Simulation engine GPU + MPI testing #105

	name: GH Actions CI
	on:
	push:
	branches:
	- main
	pull_request:
	branches:
	- main
	- develop

	defaults:
	run:
	shell: bash -l {0}



	jobs:
	gromacs-tests:
	if: github.repository == 'Becksteinlab/imdclient'
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v4

	- name: Build information
	run: \|
	uname -a
	df -h
	ulimit -a

	# More info on options: https://github.com/conda-incubator/setup-miniconda
	- name: Install conda dependencies
	uses: conda-incubator/setup-miniconda@v2
	with:
	python-version: "3.12"
	environment-file: devtools/conda-envs/test_env.yaml
	add-pip-as-python-dependency: true

	channels: conda-forge, defaults

	activate-environment: imdreader-integration-test
	auto-update-conda: true
	auto-activate-base: false
	show-channel-urls: true
	miniconda-version: latest


	- name: Install MDAnalysis version
	uses: MDAnalysis/install-mdanalysis@main
	with:
	version: "2.7.0"
	install-tests: true
	installer: conda
	shell: bash -l {0}

	- name: Install package
	run: \|
	python --version
	python -m pip install . --no-deps

	- name: Python information
	run: \|
	which python
	which pip
	pip list
	conda info
	conda list

	- name: Clone gromacs fork
	uses: actions/checkout@v4
	with:
	repository: hcho38/gromacs
	ref: imd-v3
	path: gromacs

	- name: Build gromacs
	run: \|
	cd gromacs
	mkdir build
	cd build
	cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
	make
	sudo make install
	source /usr/local/gromacs/bin/GMXRC

	- name: Run gromacs tests
	run: \|
	pytest -n auto -v --color=yes imdclient/tests/test_gromacs.py

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