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Diffstat (limited to 'sci-chemistry/erkale/erkale-9999.ebuild')
-rw-r--r--sci-chemistry/erkale/erkale-9999.ebuild70
1 files changed, 70 insertions, 0 deletions
diff --git a/sci-chemistry/erkale/erkale-9999.ebuild b/sci-chemistry/erkale/erkale-9999.ebuild
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+++ b/sci-chemistry/erkale/erkale-9999.ebuild
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+# Copyright 1999-2014 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+inherit cmake-utils flag-o-matic multibuild subversion toolchain-funcs
+
+DESCRIPTION="Quantum chemistry program for atoms and molecules"
+HOMEPAGE="https://code.google.com/p/erkale/"
+ESVN_REPO_URI="https://erkale.googlecode.com/svn/trunk/"
+
+SLOT="0"
+LICENSE="GPL-2"
+KEYWORDS=""
+IUSE="openmp"
+
+RDEPEND="
+ sci-libs/gsl
+ sci-libs/hdf5
+ sci-libs/libint
+ >=sci-libs/libxc-2.0.0
+"
+DEPEND="${DEPEND}
+ >=sci-libs/armadillo-4[blas,lapack]
+ ${RDEPEND}
+"
+
+MULTIBUILD_VARIANTS=( serial )
+use openmp && MULTIBUILD_VARIANTS+=( omp )
+
+src_prepare() {
+ append-cxxflags "-DARMA_DONT_USE_ATLAS -DARMA_DONT_USE_WRAPPER"
+ cmake-utils_src_prepare
+}
+
+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="${basis/\/\///}"
+ -DLAPACK_INCLUDE_DIRS="$($(tc-getPKG_CONFIG) lapack --cflags-only-I | sed 's/-I//')"
+ )
+ cmake-utils_src_configure
+ }
+ multibuild_foreach_variant my_configure
+}
+
+src_compile() {
+ multibuild_foreach_variant cmake-utils_src_compile
+}
+
+src_test() {
+ my_test() {
+ cd "${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-utils_src_install
+}