main.yml

# This is a basic workflow to help you get started with Actions
name: ci-tests

# Controls when the action will run. Triggers the workflow on push or pull request
# events but only for the master branch
on:
  push:
    # Only running on master in case there are direct merges
    branches: [ main ]
    #branches: [ master, ReactAims_documentation, harry_branch, cube_file_read, jack_molecules, ob ]
  pull_request:
    # Run on all pull requests when updated.

# A workflow run is made up of one or more jobs that can run sequentially or in parallel
jobs:
  # This workflow contains a single job called "build"
  build:
    # This allows us to find the workflow in checks
    name: ci-test-build
    
    # The type of runner that the job will run on
    runs-on: ubuntu-latest

    # Steps represent a sequence of tasks that will be executed as part of the job
    steps:
    
    # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it
    - uses: actions/checkout@v2
    
    # Ensure we are running Python v3.x
    - name: Set up Python
      uses: actions/setup-python@v1
      with:
        # Issues with bdist_wheel on v3.9
        #python-version: '3.x'
        python-version: '3.7'
    
    # Install ASE so we can run our tests 
    - name: Install dependencies
      run: |
        python -m pip install --upgrade pip
        python -m pip install --upgrade ase
        python -m pip install --upgrade catlearn
        python -m pip install --upgrade ase-gpatom
        python -m pip install --upgrade pytest
        python -m pip install --upgrade pytest-cov
        python -m pip install torch torchvision torchaudio
        python -m pip install --upgrade mace-torch
        python -m pip install pymatgen
        
    
    # Setup Python environment
    - name: Setup Python environment
      run: |
        # This is debug, as setting the Python Path wasn't obvious.
        # echo $PWD
        # ls -lrt
        # env | sort
        #
        # This is depreciated. It can be over-ridden with:
        # echo "ACTIONS_ALLOW_UNSECURE_COMMANDS=true" >> $GITHUB_ENV
        # echo "::set-env name=PYTHONPATH::/home/runner/work/carmm/carmm"
        #
        # Example new implementation from: https://docs.github.com/en/free-pro-team@latest/actions/reference/workflow-commands-for-github-actions#environment-files
        echo "PYTHONPATH=/home/runner/work/carmm/carmm:$PYTHONPATH" >> $GITHUB_ENV

#    # Look for codebreaking syntax errors and highlight style errors
#    - name: Lint with flake8
#      run: |
#        pip install flake8
#        # stop the build if there are Python syntax errors or undefined names
#        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
#        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
#        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics

    # Runs a set of commands using the runners shell
    # Updated to run on pytest so we might be able to export data
    - name: Run the examples
      run: |
        cd examples
        pytest --cov=../ --cov-report=xml *.py

    # Upload all the data on coverage to CodeCov
    - name: Upload coverage to Codecov
      uses: codecov/codecov-action@v4
      with:
        token: ${{ secrets.CODECOV_TOKEN }}
        file: ./examples/coverage.xml
        flags: unittests