PySoftK-testing #6

	name: "Example 1: Basic usage"

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

	jobs:
	build:
	runs-on: ubuntu-latest

	steps:
	- name: Checkout code
	uses: actions/checkout@v2

	- name: Set up Conda
	uses: conda-incubator/setup-miniconda@v2
	with:
	activate-environment: myenv
	mamba-version: "*"
	channels: conda-forge, defaults

	- 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

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