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Diffstat (limited to 'sci-physics/abinit/abinit-6.6.1.ebuild')
-rw-r--r--sci-physics/abinit/abinit-6.6.1.ebuild209
1 files changed, 0 insertions, 209 deletions
diff --git a/sci-physics/abinit/abinit-6.6.1.ebuild b/sci-physics/abinit/abinit-6.6.1.ebuild
deleted file mode 100644
index ed5651feb..000000000
--- a/sci-physics/abinit/abinit-6.6.1.ebuild
+++ /dev/null
@@ -1,209 +0,0 @@
-# Copyright 1999-2011 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI="3"
-
-inherit autotools eutils 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/${P}.tar.gz"
-
-LICENSE="GPL-2"
-SLOT="0"
-KEYWORDS="~amd64 ~ppc ~x86"
-IUSE="cuda -debug +fftw +fox gsl +hdf5 mpi +netcdf python -smp +threads -test -vdwxc"
-
-RDEPEND="=sci-libs/bigdft-1.2.0.2
- sci-libs/etsf_io
- =sci-libs/libxc-1.0[fortran]
- sci-physics/atompaw[libxc]
- fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
- netcdf? (
- sci-libs/netcdf[fortran]
- hdf5? (
- sci-libs/netcdf[fortran,hdf5]
- )
- )
- hdf5? ( sci-libs/hdf5[fortran] )
- sci-libs/wannier90
- virtual/blas
- virtual/lapack
- gsl? ( sci-libs/gsl )
- fftw? (
- sci-libs/fftw:3.0
- threads? ( sci-libs/fftw:3.0[threads] )
- )
- mpi? ( virtual/mpi )
- python? ( dev-python/numpy )
- cuda? ( dev-util/nvidia-cuda-sdk )"
-DEPEND="${RDEPEND}
- dev-util/pkgconfig
- dev-perl/Text-Markdown"
-
-WANT_AUTOCONF="latest"
-WANT_AUTOMAKE="latest"
-
-S=${WORKDIR}/${P%[a-z]}
-
-pkg_setup() {
- # Doesn't compile with gcc-4.0, only >=4.1
- if [[ $(tc-getFC) == *gfortran ]]; then
- if [[ $(gcc-major-version) -eq 4 ]] \
- && [[ $(gcc-minor-version) -lt 1 ]]; then
- die "Requires gcc-4.1 or newer"
- fi
- fi
- if use smp; then
- ewarn "OpenMP support mostly broken. Apparently some developers \
- have used OpenMP semaphors !$ as comment delimiters. Not yet solved \
- upstream, patch incomplete."
- if use mpi && has_version sys-cluster/openmpi; then
- ewarn "Combined with openMPI, OpenMP support is especially likely to crash."
- fi
- fi
-}
-
-src_prepare() {
- epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
- epatch "${FILESDIR}"/6.0.3-fftw.patch
- epatch "${FILESDIR}"/6.6.1-openmp.patch
- eautoreconf
-}
-
-src_configure() {
- local libs="-L/usr/$(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="${netcdff_libs} -lhdf5_fortran"
- local fft_flavor="fftw3"
- local fft_libs="-lfftw3"
- fft_libs="${fft_libs} $(pkg-config --libs fftw3)"
- #fft_flavor="fftw3-threads" doesn't build for me
- #if use threads; then
- # fft_libs="${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
- if use smp; then
- MY_FC="${MY_FC} -fopenmp"
- MY_CC="${MY_CC} -fopenmp"
- MY_CXX="${MY_CXX} -fopenmp"
- fi
- #enable bindings for ab6 header and libraries
- # --enable-bindings
- #--with-fc-version=f90 --enable-bindings \
- MARKDOWN=Markdown.pl econf \
- $(use_enable debug debug enhanced) \
- $(use_enable mpi) \
- $(use_enable mpi mpi-io) \
- $(use_enable 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
-}