ci.yml

name: ase-fleur

on: [push, pull_request, workflow_dispatch, workflow_call]

jobs:

  linting:
    runs-on: ubuntu-latest
    strategy:
      max-parallel: 4
      matrix:
        python-version: [3.8]

    steps:
    - uses: actions/checkout@v2
      with:
        fetch-depth: 0
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v2
      with:
        python-version: ${{ matrix.python-version }}
    - name: Install dependencies
      run: |
        pip install git+https://gitlab.com/ase/ase.git@master
        pip install -e .[pre-commit,testing]
    - name: Run pre-commit
      run: |
        pre-commit run --all-files || (git status --short; git diff ; exit 1)

  tests:

    strategy:
      max-parallel: 20
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        python-version: ["3.7","3.8","3.9","3.10","3.11"]

    runs-on: ${{ matrix.os }}

    steps:
    - uses: actions/checkout@v2
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v2
      with:
        python-version: ${{ matrix.python-version }}
    - name: Install dependencies
      run: |
        pip install git+https://gitlab.com/ase/ase.git@master
        pip install -e .[testing]
    - name: pytest
      run: |
        pytest
    - name: Upload to Codecov
      uses: codecov/codecov-action@v3

  calulator-test:
    name: Test Fleur Calculator
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        python-version: ["3.8",]
        fleur-version: ["6.0"]

    steps:
      - uses: actions/checkout@v2

      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v2
        with:
          python-version: ${{ matrix.python-version }}

      - name: Install dependencies
        run: |
          pip install git+https://gitlab.com/ase/ase.git@master
          pip install -e .[testing]

      - name: Setup Conda
        uses: s-weigand/setup-conda@v1
        with:
          conda-channels: conda-forge
          update-conda: true
          python-version: ${{ matrix.python-version }}

      - name: Install mamba
        run: |
          conda --version
          conda install mamba

      - name: Install Fleur code from conda
        run: |
          mamba install fleur=${{ matrix.fleur-version }}
          fleur_MPI -h
          inpgen -h

      - name: pytest
        run: |
          mkdir -p ~/.config/ase
          cp test-files/ase_test.conf ~/.config/ase/ase.conf
          pytest --calculator

      - name: Upload to Codecov
        uses: codecov/codecov-action@v3