commit: 723bc066424c915eae96147d89662505fa7dd3f4 Author: Reinis Danne <rei4dan <AT> gmail <DOT> com> AuthorDate: Sun Feb 16 18:37:48 2014 +0000 Commit: Sebastien Fabbro <bicatali <AT> gentoo <DOT> org> CommitDate: Tue Feb 18 12:43:43 2014 +0000 URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=723bc066
Add sci-chemistry/erkale --- sci-chemistry/erkale/ChangeLog | 10 +++++ sci-chemistry/erkale/erkale-9999.ebuild | 70 +++++++++++++++++++++++++++++++++ sci-chemistry/erkale/metadata.xml | 18 +++++++++ 3 files changed, 98 insertions(+) diff --git a/sci-chemistry/erkale/ChangeLog b/sci-chemistry/erkale/ChangeLog new file mode 100644 index 0000000..5c4172f --- /dev/null +++ b/sci-chemistry/erkale/ChangeLog @@ -0,0 +1,10 @@ +# 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 <[email protected]> +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 new file mode 100644 index 0000000..1086e44 --- /dev/null +++ b/sci-chemistry/erkale/erkale-9999.ebuild @@ -0,0 +1,70 @@ +# 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 0000000..d7f4de8 --- /dev/null +++ b/sci-chemistry/erkale/metadata.xml @@ -0,0 +1,18 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd";> +<pkgmetadata> + <herd>sci-chemistry</herd> + <maintainer> + <email>[email protected]</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>
