WIP - CI with python-version: [3.11, 3.12] #182

	name: Testing pytraj

	on: [push, pull_request, workflow_dispatch]

	jobs:
	build-linux:
	runs-on: ubuntu-latest
	strategy:
	max-parallel: 5
	matrix:
	python-version: ['3.9', '3.10', '3.11', '3.12']

	steps:
	- name: Install prerequisite packages
	run: \|
	sudo apt-get install -y gfortran libbz2-dev libblas-dev liblapack-dev libfftw3-dev clang cmake-data cmake

	- uses: actions/checkout@v3

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

	- name: Install mamba
	run: \|
	conda install mamba -n base -c conda-forge

	- name: Add conda to system path
	run: echo $CONDA/bin >> $GITHUB_PATH

	- name: Install dependencies
	run: \|
	curl -OL https://github.com/Unidata/netcdf-c/archive/refs/tags/v4.9.2.tar.gz
	tar -zxf v4.9.2.tar.gz
	cd netcdf-c-4.9.2
	./configure --disable-byterange --disable-libxml2 --disable-netcdf-4 --disable-dap --disable-doxygen --prefix=$HOME
	make -j2
	make install
	cd ..
	export PATH=$HOME/bin:$PATH

	- name: Install cpptraj
	run: \|
	git clone https://github.com/Amber-MD/cpptraj
	cd cpptraj
	export CPPTRAJHOME=`pwd`
	yes \| ./configure -shared -openmp gnu
	make libcpptraj
	cd ../

	- name: Install conda packages with mamba
	run: \|
	mamba create -n env python=${{ matrix.python-version }} -c conda-forge
	mamba env update --file environment.yml --name env
	source activate env

	- name: Install pytraj
	run: python setup.py install

	- name: Test with pytest
	run: \|
	export CPPTRAJHOME=`pwd`/cpptraj
	cd tests
	pytest -vs --ignore=test_parallel_pmap --ignore=test

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