Migrate to new MP API, fix failing examples #43

	# Runs the complete test suite incl. many external dependencies (like Openbabel)
	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:
	os: [ubuntu-latest]
	python-version: ["3.11"]

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

	env:
	PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
	PMG_VASP_PSP_DIR: "${{ github.workspace }}/psp"

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

	- name: Set up micromamba
	uses: mamba-org/setup-micromamba@main
	with:
	environment-name: matgenb
	condarc: \|
	channels:
	- conda-forge
	create-args: >-
	python=${{ matrix.python-version }}
	enumlib
	packmol
	bader
	openbabel
	openff-toolkit

	- name: Install uv
	uses: astral-sh/setup-uv@v4
	with:
	version: "latest"

	- name: Install dependencies and run pytest
	run: \|
	micromamba activate matgenb
	uv pip install --upgrade -r requirements-ci.txt
	pytest --ignore-glob=*notest.ipynb --nbmake notebooks/

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