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: Python application

on:
  push:
    branches:
      - main
      - dev
  pull_request:
    branches:
      - '*'

permissions:
  contents: read

jobs:
  build:

    runs-on: ubuntu-latest   

    steps:
    - uses: actions/checkout@v4
    - name: Set up Python 3.10 with conda
      uses: actions/setup-python@v3
      with:
        python-version: "3.10"
    - name: Add conda to system path
      run: |
        # $CONDA is an environment variable pointing to the root of the miniconda directory
        echo $CONDA/bin >> $GITHUB_PATH
    - name: Install dependencies
      run: |
        conda install conda-forge::gsl
        conda install conda-forge::dftbplus
        python -m pip install --upgrade pip
        pip install . 
    - name: Test with pytest
      run: |
        pip install '.[test]'
        python -m pytest --cov=ThermoScreening --cov-report=xml 
      shell: bash

    - name: Upload coverage to Codecov
      uses: codecov/codecov-action@v3
      with:
        token: ${{ secrets.CODECOV_TOKEN }}
        env_vars: OS,PYTHON
        fail_ci_if_error: true
        flags: unittests
        verbose: true