tests.yml

name: Tests

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

concurrency:
  group: ${{ github.workflow }}-${{ github.ref }}
  cancel-in-progress: true

jobs:
  build-and-test:
    strategy:
      fail-fast: false
      matrix:
        python-version: ["3.7"]
        os: [ubuntu-latest]

    runs-on: ${{ matrix.os }}

    steps:
    - uses: actions/checkout@v4
      with:
        lfs: true

    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}

    - name: Set up conda
      uses: conda-incubator/setup-miniconda@v3
      with:
        python-version: ${{ matrix.python-version }}
        activate-environment: mdproptools-env

    - name: Install dependencies
      run: |
        source /usr/share/miniconda/etc/profile.d/conda.sh
        conda activate mdproptools-env
        conda install -c conda-forge openbabel
        pip install .[dev]

    - name: Run tests using pytest
      run: |
        source /usr/share/miniconda/etc/profile.d/conda.sh
        conda activate mdproptools-env
        pytest --durations=10 --cov=mdproptools --cov-report=xml -s

    - name: Upload coverage reports to Codecov
      uses: codecov/codecov-action@v4.0.1
      with:
        token: ${{ secrets.CODECOV_TOKEN }}
        slug: molmd/mdproptools