updating psi4 functionality for expanse #88

	name: Linter

	on:
	pull_request:
	push:
	branches: ["main"]

	jobs:
	flake8:

	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v3
	- 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
	- name: Run flake8 for critical errors
	run: \|
	# Fail the build for the following critical errors:
	# E9** syntax, io, or indentation error
	# F63* syntax error in assertion, comparison, or print
	# F7** syntax error in loops or functions
	# F82* undefined variables
	flake8 jobmanager --count --select=E9,F63,F7,F82 --show-source --statistics
	- name: Run full flake8 linter
	run: \|
	# Will never fail the build because of the --exit-zero flag but gives a report of the "code quality"
	flake8 jobmanager --count --statistics --max-complexity 15 --max-line-length=127 --exit-zero

	mypy:

	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v3
	- 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 types-PyYAML types-requests types-tensorflow pandas-stubs
	- name: Typecheck with mypy
	run: \|
	mypy --ignore-missing-imports jobmanager

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