Add PTMA GBNO2 IBI model to polyply library [10.1021/acs.macromol.3c00141] #617

	# This workflow will install Python dependencies, run tests and lint with a single version of Python
	# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions

	name: test package

	on:
	push:
	branches: [ master, develop ]
	pull_request:
	branches: [ master, develop ]

	jobs:
	build:

	runs-on: ubuntu-latest

	strategy:
	matrix:
	py_version: ["3.7", "3.8", "3.9", "3.10", "3.11"]

	steps:
	- uses: actions/checkout@v2
	- name: Set up Python ${{ matrix.py_version }}
	uses: actions/setup-python@v2
	with:
	python-version: ${{ matrix.py_version }}
	- name: Install dependencies
	run: \|
	pip install --upgrade setuptools pip
	pip install --upgrade .
	pip install -r requirements-tests.txt

	- name: Run pytest with codecoverage
	run: pytest --cov polyply --cov-report=xml
	- name: Upload coverage codecov
	uses: codecov/codecov-action@v3
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	files: ./coverage.xml
	fail_ci_if_error: true
	verbose: true

	lint:
	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v2
	- name: Set up Python 3.7
	uses: actions/setup-python@v2
	with:
	python-version: 3.7
	- name: Install dependencies
	run: \|
	pip install --upgrade setuptools pip
	pip install --upgrade .
	pip install -r requirements-tests.txt
	- name: Run pylint
	run: \|
	python run_pylint.py --disable=fixme --fail-under=8.0 polyply
	python run_pylint.py --disable=fixme --fail-under=9.5 bin/polyply

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