Short script for computing charge density difference #23

	# Runs the complete test suite incl. many external command line dependencies (like Openbabel)
	# as well as the pymatgen.ext package. Coverage used to be computed based on this workflow.
	name: Tests

	on:
	push:
	branches: [master]
	pull_request:
	branches: [master]

	permissions:
	contents: read

	jobs:
	test:
	defaults:
	run:
	shell: bash -l {0} # enables conda/mamba env activation by reading bash profile
	strategy:
	fail-fast: false
	matrix:
	# pytest-split automatically distributes work load so parallel jobs finish in similar time
	os: [ubuntu-latest]
	python-version: ["3.11"]

	runs-on: ${{ matrix.os }}

	env:
	PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
	PMG_VASP_PSP_DIR: /home/runner/work/matgenb/matgenb/psp

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

	- name: Set up micromamba
	uses: mamba-org/setup-micromamba@main

	- name: Create mamba environment
	run: \|
	micromamba create -n venv python=${{ matrix.python-version }} --yes
	micromamba install -n venv -c conda-forge enumlib packmol bader openbabel openff-toolkit --yes

	- name: Install uv
	run: micromamba run -n venv pip install uv

	- name: Install dependencies
	run: \|
	micromamba activate venv
	uv pip install numpy cython
	uv pip install --upgrade -r requirements-ci.txt

	- name: pytest
	run: \|
	micromamba activate venv
	cd notebooks
	pwd
	pytest --ignore-glob=*notest.ipynb --nbmake .

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