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Diffstat (limited to 'sci-physics/abinit/abinit-6.4.2.ebuild')
| -rw-r--r-- | sci-physics/abinit/abinit-6.4.2.ebuild | 217 |
1 files changed, 0 insertions, 217 deletions
diff --git a/sci-physics/abinit/abinit-6.4.2.ebuild b/sci-physics/abinit/abinit-6.4.2.ebuild deleted file mode 100644 index ac9a31e97..000000000 --- a/sci-physics/abinit/abinit-6.4.2.ebuild +++ /dev/null @@ -1,217 +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/${P}.tar.gz" - -LICENSE="GPL-2" -SLOT="0" -KEYWORDS="~amd64 ~ppc ~x86" -IUSE="cuda -debug +fftw +fox gsl +hdf5 mpi +netcdf python -smp +threads -test -vdwxc" - -RDEPEND="=sci-libs/bigdft-1.2.0.2 - sci-libs/etsf_io - =sci-libs/libxc-1.0[fortran] - fox? ( sci-libs/fox[dom,sax,wcml,wxml] ) - netcdf? ( - sci-libs/netcdf[fortran] - hdf5? ( - sci-libs/netcdf[fortran,hdf5] - ) - ) - hdf5? ( sci-libs/hdf5[fortran] ) - sci-libs/wannier90 - virtual/blas - virtual/lapack - gsl? ( sci-libs/gsl ) - fftw? ( - sci-libs/fftw:2.1 - threads? ( sci-libs/fftw:2.1[threads] ) - ) - mpi? ( virtual/mpi ) - python? ( dev-python/numpy ) - cuda? ( dev-util/nvidia-cuda-sdk )" -DEPEND="${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 ]] \ - && [[ $(gcc-minor-version) -lt 1 ]]; then - die "Requires gcc-4.1 or newer" - fi - fi -} - -src_prepare() { - epatch "${FILESDIR}"/6.2.2-change-default-directories.patch - epatch "${FILESDIR}"/6.2.2-configure-fortran-calls.patch - epatch "${FILESDIR}"/6.0.3-fftw.patch - epatch "${FILESDIR}"/6.2.2-non-plugin-libs.patch - epatch "${FILESDIR}"/6.4.2-openmp.patch -# To compile against libxc-1.0 or the current SVN HEAD: - epatch "${FILESDIR}"/6.0.3-libxc-flags.patch - eautoreconf - find "${S}" -type f -exec grep -q -- '-llibxc' {} \; \ - -exec sed -i -e's/-llibxc/-lxc/g' {} \; -} - -src_configure() { - local libs="-L/usr/$(get_libdir)" - local modules="-I/usr/$(get_libdir)/finclude" - local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys" - local trio_flavor="etsf" - use fox && trio_flavor="${trio_flavor}+fox" - use hdf5 && trio_flavor="${trio_flavor}+hdf" - use netcdf && trio_flavor="${trio_flavor}+netcdf" - local netcdff_libs="-lnetcdff" - use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran" - local trio_libs="-letsf_io -letsf_io_low_level -letsf_io_utils" - use fox && trio_libs="${trio_libs} ${FoX_libs}" - use netcdf && trio_libs="${trio_libs} $(pkg-config --libs netcdf) -lnetcdff" - use hdf5 && trio_libs="${trio_libs} -lhdf5_fortran" - local fft_flavor="fftw2" - local fft_libs="-L/usr/lib" - if use threads; then - fft_libs="${fft_libs} -lfftw_threads" - fft_flavor="fftw2-threads" - fi - fft_libs="${fft_libs} -lfftw -lrt -lm" - 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 - MARKDOWN=Markdown.pl econf \ - $(use_enable debug debug enhanced) \ - $(use_enable mpi) \ - $(use_enable mpi mpi-io) \ - $(use_enable smp) \ - $(use_enable fox) \ - $(use_enable gsl math) \ - $(use_enable fftw fft) \ - $(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")" \ - "$(use gsl && echo "--with-math-includes=$(pkg-config --cflags gsl)")" \ - "$(use gsl && echo "--with-math-libs=$(pkg-config --libs gsl)")" \ - --enable-linalg \ - --enable-trio \ - --enable-etsf-io \ - --enable-dft \ - --with-linalg-flavor="atlas" \ - --with-linalg-libs="$(pkg-config --libs lapack)" \ - --with-trio-flavor="${trio_flavor}" \ - "$(use netcdf && echo "--with-netcdf-includes=-I/usr/include")" \ - "$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" \ - "$(use fox && echo "--with-fox-includes=${modules}")" \ - "$(use fox && echo "--with-fox-libs=${FoX_libs}")" \ - --with-etsf-io-includes="${modules}" \ - --with-etsf-io-libs="${libs} -letsf_io -letsf_io_low_level -letsf_io_utils" \ - --with-trio-includes="-I/usr/include ${modules}" \ - --with-trio-libs="${trio_libs}" \ - --with-dft-flavor="libxc+bigdft+wannier90" \ - --with-libxc-includes="${modules}" \ - --with-libxc-libs="${libs} -lxc" \ - --with-bigdft-includes="${modules}" \ - --with-bigdft-libs="${libs} -lpoissonsolver -lbigdft" \ - --with-wannier90="/usr/bin/wannier90.x" \ - --with-wannier90-includes="${modules}" \ - --with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" \ - --with-dft-includes="${modules}" \ - --with-dft-libs="${libs} -lwannier -lpoissonsolver -lbigdft -lxc $(pkg-config --libs lapack)" \ - "$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" \ - "$(use fftw && echo "--with-fft-includes=-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}} ${modules} -I/usr/include" -} - -src_compile() { -# if use mpi; then -# emake multi || die -# else - emake || die -# fi -} - -src_test() { - einfo "The tests take quite a while, on the order of 1-2 hours" - einfo "on an Intel Penryn (2.5 GHz)." - cd "${S}"/tests - emake tests_min - emake tests_paw - emake tests_gw - emake tests_gw_paw - emake tests tdft - emake tests_bench - - 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 ",,test*" -print | \ - while read testdir; do - if [ -e summary_tests.tar ]; then - tar rvf summary_tests.tar ${testdir} - else tar cvf summary_tests.tar ${testdir} - fi - done - - elog "The full test results will be installed as summary_tests.tar.bz2." - elog "Also a concise report tests_summary.txt is installed." -} - -src_install() { - emake DESTDIR="${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" - 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 -} |