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# Copyright 1999-2014 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
EAPI=5
inherit eutils multilib toolchain-funcs
DESCRIPTION="Material eXplorer using DFT, NC pseudopotentials, and pseudo-atomic localized basis functions"
HOMEPAGE="http://www.openmx-square.org/"
SRC_URI="
http://www.openmx-square.org/${PN}${PV}.tar.gz
http://www.openmx-square.org/bugfixed/11Nov14/patch${PV}.1.tar.gz"
LICENSE="GPL-3"
SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="-debug mpi openmp test"
RDEPEND="
virtual/blas
virtual/lapack
sci-libs/fftw:3.0[mpi?,openmp?]
mpi? ( virtual/mpi )"
DEPEND="${RDEPEND}
virtual/pkgconfig"
S="${WORKDIR}/${PN}${PV}"
pkg_setup() {
if use mpi; then
export CC="mpicc"
else
tc-export CC
fi
if use openmp; then
if tc-has-openmp; then
export CC="${CC} -fopenmp"
else
die "Please switch to an openmp compatible compiler"
fi
fi
}
src_prepare() {
cd "${WORKDIR}"
mv *.out "${PN}${PV}"/work/input_example
mv *.[hc] "${PN}${PV}"/source
}
src_configure() {
local FFTW_FLAVOUR=fftw3
if use openmp; then
FFTW_FLAVOUR=fftw3_omp
else
export CFLAGS="${CFLAGS} -Dnoomp"
fi
if use mpi; then
FFTW_FLAVOUR=fftw3_mpi
else
export CFLAGS="${CFLAGS} -Dnompi"
fi
CFLAGS="${CFLAGS} $($(tc-getPKG_CONFIG) --cflags lapack)"
CFLAGS="${CFLAGS} $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})"
export CFLAGS
local MX_LIB="$($(tc-getPKG_CONFIG) --static --libs lapack)"
local MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs ${FFTW_FLAVOUR})"
sed \
-e "s%^CC *=.*$%CC = ${CC} ${CFLAGS}%" \
-e "s%^LIB *=.*$%LIB = ${MX_LIB}%" \
-i source/makefile || die
}
src_compile() {
emake -C source
}
src_test() {
cd work
../source/openmx -runtest || die
}
src_install() {
insinto /usr/share/${P}
doins -r DFT_DATA11
cd work
insinto /usr/share/${P}/examples
doins -r *
cd ../source
dodir /usr/bin
emake DESTDIR="${D}/usr/bin" install
dodoc "${S}/${PN}${PV}.pdf"
use test && dodoc "${S}"/work/runtest.result
}
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