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# Copyright 1999-2022 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=8
inherit toolchain-funcs flag-o-matic fortran-2
DESCRIPTION="Material eXplorer"
HOMEPAGE="http://www.openmx-square.org/" # no https, SSL invalid
SRC_URI="
http://t-ozaki.issp.u-tokyo.ac.jp/${PN}${PV//_*}.tar.gz
http://www.openmx-square.org/bugfixed/21Oct17/patch${PV//_*}.9.tar.gz
"
S="${WORKDIR}/${PN}${PV//_*}/source"
LICENSE="GPL-3"
SLOT="0"
KEYWORDS="~amd64"
IUSE="debug openmp test"
RESTRICT="!test? ( test )"
RDEPEND="
virtual/blas
virtual/lapack
virtual/mpi
sci-libs/scalapack
sys-cluster/openmpi
sci-libs/fftw:3.0[mpi,openmp?]"
DEPEND="${RDEPEND}"
BDEPEND="virtual/pkgconfig"
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
export CC="mpicc"
export FC="mpif90"
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=$?
(( ${ret} )) || break
done
rm "${code}."* || die
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=$?
(( ${ret} )) || break
done
rm "${code}."* || die
popd
if (( ${ret} )); then
die "Please switch to an openmp compatible fortran compiler"
else
export FC="${FC} ${openmp}"
fi
fi
}
src_unpack() {
unpack "${PN}${PV//_*}.tar.gz"
# copy patched files to source
cd "${S}" || die
unpack "patch${PV//_*}.9.tar.gz"
}
src_configure() {
local FFTW_FLAVOUR=fftw3
if use openmp; then
FFTW_FLAVOUR=fftw3_omp
append-cflag -fopenmp
else
append-cflag -Dnoomp
fi
append-cflag -Dkcomp
append-cflag -ffast-math
append-cflags $($(tc-getPKG_CONFIG) --cflags lapack)
append-cflags $($(tc-getPKG_CONFIG) --cflags scalapack)
append-cflags $($(tc-getPKG_CONFIG) --cflags openmpi)
append-cflags $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})
append-fflags -I/usr/include
append-fflags -Dkcomp
append-fflags -ffast-math
append-fflags $($(tc-getPKG_CONFIG) --cflags lapack)
append-fflags $($(tc-getPKG_CONFIG) --cflags scalapack)
append-fflags $($(tc-getPKG_CONFIG) --cflags openmpi)
append-fflags $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})
# otherwise we get Error: Rank mismatch between actual argument
# at (1) and actual argument at (2) (rank-1 and scalar)
append-fflags -fallow-argument-mismatch
local MX_LIB="$($(tc-getPKG_CONFIG) --static --libs lapack)"
MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs scalapack)"
MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs openmpi)"
MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs ${FFTW_FLAVOUR})"
MX_LIB="${MX_LIB} $(mpif90 -showme:link)"
sed \
-e "s%^CC *=.*$%CC = ${CC} ${CFLAGS}%" \
-e "s%^FC *=.*$%FC = ${FC} ${FCFLAGS}%" \
-e "s%^LIB *=.*$%LIB = ${MX_LIB} ${FC_LIB}%" \
-i makefile || die
}
src_compile() {
# does not properly parallelize
# file 1 says can't find file 2
# and at the same time file 2 can't find file 3
emake -j1
}
src_test() {
cd ../work || die
../source/openmx -runtest || die
}
src_install() {
insinto /usr/share/${P}
doins -r DFT_DATA19
cd ../work || die
insinto /usr/share/${P}/examples
doins -r *
cd ../source || die
emake DESTDIR="${D}/usr/bin" install
dodoc "${S}/${PN}${PV%.?}.pdf"
use test && dodoc "${S}"/work/runtest.result
}
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