Merge pull request #45 from Fraser-Birks/master #45

	name: CI

	on:
	push:
	branches:
	- '*'
	tags:
	- '*'

	jobs:
	build:

	runs-on: ubuntu-focal

	steps:
	- uses: actions/checkout@v2

	- name: Install dependencies
	run: \|
	sudo apt-get update -qy
	sudo apt-get install -y gfortran libopenmpi-dev libopenblas-dev liblapack-dev libnetcdff-dev python-numpy
	python3 -m pip install setuptools
	python3 -m pip install -r requirements.txt

	# - name: Compile LAMMPS interface
	# run: \|
	# cd build_lammps
	# cp Makefile.gnu Makefile
	# make lammps_factories
	# make atomistica

	- name: Compile Fortran unit tests
	run: \|
	cd build_unittests
	cp Makefile.gnu Makefile
	make unittests

	- name: Compile and install Python bindings
	run: \|
	python3 -m pip install .

	- name: Compile standalone code
	run: \|
	cd build_standalone
	cp Makefile.gnu Makefile
	make factories
	make mdcore

	- name: Fetch Slater-Koster databases for tests
	run: \|
	curl https://dftb.org/fileadmin/DFTB/public/slako/mio/mio-1-1.tar.xz \| tar -Jx
	curl https://dftb.org/fileadmin/DFTB/public/slako/3ob/3ob-3-1.tar.xz \| tar -Jx

	- name: Run Fortran unit tests
	run: \|
	cd build_unittests
	./unittests

	- name: Run Python binding tests
	run: \|
	cd tests
	MIO='../mio-1-1' DFTB3='../3ob-3-1' pytest -s --verbose

	- name: Run standalone examples
	run: \|
	for i in `ls -1 $GITHUB_WORKSPACE/examples/STANDALONE`; do
	if [ -d "$GITHUB_WORKSPACE/examples/STANDALONE/$i" ]; then
	echo "=== $i ==="
	cd $GITHUB_WORKSPACE/examples/STANDALONE/$i
	TBPARAM=$GITHUB_WORKSPACE/mio-1-1 $GITHUB_WORKSPACE/build_standalone/mdcore-*
	fi
	done

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