Release #22

	name: Release

	on:
	release:
	types: [created]
	workflow_dispatch:

	jobs:
	build:
	strategy:
	max-parallel: 1
	matrix:
	os: [ubuntu-latest]
	python-version: ["3.11"]

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

	steps:
	- uses: actions/checkout@v4

	- uses: conda-incubator/setup-miniconda@v2
	with:
	python-version: ${{ matrix.python-version }}

	- name: Install OpenBabel
	shell: bash -l {0}
	run: conda install -c conda-forge openbabel

	- name: Install dependencies
	shell: bash -l {0}
	run: \|
	pip install pytest pymatgen
	pip install -e .
	- name: pytest
	shell: bash -l {0}
	env:
	PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
	MPLBACKEND: "Agg"
	run: \|
	pytest --color=yes
	- name: release
	shell: bash -l {0}
	env:
	TWINE_USERNAME: ${{ secrets.TWINE_USERNAME }}
	TWINE_PASSWORD: ${{ secrets.TWINE_PASSWORD }}
	run: \|
	pip install setuptools wheel twine
	python setup.py sdist bdist_wheel
	twine upload --skip-existing dist/*.tar.gz

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