PySoftK testing #117

	# This is a basic workflow to help you get started with Actions

	name: PySoftK testing

	# Controls when the workflow will run
	on:
	# Allows you to run this workflow manually from the Actions tab
	workflow_dispatch:

	# A workflow run is made up of one or more jobs that can run sequentially or in parallel
	jobs:
	build:
	runs-on: ${{ matrix.os }}
	strategy:
	matrix:
	os: [ubuntu-latest, macos-12]
	python-version: [3.8, 3.9, 3.10.12]
	name: Python ${{ matrix.python-version }} example on ${{ matrix.os }}
	steps:
	- uses: actions/checkout@v3
	- name: Setup conda
	uses: s-weigand/setup-conda@v1
	with:
	update-conda: true
	python-version: ${{ matrix.python-version }}
	conda-channels: anaconda, conda-forge

	- name: Installation xtb
	run: \|
	conda install xtb

	- name: Installation MDAnalysis
	run: \|
	conda install mdanalysis

	- name: Installing PySoftK
	shell: bash
	run: \|
	python -m pip install wheel --user
	python -m pip install setuptools --upgrade --user
	python -m pip install . --user

	- name: Run PySoftK test
	working-directory: ./test/test_pysoftk
	run: \|
	python -m pip install pytest pytest-cov --user
	python -m pytest --junitxml=pytest.xml --cov-report=term-missing:skip-covered --cov=pysoftk \| tee pytest-coverage.txt

	- name: Run PySoftK-pol test
	working-directory: ./test/test_pol
	run: \|
	python -m pip install pytest pytest-cov --user
	python -m pytest --junitxml=pytest.xml --cov-report=term-missing:skip-covered --cov=pysoftk \| tee pytest-coverage_1.txt

Provide feedback