Pre prod #55

	# 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 --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))"

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