check

fix bug in MolecularData caused by not sorting molecular orbitals #109

	name: check

	on:
	push:
	branches:
	- main
	tags:
	- '*'
	pull_request:
	workflow_dispatch:

	permissions:
	contents: read

	jobs:
	test-linux:
	runs-on: ubuntu-latest
	strategy:
	matrix:
	python-version: ['3.8', '3.9', '3.10', '3.11']
	steps:
	- uses: actions/checkout@v3
	- name: Install dependencies
	run: \|
	sudo apt install -y libopenblas-dev
	- name: Set up Python
	uses: actions/setup-python@v4
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install tox
	run: \|
	python -m pip install --upgrade pip
	pip install tox
	- name: Run tests
	run: \|
	tox run -e py${{ matrix.python-version }}
	test-macos:
	runs-on: macos-latest
	strategy:
	matrix:
	python-version: ['3.8', '3.9', '3.10', '3.11']
	steps:
	- uses: actions/checkout@v3
	- name: Set up Python
	uses: actions/setup-python@v4
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install tox
	run: \|
	python -m pip install --upgrade pip
	pip install tox
	- name: Run tests
	run: \|
	tox run -e py${{ matrix.python-version }}
	check:
	runs-on: ubuntu-latest
	strategy:
	matrix:
	tox-env: ['coverage', 'type', 'lint', 'format', 'docs']
	steps:
	- uses: actions/checkout@v3
	- name: Install dependencies
	run: \|
	sudo apt install -y libopenblas-dev pandoc
	- name: Set up Python
	uses: actions/setup-python@v4
	with:
	python-version: '3.11'
	- name: Install tox
	run: \|
	python -m pip install --upgrade pip
	pip install tox
	- name: Run tox environment
	shell: bash
	run: \|
	tox run -e ${{ matrix.tox-env }}

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