pythonapp.yml

name: test

on:
  push:
    branches:
      - master
  pull_request:
  workflow_dispatch:

concurrency:
    group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }}
    cancel-in-progress: true

env:
  CP2K_DEFAULT: "2023.1"
  TAG: "3.2.0"  # The nlesc-nano/nano-qmflows-manylinux tag
  PY_COLORS: "1"

jobs:
  test_conda:
    name: Test python ${{ matrix.version }} (conda) on ${{ matrix.os }}; ${{ matrix.special[0] }} ${{ matrix.special[1] }}
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
        special:
          - ["", ""]
        include:
          # GCC 7/11 tests
          - os: ubuntu-20.04
            version: "3.11"
            special: ["GCC", "7"]
          - os: ubuntu-latest
            version: "3.11"
            special: ["GCC", "12"]
          # CP2K 6.1/7.1/8.2/9.1/2022.1 tests
          - os: ubuntu-latest
            version: "3.11"
            special: ["CP2K", "6.1"]
          - os: ubuntu-latest
            version: "3.11"
            special: ["CP2K", "7.1"]
          - os: ubuntu-latest
            version: "3.11"
            special: ["CP2K", "8.2"]
          - os: ubuntu-latest
            version: "3.11"
            special: ["CP2K", "9.1"]
          - os: ubuntu-latest
            version: "3.11"
            special: ["CP2K", "2022.1"]
          # Pre-release tests
          - os: ubuntu-latest
            version: "3.11"
            special: ["pre-release", ""]
    steps:
    - uses: actions/checkout@v4
      with:
        fetch-depth: 0

    - name: Install CP2K
      run: |
        case "${{ matrix.special[0] }}" in
          "CP2K")
            CP2K_VERSION="${{ matrix.special[1] }}" ;;
          *)
            CP2K_VERSION=$CP2K_DEFAULT ;;
        esac
        bash scripts/download_cp2k.sh x86_64 $CP2K_VERSION

    - name: Info CP2K
      run: cp2k.ssmp --version

    - name: Install GCC
      if: matrix.special[0] == 'GCC'
      uses: egor-tensin/setup-gcc@v1
      with:
        version: ${{ matrix.special[1] }}
        platform: x64

    - name: Info GCC
      run: gcc --version

    - name: Setup conda
      uses: s-weigand/setup-conda@v1
      with:
        update-conda: true

    - name: Install dependencies
      run: |
        conda create -n test -c conda-forge python=${{ matrix.version }} boost eigen "libint>=2.6.0" highfive
        source $CONDA/bin/activate test
        case "${{ matrix.special[0] }}" in
          "pre-release")
            pip install --pre -r ./install_requirements.txt -r ./test_requirements.txt --upgrade --force-reinstall
            pip install git+https://github.com/SCM-NV/qmflows@master --upgrade
            pip install git+https://github.com/NLeSC/noodles@master --upgrade
            ;;
          *)
            pip install -r ./install_requirements.txt
            pip install -r ./test_requirements.txt
            ;;
        esac

    - name: Conda info
      run: |
        source $CONDA/bin/activate test
        conda info

    - name: Conda list
      run: conda list -n test

    - name: Install the package
      run: |
        source $CONDA/bin/activate test
        pip install -e . -vvv --no-deps

    - name: Test with pytest
      run: |
        source $CONDA/bin/activate test
        pytest -m "not (slow or long)"

    - name: coverage
      uses: codecov/codecov-action@v3
      with:
        file: ./coverage.xml
        name: codecov-umbrella

  test_pypi:
    name: Test python ${{ matrix.version }} (pypi) on ${{ matrix.os }}
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        version: ["3.8", "3.9", "3.10", "3.11", "3.12"]

    steps:
    - uses: actions/checkout@v4
      with:
        fetch-depth: 0

    - name: Build wheels
      uses: pypa/cibuildwheel@v2.16
      env:
        CIBW_BUILD: cp39-manylinux_x86_64
        CIBW_MANYLINUX_X86_64_IMAGE: "ghcr.io/nlesc-nano/manylinux2014_x86_64-qmflows:${{ env.TAG }}"

    - name: Set up Python
      uses: actions/setup-python@v4
      with:
        python-version: ${{ matrix.version }}

    - name: Install dependencies
      run: |
        WHL_NAME=$(python scripts/get_whl_name.py wheelhouse manylinux2014_x86_64)
        pip install "$WHL_NAME"[test]

    - name: Python info
      run: |
        which python
        python --version

    - name: Installed packages
      run: pip list

    - name: Test with pytest
      run: |
        bash scripts/download_cp2k.sh x86_64 $CP2K_DEFAULT
        bash scripts/prepare_test_dir.sh && cd /tmp/nanoqm
        pytest -m "not (slow or long)"

    - name: coverage
      uses: codecov/codecov-action@v3
      with:
        file: ./coverage.xml
        name: codecov-umbrella

  Linting:
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4

      - name: Set up Python on ubuntu-latest
        uses: actions/setup-python@v4
        with:
          python-version: "3.*"

      - name: Install linters
        run: pip install -r ./linting_requirements.txt

      - name: Python info
        run: |
          which python
          python --version

      - name: Installed packages
        run: pip list

      - name: Run flake8
        run: flake8 nanoqm test setup.py scripts

      - name: Run pydocstyle
        run: pydocstyle nanoqm

      - name: Run mypy
        run: mypy nanoqm setup.py scripts
        continue-on-error: true