python-app.yml

# This workflow will install Python dependencies, run tests and lint with a single version of Python
# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python

name: CI

on: [push, pull_request]

permissions:
  contents: read
  
defaults:
  run:
    shell: bash -el {0}  # Lets conda work

jobs:
  build:

    strategy:
        matrix:
          os: [ubuntu-latest, macos-latest]
        max-parallel: 5
    runs-on: ${{ matrix.os }}
    timeout-minutes: 30

    steps:
    - uses: actions/checkout@v3
    - uses: conda-incubator/setup-miniconda@v2
      with:
        environment-file: ${{ matrix.os == 'ubuntu-latest' && 'envs/environment-cpu.yml' || 'envs/environment-macos.yml' }}
        activate-environment: test
        auto-activate-base: true
        auto-update-conda: false
        remove-profiles: true
        architecture: x64
        clean-patched-environment-file: true
        run-post: true
        use-mamba: true
        miniforge-version: latest
    - name: Display Environment
      run: conda list
    - name: Install test dependencies
      run: |
        pip install -e .[test]
    - name: Lint with flake8
      run: |
        pip install flake8
        flake8 examol tests
    - name: Add quantum chemistry tools (Linux)
      if: ${{ matrix.os == 'ubuntu-latest' }}
      run: |
        sudo apt-get update
        sudo apt install -y cp2k
    - name: Run example
      run: examol run examples/redoxmers/spec.py:spec
    - name: Test with pytest
      if: ${{ matrix.os == 'ubuntu-latest' }}
      run: pytest --cov=examol --timeout=300 tests
    - name: Coveralls
      if: ${{ matrix.os == 'ubuntu-latest' }}
      run: |
        pip install coveralls
        coveralls --service=github
      env:
        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}