pythonpackage.yml

# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions

name: Tests

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

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

defaults:
    run:
        shell: bash

jobs:
    build:
        name: ${{ matrix.os }}; py ${{ matrix.version }}${{ matrix.special }}
        runs-on: ${{ matrix.os }}
        strategy:
            fail-fast: false
            matrix:
                os: [ubuntu-latest, macos-latest]
                version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
                special: [""]
                include:
                -   os: ubuntu-latest
                    special: '; pre-release'
                    version: '3.11'
                -   os: ubuntu-latest
                    special: '; slow'
                    version: '3.11'
        env:
            CP2K_DATA_DIR: "/home/runner/work/nano-CAT/nano-CAT/cp2k/data"
            MATCH: "/home/runner/work/nano-CAT/nano-CAT/MATCH/MATCH"
            PerlChemistry: "/home/runner/work/nano-CAT/nano-CAT/MATCH/PerlChemistry"

        steps:
            -   uses: actions/checkout@v4

            -   name: Install cp2k
                if: matrix.os == 'ubuntu-latest'
                run: |
                    git clone https://github.com/cp2k/cp2k -q
                    cd cp2k
                    git -c advice.detachedHead=false checkout tags/v9.1.0
                    wget -nv https://github.com/cp2k/cp2k/releases/download/v9.1.0/cp2k-9.1-Linux-x86_64.ssmp -O cp2k.ssmp
                    chmod a+rx cp2k.ssmp
                    mv cp2k.ssmp /usr/local/bin/cp2k.popt

            -   name: Install MATCH
                if: matrix.special == '; slow'
                run: |
                    git clone https://github.com/nlesc-nano/MATCH -q
                    cd MATCH
                    git -c advice.detachedHead=false checkout main
                    chmod -R a+rx MATCH/scripts
                    ln -s MATCH/scripts/*.pl /usr/local/bin/

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

            -   name: Install dependencies
                run: |
                    case "${{ matrix.special }}" in
                        "; pre-release")
                            pip install --pre -e .[test] --upgrade --force-reinstall
                            pip install git+https://github.com/nlesc-nano/CAT@master --upgrade
                            pip install git+https://github.com/nlesc-nano/auto-FOX@master --upgrade
                            pip install git+https://github.com/SCM-NV/qmflows@master --upgrade
                            pip install git+https://github.com/SCM-NV/PLAMS@master --upgrade
                            ;;
                        *)
                            pip install -e .[test]
                            pip install git+https://github.com/nlesc-nano/CAT@master --upgrade
                            ;;
                    esac

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

            -   name: Info installed packages
                run: pip list

            -   name: Info CP2K
                if: matrix.os == 'ubuntu-latest'
                run: cp2k.popt --version

            -   name: Run tests
                run: |
                    case "${{ matrix.special }}" in
                        "; slow")
                            pytest -m "slow" ;;
                        *)
                            pytest -m "not slow" ;;
                    esac

            -   name: Run codecov
                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 "flake8>=3.8.0"

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

            -   name: Installed packages
                run: pip list

            -   name: Run flake8
                run: flake8 nanoCAT tests