Add more testing scripts (#135) #1582

	name: CI

	on: [push, pull_request]

	permissions:
	contents: read

	defaults:
	run:
	shell: bash -el {0} # Lets conda work

	jobs:
	build:

	runs-on: ubuntu-latest
	timeout-minutes: 15

	steps:
	- uses: actions/checkout@v3
	- name: Set up environment
	uses: conda-incubator/setup-miniconda@v2
	with:
	environment-file: envs/environment-cpu.yml
	mamba-version: "*"
	- name: Install test dependencies
	run: \|
	pip install -e .[test]
	- name: Add quantum chemistry tools (Linux)
	run: \|
	if [ "$RUNNER_OS" == "Linux" ]; then
	sudo apt update
	sudo apt install -y cp2k lammps
	else
	echo "$RUNNER_OS not supported"
	exit 1
	fi
	shell: bash
	- name: Lint with flake8
	run: \|
	pip install flake8
	flake8 --exclude mofa/utils mofa tests run_*.py # Ignore utils for now
	- name: Test with pytest
	run: pytest --cov=mofa --forked --timeout=300 tests
	- name: Coveralls
	run: \|
	pip install coveralls
	coveralls --service=github
	env:
	GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

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