test-pip.yml

# Testing with packages that are available from PIP
# this is faste than the tests needing conda

name: Tests with Pip

on:
  push:
    branches: [ master ]
  pull_request:
    # The branches below must be a subset of the branches above
    branches: [ master ]
  schedule:
    - cron: '36 21 * * 6'

jobs:
  build-linux:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: [ "3.7", "3.8", "3.9", "3.10" ]

    steps:
      - uses: actions/checkout@v3
      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v4
        with:
          python-version: ${{ matrix.python-version }}
          cache: 'pip'

      # most of the dependencies
      - name: Install dependencies with PIP
        run: |
          pip install numpy networkx six pytest pytest-cov ase

      # rdkit: PyPi only supplies it for 3.7 and above
      - name: Install rdkit
        if: matrix.python-version != '3.6'
        run: |
          pip install rdkit

      - name: pytest
        run: |
          pytest -v --cov=geometric  geometric/tests/

      # - name: Codecov upload
      #   uses: codecov/codecov-action@v1
      #   with:
      #     flags: unittests-pip
      #     fail_ci_if_error: true
      #     verbose: true