testing the pytests #12

	name: tests
	on:
	push:
	branches: [main]
	pull_request:

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

	jobs:
	tests-base:
	runs-on: ubuntu-latest
	strategy:
	fail-fast: true
	matrix:
	python-version: ["3.9", "3.12"]

	defaults:
	run:
	shell: bash -l {0}

	steps:
	- name: Check out repo
	uses: actions/checkout@v4

	- name: Set up Python
	uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}
	cache: pip
	cache-dependency-path: pyproject.toml

	- name: Install pip packages
	run: \|
	pip install uv
	uv pip install --system -r tests/requirements.txt
	uv pip install --system .[dev]

	- name: Run tests with pytest
	run: pytest --cov=DrugDiscMDConformers --cov-report=xml

	- name: Upload coverage to Codecov
	uses: codecov/codecov-action@v4
	env:
	CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
	with:
	fail_ci_if_error: true

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