merge devel to master (#535) #895

	name: Python package

	on:
	- push
	- pull_request

	jobs:
	build:
	runs-on: ubuntu-latest
	strategy:
	matrix:
	python-version: [3.7, 3.8, 3.9]

	steps:
	- uses: actions/checkout@v2
	# set up conda
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v4
	with:
	python-version: ${{ matrix.python-version }}
	# install rdkit and openbabel
	- name: Install rdkit
	run: python -m pip install rdkit openbabel-wheel
	- name: Install dependencies
	run: python -m pip install .[amber,ase,pymatgen] coverage ./tests/plugin
	- name: Test
	run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report
	- name: Run codecov
	uses: codecov/codecov-action@v3
	pass:
	needs: [build]
	runs-on: ubuntu-latest
	if: always()
	steps:
	- name: Decide whether the needed jobs succeeded or failed
	uses: re-actors/alls-green@release/v1
	with:
	jobs: ${{ toJSON(needs) }}

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