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# Copyright 1999-2011 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
EAPI="3"
inherit autotools eutils fortran-2 multilib toolchain-funcs
DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
HOMEPAGE="http://www.abinit.org/"
SRC_URI="http://ftp.abinit.org/${P}.tar.gz"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="cuda -debug +fftw +fox gsl +hdf5 mpi +netcdf python -test +threads -vdwxc"
RDEPEND=">=sci-libs/bigdft-1.2.0.2
sci-libs/etsf_io
=sci-libs/libxc-1.0[fortran]
sci-physics/atompaw[libxc]
fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
netcdf? (
sci-libs/netcdf[fortran]
hdf5? (
sci-libs/netcdf[fortran,hdf5]
)
)
hdf5? ( sci-libs/hdf5[fortran] )
sci-libs/wannier90
virtual/blas
virtual/lapack
gsl? ( sci-libs/gsl )
fftw? (
sci-libs/fftw:3.0
threads? ( sci-libs/fftw:3.0[threads] )
)
mpi? ( virtual/mpi )
python? ( dev-python/numpy )
cuda? ( dev-util/nvidia-cuda-sdk )"
DEPEND="${RDEPEND}
dev-util/pkgconfig
dev-perl/Text-Markdown"
S=${WORKDIR}/${P%[a-z]}
pkg_setup() {
fortran-2_pkg_setup
# Doesn't compile with gcc-4.0, only >=4.1
if [[ $(tc-getFC) == *gfortran ]]; then
if [[ $(gcc-major-version) -eq 4 ]] \
&& [[ $(gcc-minor-version) -lt 1 ]]; then
die "Requires gcc-4.1 or newer"
fi
fi
}
src_prepare() {
epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
epatch "${FILESDIR}"/6.0.3-fftw.patch
eautoreconf
}
src_configure() {
local libs="-L/usr/$(get_libdir)"
local modules="-I/usr/$(get_libdir)/finclude"
local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
local trio_flavor="etsf_io"
use fox && trio_flavor="${trio_flavor}+fox"
use netcdf && trio_flavor="${trio_flavor}+netcdf"
local netcdff_libs="-lnetcdff"
use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
local fft_flavor="fftw3"
local fft_libs="-L/usr/lib"
# Since now, fftw threads support is protected by black magick.
# Anybody removes it again, dies.
# If it does not work FOR YOU, disable the "threads" USE flag
# for the package at YOUR box. If YOU want it disabled selectively
# for fftw use in abinit, you may consider adding a special USE flag
# for that. NEVER REMOVE AN OPTION FOR OTHERS, at least if there is
# anybody it works for.
if use threads; then
fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)"
fft_flavor="fftw3-threads"
else
fft_libs="${fft_libs} $(pkg-config --libs fftw3)"
fi
if use mpi; then
MY_FC="mpif90"
MY_CC="mpicc"
MY_CXX="mpic++"
else
MY_FC="$(tc-getFC)"
MY_CC="$(tc-getCC)"
MY_CXX="$(tc-getCXX)"
fi
MARKDOWN=Markdown.pl econf \
$(use_enable debug debug enhanced) \
$(use_enable mpi) \
$(use_enable mpi mpi-io) \
--disable-smp \
$(use_enable vdwxc) \
$(use_enable cuda gpu) \
"$(use cuda && echo "--with-gpu-flavor=cuda-single")" \
"$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" \
"$(use gsl && echo "--with-math-flavor=gsl")" \
"$(use gsl && echo "--with-math-incs=$(pkg-config --cflags gsl)")" \
"$(use gsl && echo "--with-math-libs=$(pkg-config --libs gsl)")" \
--with-linalg-flavor="atlas" \
--with-linalg-libs="$(pkg-config --libs lapack)" \
--with-trio-flavor="${trio_flavor}" \
"$(use netcdf && echo "--with-netcdf-incs=-I/usr/include")" \
"$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" \
"$(use fox && echo "--with-fox-incs=${modules}")" \
"$(use fox && echo "--with-fox-libs=${FoX_libs}")" \
--with-etsf-io-incs="${modules}" \
--with-etsf-io-libs="${libs} -letsf_io -letsf_io_utils -letsf_io_low_level" \
--with-dft-flavor="libxc+bigdft+atompaw+wannier90" \
--with-libxc-incs="${modules}" \
--with-libxc-libs="${libs} -lxc" \
--with-bigdft-incs="${modules}" \
--with-bigdft-libs="${libs} -lpoissonsolver -lbigdft" \
--with-atompaw-incs="${modules}" \
--with-atompaw-libs="${libs} -latompaw" \
--with-wannier90-bins="/usr/bin" \
--with-wannier90-incs="${modules}" \
--with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" \
"$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" \
"$(use fftw && echo "--with-fft-incs=-I/usr/include")" \
"$(use fftw && echo "--with-fft-libs=${fft_libs}")" \
--with-timer-flavor="abinit" \
FC="${MY_FC}" \
CC="${MY_CC}" \
CXX="${MY_CXX}" \
LD="$(tc-getLD)" \
FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
}
src_compile() {
emake || die
}
src_test() {
einfo "The tests take quite a while, on the order of 1-2 hours"
einfo "on an Intel Penryn (2.5 GHz)."
cd "${S}"/tests
emake tests_min || ewarn "Minimal tests failed"
emake tests_paw || ewarn "PAW tests failed"
emake tests_gw || ewarn "GW tests failed"
emake tests_gw_paw || ewarn "GW-PAW tests failed"
emake tests tdft || ewarn "TDFT tests failed"
emake tests_bench || ewarn "Benchmarks failed"
local REPORT
for REPORT in $(find . -name report); do
REPORT=${REPORT#*/}
elog "Parameters and unusual results for ${REPORT%%/*} tests"
echo "Parameters and unusual results for ${REPORT%%/*} tests" >>tests_summary.txt
while read line; do
elog "${line}"
echo "${line}" >>tests_summary.txt
done \
< <(grep -v -e succeeded -e passed ${REPORT})
done
local testdir
find . -name "tmp-test*" -print | \
while read testdir; do
if [ -e summary_of_tests.tar ]; then
tar rvf summary_of_tests.tar ${testdir}
else tar cvf summary_of_tests.tar ${testdir}
fi
done
elog "The full test results will be installed as summary_of_tests.tar.bz2."
elog "Also a concise report tests_summary.txt is installed."
}
src_install() {
emake DESTDIR="${D}" install || die "make install failed"
if use test; then
dodoc tests/tests_summary.txt || ewarn "Copying tests summary failed"
dodoc tests/summary_tests.tar || ewarn "Copying tests results failed"
dodoc tests/summary_of_tests.tar || ewarn "Copying tests results failed"
fi
dodoc KNOWN_PROBLEMS README || die "Copying doc files failed"
}
pkg_postinst() {
if use test; then
elog "The full test results will be installed as summary_tests.tar.bz2."
elog "Also a concise report tests_summary.txt is installed."
fi
}
|
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