Conda different OS #62

	name: "Conda different OS"

	on:
	workflow_dispatch:

	jobs:
	example-1:
	name: Ex1 (${{ matrix.python-version }}, ${{ matrix.os }})
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: ["ubuntu-latest", "macos-13"]
	python-version: ["3.9", "3.10.12", "3.11"]
	steps:
	- name: Clear conda cache
	run: \|
	rm -rf ~/.condarc ~/.conda

	- name: Checkout code
	uses: actions/checkout@v3

	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v4
	with:
	python-version: ${{ matrix.python-version }}

	- name: Setup Miniconda
	uses: conda-incubator/setup-miniconda@v3
	with:
	activate-environment: my_env
	auto-update-conda: true
	channels: conda-forge, defaults # Add channels as needed
	python-version: ${{ matrix.python-version }}

	- name: xtb installation
	shell: bash -l {0}
	run: \|
	conda install -n my_env -c conda-forge xtb -y

	- name: Install MDAnalysis
	shell: bash -l {0}
	run: \|
	conda install -n my_env -c conda-forge mdanalysis -y

	- name: Installing PySoftK
	shell: bash -l {0}
	run: \|
	python -m pip install wheel --user
	python -m pip install setuptools --upgrade --user
	python -m pip install . --user


	- name: Run PySoftK-pysoftk test
	working-directory: ./test/test_pysoftk
	shell: bash -l {0}
	run: \|
	python -m pip install pytest pytest-cov --user
	python -m pytest --junitxml=pytest2.xml --cov-report=term-missing:skip-covered --cov=pysoftk \| tee pytest-coverage_2.txt

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