Small QM/MM fix #161

	# Testing with packages that are available from PIP
	# this is faste than the tests needing conda

	name: Tests with Pip

	on:
	push:
	branches: [ master ]
	pull_request:
	# The branches below must be a subset of the branches above
	branches: [ master ]
	schedule:
	- cron: '36 21 * * 6'

	jobs:
	build-linux:
	runs-on: ubuntu-latest
	strategy:
	matrix:
	python-version: [ "3.7", "3.8", "3.9", "3.10" ]

	steps:
	- uses: actions/checkout@v3
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v4
	with:
	python-version: ${{ matrix.python-version }}
	cache: 'pip'

	# most of the dependencies
	- name: Install dependencies with PIP
	run: \|
	pip install numpy networkx six pytest pytest-cov ase

	# rdkit: PyPi only supplies it for 3.7 and above
	- name: Install rdkit
	if: matrix.python-version != '3.6'
	run: \|
	pip install rdkit

	- name: pytest
	run: \|
	pytest -v --cov=geometric geometric/tests/

	# - name: Codecov upload
	# uses: codecov/codecov-action@v1
	# with:
	# flags: unittests-pip
	# fail_ci_if_error: true
	# verbose: true

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