summaryrefslogtreecommitdiff
diff options
context:
space:
mode:
authorChristoph Junghans <ottxor@gentoo.org>2014-07-07 17:53:12 +0000
committerChristoph Junghans <ottxor@gentoo.org>2014-07-07 17:53:12 +0000
commit21bc389e13ed972e6ce77259c76c0d3c60b942cd (patch)
tree82ae5473c457445ee7dcbd01bbe3ae50ceb50771 /sci-chemistry
parentversion bump (diff)
downloadgentoo-2-21bc389e13ed972e6ce77259c76c0d3c60b942cd.tar.gz
gentoo-2-21bc389e13ed972e6ce77259c76c0d3c60b942cd.tar.bz2
gentoo-2-21bc389e13ed972e6ce77259c76c0d3c60b942cd.zip
remove old
(Portage version: 2.2.8-r1/cvs/Linux x86_64, signed Manifest commit with key C2000586)
Diffstat (limited to 'sci-chemistry')
-rw-r--r--sci-chemistry/gromacs/ChangeLog5
-rw-r--r--sci-chemistry/gromacs/gromacs-4.6.2.ebuild283
2 files changed, 4 insertions, 284 deletions
diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog
index af1eb015a6c8..2c497fbb7eb0 100644
--- a/sci-chemistry/gromacs/ChangeLog
+++ b/sci-chemistry/gromacs/ChangeLog
@@ -1,6 +1,9 @@
# ChangeLog for sci-chemistry/gromacs
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.141 2014/07/07 17:51:39 ottxor Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.142 2014/07/07 17:53:12 ottxor Exp $
+
+ 07 Jul 2014; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.6.2.ebuild:
+ remove old
*gromacs-4.6.6 (07 Jul 2014)
diff --git a/sci-chemistry/gromacs/gromacs-4.6.2.ebuild b/sci-chemistry/gromacs/gromacs-4.6.2.ebuild
deleted file mode 100644
index 1c22a976ea65..000000000000
--- a/sci-chemistry/gromacs/gromacs-4.6.2.ebuild
+++ /dev/null
@@ -1,283 +0,0 @@
-# Copyright 1999-2013 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-4.6.2.ebuild,v 1.6 2013/09/02 08:13:07 ago Exp $
-
-EAPI=5
-
-TEST_PV="4.6.2"
-MANUAL_PV="4.6.2"
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-inherit bash-completion-r1 cmake-utils cuda eutils multilib readme.gentoo toolchain-funcs
-
-if [[ $PV = *9999* ]]; then
- EGIT_REPO_URI="git://git.gromacs.org/gromacs.git
- https://gerrit.gromacs.org/gromacs.git
- git://github.com/gromacs/gromacs.git
- http://repo.or.cz/r/gromacs.git"
- EGIT_BRANCH="release-4-6"
- inherit git-2
- LIVE_DEPEND="doc? (
- dev-texlive/texlive-latex
- dev-texlive/texlive-latexextra
- media-gfx/imagemagick
- sys-apps/coreutils
- )"
-else
- SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz
- doc? ( ftp://ftp.gromacs.org/pub/manual/manual-${MANUAL_PV}.pdf -> ${PN}-manual-${MANUAL_PV}.pdf )
- test? ( http://${PN}.googlecode.com/files/regressiontests-${TEST_PV}.tar.gz )"
- LIVE_DEPEND=""
-fi
-
-ACCE_IUSE="sse2 sse4_1 avx128fma avx256"
-
-DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
-
-# see COPYING for details
-# http://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
-# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
-LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
-SLOT="0/${PV}"
-KEYWORDS="alpha amd64 arm ppc64 ~sparc x86 ~amd64-linux ~x86-linux ~x86-macos"
-IUSE="X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmm openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}"
-
-CDEPEND="
- X? (
- x11-libs/libX11
- x11-libs/libSM
- x11-libs/libICE
- )
- blas? ( virtual/blas )
- cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
- fftw? ( sci-libs/fftw:3.0 )
- gsl? ( sci-libs/gsl )
- lapack? ( virtual/lapack )
- mkl? ( sci-libs/mkl )
- mpi? ( virtual/mpi )
- openmm? (
- >=dev-util/nvidia-cuda-toolkit-4.2.9-r1
- sci-libs/openmm[cuda,opencl]
- )"
-DEPEND="${CDEPEND}
- virtual/pkgconfig
- ${LIVE_DEPEND}"
-RDEPEND="${CDEPEND}"
-
-REQUIRED_USE="
- || ( single-precision double-precision )
- cuda? ( single-precision )
- openmm? ( single-precision )
- mkl? ( !blas !fftw !lapack )"
-
-DOCS=( AUTHORS README )
-HTML_DOCS=( "${ED}"/usr/share/gromacs/html/ )
-
-pkg_pretend() {
- [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
- use openmp && ! tc-has-openmp && \
- die "Please switch to an openmp compatible compiler"
-}
-
-src_unpack() {
- if [[ ${PV} != *9999 ]]; then
- default
- else
- git-2_src_unpack
- if use doc; then
- EGIT_REPO_URI="git://git.gromacs.org/manual.git" \
- EGIT_BRANCH="release-4-6" EGIT_NOUNPACK="yes" EGIT_COMMIT="release-4-6" \
- EGIT_SOURCEDIR="${WORKDIR}/manual"\
- git-2_src_unpack
- fi
- if use test; then
- EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
- EGIT_BRANCH="master" EGIT_NOUNPACK="yes" EGIT_COMMIT="master" \
- EGIT_SOURCEDIR="${WORKDIR}/regressiontests"\
- git-2_src_unpack
- fi
- fi
-}
-
-src_prepare() {
- #notes/todos
- # -on apple: there is framework support
-
- cmake-utils_src_prepare
-
- use cuda && cuda_src_prepare
-
- GMX_DIRS=""
- use single-precision && GMX_DIRS+=" float"
- use double-precision && GMX_DIRS+=" double"
-
- if use test; then
- for x in ${GMX_DIRS}; do
- mkdir -p "${WORKDIR}/${P}_${x}" || die
- cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
- done
- fi
-
- DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
-}
-
-src_configure() {
- local mycmakeargs_pre=( ) extra fft_opts=( )
-
- #go from slowest to fastest acceleration
- local acce="None"
- use sse2 && acce="SSE2"
- use sse4_1 && acce="SSE4.1"
- use avx128fma && acce="AVX_128_FMA"
- use avx256 && acce="AVX_256"
-
- #to create man pages, build tree binaries are executed (bug #398437)
- [[ ${CHOST} = *-darwin* ]] && \
- extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
-
- if use fftw; then
- fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
- elif use mkl && has_version "=sci-libs/mkl-10*"; then
- fft_opts=( -DGMX_FFT_LIBRARY=mkl
- -DMKL_INCLUDE_DIR="${MKLROOT}/include"
- -DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)"
- )
- elif use mkl; then
- local bits=$(get_libdir)
- fft_opts=( -DGMX_FFT_LIBRARY=mkl
- -DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
- -DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
- )
- else
- fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
- fi
-
- mycmakeargs_pre+=(
- "${fft_opts[@]}"
- $(cmake-utils_use X GMX_X11)
- $(cmake-utils_use blas GMX_EXTERNAL_BLAS)
- $(cmake-utils_use gsl GMX_GSL)
- $(cmake-utils_use lapack GMX_EXTERNAL_LAPACK)
- $(cmake-utils_use openmp GMX_OPENMP)
- $(cmake-utils_use offensive GMX_COOL_QUOTES)
- -DGMX_DEFAULT_SUFFIX=off
- -DGMX_ACCELERATION="$acce"
- -DGMXLIB="$(get_libdir)"
- -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
- -DGMX_PREFIX_LIBMD=ON
- -DGMX_X86_AVX_GCC_MASKLOAD_BUG=OFF
- -DGMX_USE_GCC44_BUG_WORKAROUND=OFF
- ${extra}
- )
-
- for x in ${GMX_DIRS}; do
- einfo "Configuring for ${x} precision"
- local suffix=""
- #if we build single and double - double is suffixed
- use double-precision && use single-precision && \
- [[ ${x} = "double" ]] && suffix="_d"
- local p
- [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
- local cuda=( "-DGMX_GPU=OFF" )
- [[ ${x} = "float" ]] && use cuda && \
- cuda=( -DGMX_GPU=ON )
- mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=OFF
- $(cmake-utils_use threads GMX_THREAD_MPI) "${cuda[@]}" -DGMX_OPENMM=OFF
- "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
- -DGMX_BINARY_SUFFIX="${suffix}" -DGMX_LIBS_SUFFIX="${suffix}" )
- BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure
- if [[ ${x} = float ]] && use openmm; then
- einfo "Configuring for openmm build"
- mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=OFF
- -DGMX_THREAD_MPI=OFF -DGMX_GPU=OFF -DGMX_OPENMM=ON
- -DOpenMM_PLUGIN_DIR="${EPREFIX}/usr/$(get_libdir)/plugins"
- -DGMX_BINARY_SUFFIX="_openmm" -DGMX_LIBS_SUFFIX="_openmm" )
- BUILD_DIR="${WORKDIR}/${P}_openmm" \
- OPENMM_ROOT_DIR="${EPREFIX}/usr" cmake-utils_src_configure
- fi
- use mpi || continue
- einfo "Configuring for ${x} precision with mpi"
- mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_THREAD_MPI=OFF
- -DGMX_MPI=ON ${cuda} -DGMX_OPENMM=OFF
- -DGMX_BINARY_SUFFIX="_mpi${suffix}" -DGMX_LIBS_SUFFIX="_mpi${suffix}" )
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure
- done
-}
-
-src_compile() {
- for x in ${GMX_DIRS}; do
- einfo "Compiling for ${x} precision"
- BUILD_DIR="${WORKDIR}/${P}_${x}"\
- cmake-utils_src_compile
- if [[ ${x} = float ]] && use openmm; then
- einfo "Compiling for openmm build"
- BUILD_DIR="${WORKDIR}/${P}_openmm"\
- cmake-utils_src_compile mdrun
- fi
- use mpi || continue
- einfo "Compiling for ${x} precision with mpi"
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
- cmake-utils_src_compile mdrun
- done
-}
-
-src_test() {
- for x in ${GMX_DIRS}; do
- BUILD_DIR="${WORKDIR}/${P}_${x}"\
- cmake-utils_src_make check
- done
-}
-
-src_install() {
- for x in ${GMX_DIRS}; do
- BUILD_DIR="${WORKDIR}/${P}_${x}" \
- cmake-utils_src_install
- if [[ ${x} = float ]] && use openmm; then
- BUILD_DIR="${WORKDIR}/${P}_openmm" \
- DESTDIR="${D}" cmake-utils_src_make install-mdrun
- fi
- #manual can only be build after gromacs was installed once in image
- if use doc && [[ $PV = *9999* && ! -d ${WORKDIR}/manual_build ]]; then
- mycmakeargs=( -DGMXBIN="${ED}"/usr/bin -DGMXSRC="${WORKDIR}/${P}" )
- BUILD_DIR="${WORKDIR}"/manual_build \
- CMAKE_USE_DIR="${WORKDIR}/manual" cmake-utils_src_configure
- [[ ${CHOST} = *-darwin* ]] && \
- export DYLD_LIBRARY_PATH="${DYLD_LIBRARY_PATH}${DYLD_LIBRARY_PATH:+:}${ED}/usr/$(get_libdir)"
- BUILD_DIR="${WORKDIR}"/manual_build cmake-utils_src_make
- [[ ${CHOST} = *-darwin* ]] && DYLD_LIBRARY_PATH="${ED}/usr/$(get_libdir)"
- newdoc "${WORKDIR}"/manual_build/gromacs.pdf "${PN}-manual-${PV}.pdf"
- fi
- use mpi || continue
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
- DESTDIR="${D}" cmake-utils_src_make install-mdrun
- done
-
- use doc && [[ $PV != *9999* ]] && dodoc "${DISTDIR}/${PN}-manual-${MANUAL_PV}.pdf"
- newbashcomp "${ED}"/usr/bin/completion.bash ${PN}
- if use zsh-completion ; then
- insinto /usr/share/zsh/site-functions
- newins "${ED}"/usr/bin/completion.zsh _${PN}
- fi
- rm -f "${ED}"usr/bin/completion.*
- rm -rf "${ED}"usr/share/gromacs/html
- rm -f "${ED}"usr/bin/g_options*
- rm -f "${ED}"usr/bin/GMXRC*
-
- readme.gentoo_create_doc
-}
-
-pkg_postinst() {
- einfo
- einfo "Please read and cite:"
- einfo "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
- einfo "http://dx.doi.org/10.1021/ct700301q"
- if use offensive; then
- einfo
- einfo $(g_luck)
- einfo "For more Gromacs cool quotes (gcq) add g_luck to your .bashrc"
- fi
- einfo
- readme.gentoo_print_elog
-}