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authorHonza Macháček <Hloupy.Honza@centrum.cz>2011-01-17 21:16:36 +0100
committerHonza Macháček <Hloupy.Honza@centrum.cz>2011-01-17 21:16:36 +0100
commit201194befef184b0583e6b5eee194b8f10cce4af (patch)
treeeffb14b5bbb013cd414e7a912ced0a6a4dac2561 /sci-physics/abinit/abinit-6.4.2.ebuild
parent[sys-cluster/pacemaker] cib needs to build before pengine (diff)
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An ebuild for abinit-6.4.2 using external dependencies as proper Gentoo packages. Based on bug 249493, still work in progress. With USE="smp" compiles, but crashes.
Diffstat (limited to 'sci-physics/abinit/abinit-6.4.2.ebuild')
-rw-r--r--sci-physics/abinit/abinit-6.4.2.ebuild221
1 files changed, 221 insertions, 0 deletions
diff --git a/sci-physics/abinit/abinit-6.4.2.ebuild b/sci-physics/abinit/abinit-6.4.2.ebuild
new file mode 100644
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+# 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="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
+ local cudaopts=""
+ if use cuda; then
+ cudaopts="--enable-gpu --with-gpu-flavor=cuda-single"
+ cudaopts="${cudaopts} --with-gpu-prefix=/opt/cuda/"
+
+ fi
+ 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) \
+ ${cudaopts} \
+ --enable-linalg \
+ --enable-trio \
+ --enable-etsf-io \
+ --enable-dft \
+ --with-linalg-flavor="atlas" \
+ --with-linalg-libs="$(pkg-config --libs lapack)" \
+ --with-trio-flavor="${trio_flavor}" \
+ "$(use_with netcdf netcdf-includes "-I/usr/include")" \
+ "$(use_with netcdf netcdf-libs "$(pkg-config --libs netcdf) ${netcdff_libs}")" \
+ "$(use_with fox fox-includes "${modules}")" \
+ "$(use_with fox 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_with fftw fft-flavor "${fft_flavor}")" \
+ "$(use_with fftw fft-includes "-I/usr/include")" \
+ "$(use_with fftw fft-libs "${fft_libs}")" \
+ "$(use_with gsl math-flavor "gsl")" \
+ "$(use_with gsl math-includes "$(pkg-config --cflags gsl)")" \
+ "$(use_with gsl math-libs $(pkg-config --libs gsl))" \
+ --with-timer-flavor="abinit" \
+ FC="${MY_FC}" \
+ CC="${MY_CC}" \
+ CXX="${MY_CXX}" \
+ LD="$(tc-getLD)" \
+ FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules}"
+}
+
+src_compile() {
+# if use mpi; then
+# emake multi || die
+# else
+ emake || die
+# fi
+}
+
+src_test() {
+ einfo "The tests take quite a while, on the order of 1-2 hours"
+ einfo "on an Intel Penryn (2.5 GHz)."
+ cd "${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
+}