Add charge and multiplicity as options to ASE calculator #169

	name: Linter

	on: [push, pull_request]

	jobs:
	flake8:

	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v2
	- name: Set up Python 3.8
	uses: actions/setup-python@v2
	with:
	python-version: 3.8
	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install flake8
	if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
	- name: Lint with flake8
	run: \|
	# stop the build if there are Python syntax errors or undefined names
	flake8 xtb --count --select=E9,F63,F7,F82 --show-source --statistics
	# exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
	flake8 xtb --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics

	mypy:

	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v2
	- name: Set up Python 3.8
	uses: actions/setup-python@v2
	with:
	python-version: 3.8
	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install mypy types-setuptools
	if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
	- name: Typecheck with mypy
	run: \|
	mypy --ignore-missing-imports xtb

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