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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.ebuild | 204 |
1 files changed, 204 insertions, 0 deletions
diff --git a/sci-physics/abinit/abinit-6.6.1.ebuild b/sci-physics/abinit/abinit-6.6.1.ebuild new file mode 100644 index 000000000..5fa9ce41c --- /dev/null +++ b/sci-physics/abinit/abinit-6.6.1.ebuild @@ -0,0 +1,204 @@ +# 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="${netcdff_libs} -lhdf5_fortran" + local fft_flavor="fftw3" + local fft_libs="-L/usr/lib" + if use threads; then + fft_libs="${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 + 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 +} |