Add sci-chemistry/erkale

3 files changed, 98 insertions, 0 deletions

diff --git a/sci-chemistry/erkale/ChangeLog b/sci-chemistry/erkale/ChangeLog
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+++ b/sci-chemistry/erkale/ChangeLog
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+# ChangeLog for sci-chemistry/erkale
+# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*erkale-9999 (16 Feb 2014)
+
+  16 Feb 2014; Reinis Danne <rei4dan@gmail.com> +erkale-9999.ebuild,
+  +metadata.xml:
+  Add live ebuild for ERKALE.
+
diff --git a/sci-chemistry/erkale/erkale-9999.ebuild b/sci-chemistry/erkale/erkale-9999.ebuild
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index 000000000..1086e4479
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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
+}
diff --git a/sci-chemistry/erkale/metadata.xml b/sci-chemistry/erkale/metadata.xml
new file mode 100644
index 000000000..d7f4de893
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+++ b/sci-chemistry/erkale/metadata.xml
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+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+  <herd>sci-chemistry</herd>
+  <maintainer>
+    <email>rei4dan@gmail.com</email>
+  </maintainer>
+  <longdescription lang="en">
+    ERKALE is a quantum chemistry program used to solve the electronic
+    structure of atoms, molecules and molecular clusters. It was developed at
+    the University of Helsinki, and is currently developed at Aalto University.
+
+    The main use of ERKALE is the computation of x-ray properties, such as
+    ground-state electron momentum densities and Compton profiles, and core
+    (x-ray absorption and x-ray Raman scattering) and valence electron
+    excitation spectra of atoms and molecules.
+  </longdescription>
+</pkgmetadata>