[pre-commit.ci] pre-commit autoupdate (#914) #2202

	name: Python package

	on:
	- push
	- pull_request

	jobs:
	build:
	runs-on: ubuntu-22.04
	strategy:
	matrix:
	python-version: ["3.8", "3.12"]

	steps:
	- uses: actions/checkout@v5
	# set up conda
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v6
	with:
	python-version: ${{ matrix.python-version }}
	- uses: astral-sh/setup-uv@v7
	with:
	enable-cache: true
	cache-dependency-glob: \|
	*/requirements.txt
	**/pyproject.toml
	cache-suffix: "py${{ matrix.python-version }}"
	- name: Install dependencies
	run: uv pip install --system .[test,amber,ase,pymatgen] coverage ./tests/plugin 'rdkit<2025.3.3' openbabel-wheel 'numpy<2.3'
	- name: Test
	run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report
	- name: Run codecov
	uses: codecov/codecov-action@v5
	env:
	CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
	pass:
	needs: [build]
	runs-on: ubuntu-latest
	if: always()
	steps:
	- name: Decide whether the needed jobs succeeded or failed
	uses: re-actors/alls-green@release/v1
	with:
	jobs: ${{ toJSON(needs) }}

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