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# Copyright 1999-2014 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
EAPI=5
inherit eutils multilib toolchain-funcs fortran-2
PATCHDATE="14Feb17"
DESCRIPTION="Material eXplorer"
HOMEPAGE="http://www.openmx-square.org/"
SRC_URI="
http://www.openmx-square.org/${PN}${PV%.[0-9]}.tar.gz
http://www.openmx-square.org/bugfixed/${PATCHDATE}/patch${PV}.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%.[0-9]}"
MAKEOPTS+=" -j1"
FORTRAN_STANDARD=90
pkg_setup() {
# Link in the GNU Fortran library for Fortran code.
# Other compilers may need other hacks.
FC_LIB=""
if [[ $(tc-getCC)$ == *gcc* ]]; then
FC_LIB="-lgfortran"
fi
export FC_LIB
if use mpi; then
export CC="mpicc"
export FC="mpif90"
else
tc-export CC
tc-export FC
fi
if use openmp; then FORTRAN_NEED_OPENMP=1; fi
fortran-2_pkg_setup
if use openmp; then
# based on _fortran-has-openmp() of fortran-2.eclass
local code=ebuild-openmp-flags
local ret
local openmp
pushd "${T}"
cat <<- EOF > "${code}.c"
# include <omp.h>
main () {
int nthreads;
nthreads=omp_get_num_threads();
}
EOF
for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
${CC} ${openmp} "${code}.c" -o "${code}.o" &>> "${T}"/_c_compile_test.log
ret=$?
(( ${ret} )) || break
done
rm -f "${code}.*"
popd
if (( ${ret} )); then
die "Please switch to an openmp compatible C compiler"
else
export CC="${CC} ${openmp}"
fi
pushd "${T}"
cat <<- EOF > "${code}.f"
1 call omp_get_num_threads
2 end
EOF
for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
${FC} ${openmp} "${code}.f" -o "${code}.o" &>> "${T}"/_f_compile_test.log
ret=$?
(( ${ret} )) || break
done
rm -f "${code}.*"
popd
if (( ${ret} )); then
die "Please switch to an openmp compatible fortran compiler"
else
export FC="${FC} ${openmp}"
fi
fi
}
src_prepare() {
cd "${WORKDIR}"
mv *.[hc] "${S}"/source
epatch "${FILESDIR}/3.7-fortran_objects.patch"
}
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 ${FFTW_FLAVOUR})"
export CFLAGS
FCFLAGS="${FCFLAGS} -I/usr/include"
FCFLAGS="${FCFLAGS} $($(tc-getPKG_CONFIG) --cflags lapack)"
FCFLAGS="${FCFLAGS} $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})"
export FCFLAGS
local MX_LIB="$($(tc-getPKG_CONFIG) --static --libs lapack)"
MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs ${FFTW_FLAVOUR})"
if use mpi; then
MX_LIB="${MX_LIB} $(mpif90 -showme:link)"
fi
sed \
-e "s%^CC *=.*$%CC = ${CC} ${CFLAGS}%" \
-e "s%^FC *=.*$%FC = ${FC} ${FCFLAGS}%" \
-e "s%^LIB *=.*$%LIB = ${MX_LIB} ${FC_LIB}%" \
-i source/makefile || die
}
src_compile() {
emake -C source
}
src_test() {
cd work
../source/openmx -runtest || die
}
src_install() {
insinto /usr/share/${P}
doins -r DFT_DATA13
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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