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# Copyright 1999-2012 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
EAPI="4"
inherit autotools-utils flag-o-matic 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/${P}.tar.gz"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl gui +hdf5 libabinit mpi +netcdf python -test +threads -vdwxc"
RDEPEND="=sci-libs/bigdft-1.6_pre1
sci-libs/etsf_io
=sci-libs/libxc-1*[fortran]
sci-physics/atompaw[libxc]
etsf_io? ( sci-libs/etsf_io )
fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
netcdf? (
sci-libs/netcdf[fortran]
hdf5? (
sci-libs/netcdf[fortran,hdf5]
)
)
hdf5? ( sci-libs/hdf5[fortran] )
sci-libs/wannier90
virtual/blas
virtual/lapack
gsl? ( sci-libs/gsl )
fftw? (
sci-libs/fftw:3.0
fftw-threads? ( sci-libs/fftw:3.0[threads] )
)
mpi? ( virtual/mpi )
python? ( dev-python/numpy )
cuda? ( dev-util/nvidia-cuda-sdk )"
DEPEND="${RDEPEND}
dev-util/pkgconfig
gui? ( >=virtual/jdk-1.6.0
app-arch/sharutils
sys-apps/gawk )
dev-perl/Text-Markdown"
S=${WORKDIR}/${P%[a-z]}
lat1loc=""
DOCS=( AUTHORS ChangeLog COPYING INSTALL KNOWN_PROBLEMS NEWS PACKAGING
README README.ChangeLog README.GPU README.xlf RELNOTES THANKS )
FORTRAN_STANDARD=90
pkg_setup() {
# Doesn't compile with gcc-4.0, only >=4.1
if [[ $(tc-getFC) == *gfortran ]]; then
if [[ $(gcc-major-version) -eq 4 ]] \
&& [[ $(gcc-minor-version) -lt 1 ]]; then
die "Requires gcc-4.1 or newer"
fi
fi
# fortran-2.eclass does not handle mpi wrappers
if use mpi; then
export FC="mpif90"
export F77="mpif77"
export CC="mpicc"
export CXX="mpic++"
else
tc-export FC F77 CC CXX
fi
# Preprocesor macross can make some lines really long
append-fflags -ffree-line-length-none
fortran-2_pkg_setup
# Sort out some USE options
if use fftw-threads && ! use fftw; then
ewarn "fftw-threads set but fftw not used, ignored"
fi
if use cuda-double && ! use cuda; then
ewarn "cuda-double set but cuda not used, ignored"
fi
if use gui; then
lat1loc="$(locale |awk '/LC_CTYPE="(.*)"/{sub("LC_CTYPE=\"",""); sub("\" *$", ""); print}')"
if locale charmap |grep -i "\<iso885915\?\>"; then
einfo "Good, locale compatible with the GUI build"
else
ewarn "The locale ${lat1loc} incompatible with the GUI build"
if latloc=`locale -a| grep -i "\<iso885915\?\>"`; then
if echo "${latloc}" |grep -q "^fr"; then
lat1loc="$(echo "${latloc}" | grep -im1 "^fr")"
else
lat1loc="$(echo "${latloc}" | grep -im1 "iso88591")"
fi
einfo "Will use ${lat1loc} to build the GUI"
else
ewarn "No ISO-8859-1 nor ISO-8859-15 locale available, the GUI build may crash"
fi
fi
fi
}
src_prepare() {
epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
epatch "${FILESDIR}"/6.0.3-fftw.patch
epatch "${FILESDIR}"/6.12.1-autoconf.patch
epatch "${FILESDIR}"/6.12.1-xmalloc.patch
epatch "${FILESDIR}"/6.12.1-libabinit_options.patch
eautoreconf
if use gui; then
epatch "${FILESDIR}"/6.12.1-gui-conf.patch
pushd "${S}"/gui > /dev/null
./autogen.sh
popd
fi
}
src_configure() {
local libs="-L/usr/$(get_libdir)"
local modules="-I/usr/$(get_libdir)/finclude"
local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
local trio_flavor=""
use etsf_io && trio_flavor="${trio_flavor}+etsf_io"
use fox && trio_flavor="${trio_flavor}+fox"
use netcdf && trio_flavor="${trio_flavor}+netcdf"
test "no${trio_flavor}" = "no" && trio_flavor="none"
local netcdff_libs="-lnetcdff"
use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
local fft_flavor="fftw3"
local fft_libs="-L/usr/lib"
# The fftw threads support is protected by black magick.
# Anybody removes it, dies.
# New USE flag "fftw-threads" was added to control usage
# of the threaded fftw variant. Since fftw-3.3 has expanded
# the paralel options by MPI and OpenMP support, analogical
# USE flags should be added to select them in future;
# unusable with previous FFTW versions, they are postponed
# for now.
if use fftw-threads; then
fft_flavor="fftw3-threads"
if has_version '>=sci-libs/fftw-3.3'; then
# pkg-config files for fftw-3.3 are broken
# All the parallel stuff is separated
# from the main body of common routines,
# and -lfftw3 must be always included alongside.
# Until version 3.3 this used to be masked by
# .la files.
# Bug 384645
fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads) $(pkg-config --libs fftw3)"
else
fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)"
fi
else
fft_libs="${fft_libs} $(pkg-config --libs fftw3)"
fi
local gpu_flavor="none"
if use cuda; then
gpu_flavor="cuda-single"
if use cuda-double; then
gpu_flavor="cuda-double"
fi
fi
local myeconfargs=(
--enable-clib
--enable-exports
$(use_enable gui)
$(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=${gpu_flavor}")"
"$(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=${FoX_libs}")"
"$(use etsf_io && echo "--with-etsf-io-incs=${modules}")"
"$(use etsf_io && echo "--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="$(pkg-config --libs bigdft)"
--with-atompaw-incs="${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"
LD="$(tc-getLD)"
FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
)
MARKDOWN=Markdown.pl autotools-utils_src_configure
if use gui; then
# autotools-utils_src_configure() part expanded
_check_build_dir
pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
mkdir -p gui
cd gui
ECONF_SOURCE="${S}"/gui econf
fi
}
src_compile() {
autotools-utils_src_compile
# Apparently libabinit.a is not built by default
# Used by BigDFT. Should probably be built separately,
# as a package of its own: BigDFT used by Abinit.
# Does libabinit.a depend on BigDFT, if used?
# Can Abinit use external libabinit.a?
use libabinit && autotools-utils_src_compile libabinit.a
if use gui; then
#autotools-utils_src_compile() expanded
# _check_build_dir has already been called
pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
# now what the function cannot be called to do
cd gui
LC_CTYPE="${lat1loc}" emake || die "Making GUI failed"
popd > /dev/null
fi
sed -i -e's/libatlas/lapack/' "${AUTOTOOLS_BUILD_DIR}"/config.pc
}
src_test() {
einfo "The tests take quite a while, easily several hours"
# autotools-utils_src_test() expanded
_check_build_dir
pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
# again something the autotools-utils function cannot be called to do
# now quite a lot of work actually
cd tests
emake tests_acc || ewarn "Accuracy 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_bs || ewarn "BSE tests failed"
emake tests_tddft || ewarn "TDDFT tests failed"
emake tests_eph || ewarn "Elphon tests 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 ${testdir}
fi
done
popd > /dev/null
elog "The full test results will be installed as summary_of_tests.tar.bz2."
elog "Also a concise report tests_summary.txt is installed."
}
src_install() {
#autotools-utils_src_install() expanded
_check_build_dir
pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
emake DESTDIR="${D}" install || die "make install failed"
use libabinit && dolib libabinit.a
if use gui; then
pushd gui
emake DESTDIR="${D}" install || die "The GUI install failed"
popd
fi
if use test; then
for dc in tests_summary.txt summary_tests.tar summary_of_tests.tar; do
test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests results failed"
done
fi
popd > /dev/null
# XXX: support installing them from builddir as well!!!
if [[ ${DOCS} ]]; then
dodoc "${DOCS[@]}" || die "dodoc failed"
else
local f
# same list as in PMS
for f in README* ChangeLog AUTHORS NEWS TODO CHANGES \
THANKS BUGS FAQ CREDITS CHANGELOG; do
if [[ -s ${f} ]]; then
dodoc "${f}" || die "(default) dodoc ${f} failed"
fi
done
fi
if [[ ${HTML_DOCS} ]]; then
dohtml -r "${HTML_DOCS[@]}" || die "dohtml failed"
fi
# Remove libtool files and unnecessary static libs
remove_libtool_files
}
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
}
|