Surface forces (after rebasing #488) #774

	name: Build and test MRChem

	on:
	push:
	branches:
	- master
	- release/*
	pull_request:
	branches:
	- master
	- release/*
	release:
	types:
	- created

	env:
	BUILD_TYPE: Release

	jobs:
	build:
	runs-on: ${{ matrix.os }}
	strategy:
	matrix:
	# setup-miniconda not compatible with macos-latest presently.
	# https://github.com/conda-incubator/setup-miniconda/issues/344
	os: [ubuntu-latest, macos-12]

	steps:
	- uses: actions/checkout@v2

	- name: Cache conda
	uses: actions/cache@v1
	env:
	CACHE_NUMBER: 0 # Increase this value to reset cache if .github/mrchem-gha.yml has not changed
	with:
	path: ~/conda_pkgs_dir
	key:
	${{ matrix.os }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('.github/mrchem-gha.yml') }}

	- uses: conda-incubator/setup-miniconda@v3
	with:
	auto-update-conda: true
	auto-activate-base: false
	activate-environment: mrchem-gha
	environment-file: .github/mrchem-gha.yml
	channel-priority: true
	python-version: 3.9
	use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly!

	- name: Configure
	shell: bash -l {0}
	run: \|
	python ./setup --type=$BUILD_TYPE --omp --arch-flags=false --generator=Ninja --prefix=$GITHUB_WORKSPACE/Software/MRChem build

	- name: Build
	shell: bash -l {0}
	run: \|
	cmake --build build --config $BUILD_TYPE --target install -- -v -d stats

	- name: Test
	shell: bash -l {0}
	run: \|
	cd build
	ctest -C $BUILD_TYPE --output-on-failure --verbose

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