: |
        cd ./tests/
        python migrate_exports.py

    - name: Fake JuKKR installation
      run: |
        cd tests/
        # fake installations of the JuKKR codes
        # and make sure kkr.x etc is found in the PATH (even necessary for the fakes)
        mkdir -p jukkr
        cd jukkr && export PATH="$PWD:$PATH"
        touch kkr.x; touch voronoi.exe; touch kkrflex.exe
        chmod +x kkr.x voronoi.exe kkrflex.exe

    - name: Run pytest
      if: ${{ ! matrix.allowed-to-fail }}
      run: |
        cd tests/
        GITHUB_SUITE=True ./run_all.sh
        ls
        ls ../

    - name: Run pytest allow failure
      if: ${{ matrix.allowed-to-fail }}
      run: |
        cd tests/
        GITHUB_SUITE=True ./run_all.sh || exit 0

    - name: Archive test output artifacts
      uses: actions/upload-artifact@v4
      if: failure()
      with:
        name: test-results-AIIDA__${{ matrix.aiida.name }}__MASCI__${{ matrix.masci-tools.name }}
        path: tests

    - name: Upload coverage to Codecov
      uses: codecov/codecov-action@v5
      with:
        token: ${{ secrets.CODECOV_TOKEN }}
        file: ./tests/coverage.xml
        fail_ci_if_error: true