Added actinide parameters. #72

Workflow file for this run

	name: CI

	on: [push, pull_request]

	env:
	BUILD_DIR: _build
	PIP_PACKAGES: >-
	meson==0.55
	cmake
	ninja
	gcovr
	MACOS_BASEKIT_URL: >-
	https://registrationcenter-download.intel.com/akdlm/irc_nas/17969/m_BaseKit_p_2021.3.0.3043.dmg
	MACOS_HPCKIT_URL: >-
	https://registrationcenter-download.intel.com/akdlm/irc_nas/17890/m_HPCKit_p_2021.3.0.3226_offline.dmg
	LINUX_INTEL_COMPONENTS: >-
	intel-oneapi-compiler-fortran
	intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic
	intel-oneapi-mkl
	intel-oneapi-mkl-devel

	jobs:
	build:
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: [ubuntu-latest, macos-latest]
	build: [meson, cmake]
	build-type: [debug]
	compiler: [gnu]
	version: [10]

	include:
	- os: ubuntu-latest
	build: meson
	build-type: coverage
	compiler: gnu
	version: 10

	- os: windows-latest
	build: meson
	build-type: debug
	compiler: msys
	version: 10

	- os: ubuntu-latest
	build: meson
	build-type: debug
	compiler: intel
	version: 2021

	defaults:
	run:
	shell: ${{ matrix.compiler == 'msys' && 'msys2 {0}' \|\| 'bash' }}

	env:
	FC: ${{ matrix.compiler == 'intel' && 'ifort' \|\| 'gfortran' }}
	CC: ${{ matrix.compiler == 'intel' && 'icc' \|\| 'gcc' }}
	GCC_V: ${{ matrix.version }}
	PYTHON_V: 3.8
	OMP_NUM_THREADS: 1,2,1

	steps:
	- name: Checkout code
	uses: actions/checkout@v2

	- uses: actions/setup-python@v1
	with:
	python-version: ${{ env.PYTHON_V }}

	- name: Install GCC (OSX)
	if: ${{ contains(matrix.os, 'macos') && matrix.compiler == 'gnu' }}
	run: \|
	brew install gcc@${{ env.GCC_V }}
	ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran
	ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc
	ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++

	- name: Install GCC (Linux)
	if: ${{ contains(matrix.os, 'ubuntu') && matrix.compiler == 'gnu' }}
	run: >-
	sudo add-apt-repository ppa:ubuntu-toolchain-r/test
	sudo apt-get update
	sudo apt-get install -y gcc-${{ env.GCC_V}} gfortran-${{ env.GCC_V }}
	sudo update-alternatives
	--install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100
	--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }}
	--slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}

	- name: Install GCC (Windows)
	if: ${{ contains(matrix.os, 'windows') && matrix.compiler == 'msys' }}
	uses: msys2/setup-msys2@v2
	with:
	msystem: MINGW64
	update: false
	install: >-
	git
	mingw-w64-x86_64-gcc-fortran
	mingw-w64-x86_64-openblas
	mingw-w64-x86_64-lapack
	mingw-w64-x86_64-cmake
	mingw-w64-x86_64-python
	mingw-w64-x86_64-python-pip
	mingw-w64-x86_64-ninja

	- name: Prepare for cache restore
	if: ${{ matrix.compiler == 'intel' }}
	run: \|
	sudo mkdir -p /opt/intel
	sudo chown $USER /opt/intel

	- name: Cache Intel install
	if: ${{ matrix.compiler == 'intel' }}
	id: cache-install
	uses: actions/cache@v2
	with:
	path: /opt/intel/oneapi
	key: install-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}

	- name: Install Intel (Linux)
	if: ${{ contains(matrix.os, 'ubuntu') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }}
	run: \|
	wget https://apt.repos.intel.com/intel-gpg-keys/${{ env.KEY }}
	sudo apt-key add ${{ env.KEY }}
	rm ${{ env.KEY }}
	echo "deb https://apt.repos.intel.com/oneapi all main" \| sudo tee /etc/apt/sources.list.d/oneAPI.list
	sudo apt-get update
	sudo apt-get install ${{ env.PKG }}
	env:
	KEY: GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
	PKG: ${{ env.LINUX_INTEL_COMPONENTS }}

	- name: Install Intel BaseKit (OSX)
	if: ${{ contains(matrix.os, 'macos') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }}
	run: \|
	curl --output ${{ env.OUT }} --url "$URL" --retry 5 --retry-delay 5
	hdiutil attach ${{ env.OUT }}
	if [ -z "$COMPONENTS" ]; then
	sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --eula=accept --continue-with-optional-error=yes --log-dir=.
	installer_exit_code=$?
	else
	sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --components="$COMPONENTS" --eula=accept --continue-with-optional-error=yes --log-dir=.
	installer_exit_code=$?
	fi
	hdiutil detach /Volumes/"$(basename "$URL" .dmg)" -quiet
	exit $installer_exit_code
	env:
	OUT: webimage-base.dmg
	URL: ${{ env.MACOS_BASEKIT_URL }}
	COMPONENTS: intel.oneapi.mac.mkl.devel

	- name: Install Intel HPCKit (OSX)
	if: ${{ contains(matrix.os, 'macos') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }}
	run: \|
	curl --output ${{ env.OUT }} --url "$URL" --retry 5 --retry-delay 5
	hdiutil attach ${{ env.OUT }}
	if [ -z "$COMPONENTS" ]; then
	sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --eula=accept --continue-with-optional-error=yes --log-dir=.
	installer_exit_code=$?
	else
	sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --components="$COMPONENTS" --eula=accept --continue-with-optional-error=yes --log-dir=.
	installer_exit_code=$?
	fi
	hdiutil detach /Volumes/"$(basename "$URL" .dmg)" -quiet
	exit $installer_exit_code
	env:
	OUT: webimage-hpc.dmg
	URL: ${{ env.MACOS_HPCKIT_URL }}
	COMPONENTS: all

	- name: Setup Intel oneAPI environment
	if: ${{ matrix.compiler == 'intel' }}
	run: \|
	source /opt/intel/oneapi/setvars.sh
	source /opt/intel/oneapi/compiler/2024.0/env/vars.sh
	printenv >> $GITHUB_ENV

	- name: Install build and test dependencies
	if: ${{ ! contains(matrix.os, 'windows') }}
	run: pip3 install ${{ env.PIP_PACKAGES }}

	- name: Install build and test dependencies
	if: ${{ contains(matrix.os, 'windows') }}
	run: pip3 install meson==0.55

	- name: Configure build (meson)
	if: ${{ matrix.build == 'meson' }}
	run: >-
	meson setup ${{ env.BUILD_DIR }}
	--buildtype=debug
	--prefix=$PWD/_dist
	--libdir=lib
	--warnlevel=0
	-Db_coverage=${{ env.COVERAGE }}
	${{ env.MESON_ARGS }}
	env:
	COVERAGE: ${{ matrix.build-type == 'coverage' }}
	MESON_ARGS: ${{ matrix.compiler == 'intel' && '-Dfortran_link_args=-qopenmp' \|\| '' }}

	- name: Configure build (CMake)
	if: ${{ matrix.build == 'cmake' }}
	run: >-
	cmake -B${{ env.BUILD_DIR }}
	-GNinja
	-DCMAKE_BUILD_TYPE=Debug
	-DCMAKE_INSTALL_PREFIX=$PWD/_dist
	-DCMAKE_INSTALL_LIBDIR=lib
	-DCMAKE_FORTRAN_COMPILER=${{ env.FC }}

	- name: Build library
	run: ninja -C ${{ env.BUILD_DIR }}

	- name: Run unit tests
	if: ${{ matrix.build == 'meson' }}
	run: \|
	meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild --num-processes 2 -t 2

	- name: Run unit tests
	if: ${{ matrix.build == 'cmake' }}
	run: \|
	ctest --output-on-failure --parallel 2
	working-directory: ${{ env.BUILD_DIR }}

	- name: Create coverage report
	if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }}
	run:
	ninja -C ${{ env.BUILD_DIR }} coverage

	- name: Install project
	run: \|
	ninja -C ${{ env.BUILD_DIR }} install
	echo "MCHRG_PREFIX=$PWD/_dist" >> $GITHUB_ENV

	- name: Create package
	if: ${{ matrix.build == 'meson' }}
	run: \|
	tar cvf ${{ env.OUTPUT }} _dist
	xz -T0 ${{ env.OUTPUT }}
	echo "MCHRG_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV
	env:
	OUTPUT: multicharge-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}.tar

	- name: Upload package
	if: ${{ matrix.build == 'meson' && matrix.build-type != 'coverage' }}
	uses: actions/upload-artifact@v2
	with:
	name: ${{ env.MCHRG_OUTPUT }}
	path: ${{ env.MCHRG_OUTPUT }}

	- name: Upload coverage report
	if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }}
	uses: codecov/codecov-action@v1

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Added actinide parameters. #72

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Added actinide parameters. #72

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Workflow file for this run