python-package.yml

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

name: pythonQEPest

on:
  push:
    branches: [ "development" ]
  pull_request:
    branches: [ "development", "release" ]
  workflow_dispatch:

jobs:
  build:
    runs-on: ubuntu-24.04
    strategy:
      fail-fast: false
      matrix:
        python-version: [ "3.12", "3.13", "3.14" ]

    steps:
      - uses: actions/checkout@v6
      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v6
        with:
          python-version: ${{ matrix.python-version }}

      - name: Install Poetry
        uses: snok/install-poetry@v1
        with:
          version: latest
          virtualenvs-create: true
          virtualenvs-in-project: true

      - name: Install dependencies
        run: |
          poetry install --with dev --extras "rdkit gui" --no-interaction

      - name: Test with pytest (coverage)
        run: |
          poetry run pytest -q --cov=pythonQEPest --cov-report=term-missing --cov-fail-under=40

      - name: Build dist
        run: |
          poetry build

      - name: Install built wheel and smoke import
        run: |
          python -m pip install dist/*.whl
          python -c "from pythonQEPest import QEPest, QEPestInput; QEPest().compute_params(QEPestInput(name='smoke', mol_weight=240.2127, log_p=3.2392, hbond_acceptors=5, hbond_donors=1, rotatable_bonds=4, aromatic_rings=1))"