clean code #2

	name: Publish openms

	on:
	push:
	branches:
	- main
	tags:
	- v*

	jobs:
	build:
	name: Build distribution
	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v4
	- name: Set up Python
	uses: actions/setup-python@v4
	with:
	python-version: "3.10"
	- name: Install pypa/build
	run: >-
	python3 -m
	pip install
	build
	--user
	- name: Build a binary wheel and a source tarball
	run: python3 -m build
	- name: Store the distribution packages
	uses: actions/upload-artifact@v3
	with:
	name: python-package-distributions
	path: dist/
	- name: Download the artifact
	uses: actions/download-artifact@v3
	with:
	name: python-package-distributions
	path: dist/
	- name: Test the wheel
	run: \|
	ls dist
	wheel=$(find dist/*whl)
	echo $wheel
	pip install $wheel
	pip install pyscf
	python -c "from openms.config import MPI; assert \"FakeComm\" in str(MPI.COMM_WORLD)"
	python3 tests/qmc/01-qmc_rhf.py
	- name: Setup MPI
	uses: mpi4py/setup-mpi@v1
	with:
	mpi: openmpi
	- name: Test the wheel
	run: \|
	pip install mpi4py
	python -c "import mpi4py"
	python -c "from openms.config import MPI; assert \"mpi4py\" in str(MPI.COMM_WORLD)"
	python3 tests/qedhf/01-qedhf.py

	publish-to-pypi:
	name:
	Publish Python distribution to PyPI
	needs:
	- build
	runs-on: ubuntu-latest
	steps:
	- name: Download all the dists
	uses: actions/download-artifact@v3
	with:
	name: python-package-distributions
	path: dist/
	- name: Publish distribution to PyPI
	uses: pypa/gh-action-pypi-publish@release/v1
	with:
	user: __token__
	packages_dir: dist/
	password: ${{ secrets.PYPI_API_TOKEN }}

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