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# Copyright 1999-2021 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=7
inherit cmake flag-o-matic git-r3 multibuild toolchain-funcs
DESCRIPTION="Quantum chemistry program for atoms and molecules"
HOMEPAGE="https://github.com/susilehtola/erkale"
EGIT_REPO_URI="https://github.com/susilehtola/erkale.git"
SLOT="0"
LICENSE="GPL-2"
KEYWORDS=""
IUSE="openmp"
RDEPEND="
sci-libs/gsl
sci-libs/hdf5
sci-libs/libint:2
>=sci-libs/libxc-2.0.0
"
DEPEND="
>=sci-libs/armadillo-4[blas,lapack]
${RDEPEND}
"
BDEPEND="virtual/pkgconfig"
MULTIBUILD_VARIANTS=( serial )
src_prepare() {
use openmp && MULTIBUILD_VARIANTS+=( omp )
append-cxxflags "-DARMA_DONT_USE_ATLAS -DARMA_DONT_USE_WRAPPER"
cmake_src_prepare
# libint has renamed things
find -type f -name "*.h" -exec sed -i -e 's/#include <libint\/libint.h>/#include <libint2.h>/g' {} + || die
find -type f -name "*.h" -exec sed -i -e 's/#include <libderiv\/libderiv.h>/#include <libint2\/deriv_iter.h>/g' {} + || die
}
src_configure() {
my_configure() {
local OMP=OFF && [[ ${MULTIBUILD_VARIANT} == "omp" ]] && OMP=ON
local basis="${EROOT}/usr/share/${PN}/basis"
local mycmakeargs=(
-DUSE_OPENMP=${OMP}
-DBUILD_SHARED_LIBS=ON
-DERKALE_SYSTEM_LIBRARY="${basis/\/\///}"
-DLAPACK_INCLUDE_DIRS="$($(tc-getPKG_CONFIG) lapack --cflags-only-I | sed 's/-I//')"
)
cmake_src_configure
}
multibuild_foreach_variant my_configure
}
src_compile() {
multibuild_foreach_variant cmake_src_compile
}
src_test() {
my_test() {
cd "${BUILD_DIR}/src/test"
local OMP="" && [[ ${MULTIBUILD_VARIANT} == "omp" ]] && OMP="_omp"
ERKALE_LIBRARY="${S}/basis" ./erkale_tests${OMP} || eerror "Tests failed!"
}
multibuild_foreach_variant my_test
}
src_install() {
insinto "/usr/share/${PN}"
doins -r "${S}/basis"
multibuild_foreach_variant cmake_src_install
}
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