pytraj version #185

	name: Python Package using Conda

	on:
	push:
	pull_request:
	workflow_dispatch:

	jobs:
	build-linux:
	runs-on: ubuntu-latest

	strategy:
	max-parallel: 5
	matrix:
	python-version: ["3.8", "3.9", "3.10", "3.11"]

	steps:
	- name: Install prerequisite packages
	run: \|
	sudo apt-get install gfortran
	sudo apt-get install libbz2-dev
	sudo apt-get install libblas-dev liblapack-dev
	sudo apt-get install libfftw3-dev
	sudo apt-get install clang
	sudo apt-get install cmake-data cmake
	- name: Set up Miniconda
	uses: conda-incubator/setup-miniconda@v3
	with:
	python-version: ${{ matrix.python-version }}
	auto-update-conda: true
	- name: Install dependencies
	run: \|
	curl -OL https://github.com/Unidata/netcdf-c/archive/refs/tags/v4.9.2.tar.gz
	tar -zxf v4.9.2.tar.gz
	cd netcdf-c-4.9.2
	./configure --disable-byterange --disable-libxml2 --disable-netcdf-4 --disable-dap --disable-doxygen --prefix=$HOME
	make -j2
	make install
	cd ..
	export PATH=$HOME/bin:$PATH
	- name: Install conda packages
	run: \|
	conda env update --file environment.yml --name base
	- 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 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_run_mpi.py --ignore=test_energy/test_pmap_sander.py --ignore=test_parallel_mpi --ignore=test_actionlist.py

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