From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: Received: from lists.gentoo.org (pigeon.gentoo.org [208.92.234.80]) by finch.gentoo.org (Postfix) with ESMTP id F2B1D138A1F for ; Tue, 8 Apr 2014 08:14:16 +0000 (UTC) Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id BF287E0B2F; Tue, 8 Apr 2014 08:14:14 +0000 (UTC) Received: from smtp.gentoo.org (smtp.gentoo.org [140.211.166.183]) (using TLSv1.2 with cipher AECDH-AES256-SHA (256/256 bits)) (No client certificate requested) by pigeon.gentoo.org (Postfix) with ESMTPS id 3949DE0B2F for ; Tue, 8 Apr 2014 08:14:14 +0000 (UTC) Received: from spoonbill.gentoo.org (spoonbill.gentoo.org [81.93.255.5]) (using TLSv1.2 with cipher AECDH-AES256-SHA (256/256 bits)) (No client certificate requested) by smtp.gentoo.org (Postfix) with ESMTPS id 1184B33FF8E for ; Tue, 8 Apr 2014 08:14:13 +0000 (UTC) Received: from localhost.localdomain (localhost [127.0.0.1]) by spoonbill.gentoo.org (Postfix) with ESMTP id 0FC6D18873 for ; Tue, 8 Apr 2014 08:14:11 +0000 (UTC) From: "Alexey Shvetsov" To: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Alexey Shvetsov" Message-ID: <1396944830.2346e75d6ac38cfa981829bbb4efc2ad2bc043b2.alexxy@gentoo> Subject: [gentoo-commits] proj/sci:master commit in: sci-chemistry/gromacs/ X-VCS-Repository: proj/sci X-VCS-Files: sci-chemistry/gromacs/ChangeLog sci-chemistry/gromacs/gromacs-5.0.9999.ebuild sci-chemistry/gromacs/gromacs-5.0_beta1.ebuild sci-chemistry/gromacs/gromacs-5.0_rc1.ebuild sci-chemistry/gromacs/gromacs-9999.ebuild sci-chemistry/gromacs/metadata.xml X-VCS-Directories: sci-chemistry/gromacs/ X-VCS-Committer: alexxy X-VCS-Committer-Name: Alexey Shvetsov X-VCS-Revision: 2346e75d6ac38cfa981829bbb4efc2ad2bc043b2 X-VCS-Branch: master Date: Tue, 8 Apr 2014 08:14:11 +0000 (UTC) Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-commits@lists.gentoo.org X-Archives-Salt: 8fa6bfea-3509-44a4-8a5d-3177cfd497be X-Archives-Hash: 3159714101af0595c321b398fae2d7d2 commit: 2346e75d6ac38cfa981829bbb4efc2ad2bc043b2 Author: Alexey Shvetsov gentoo org> AuthorDate: Tue Apr 8 08:13:50 2014 +0000 Commit: Alexey Shvetsov gentoo org> CommitDate: Tue Apr 8 08:13:50 2014 +0000 URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=2346e75d [sci-chemistry/gromacs] New ebuilds Package-Manager: portage-2.2.10 --- sci-chemistry/gromacs/ChangeLog | 8 ++++ ...cs-5.0_beta1.ebuild => gromacs-5.0.9999.ebuild} | 50 +++++++++++----------- ...{gromacs-9999.ebuild => gromacs-5.0_rc1.ebuild} | 43 ++++++++++--------- sci-chemistry/gromacs/gromacs-9999.ebuild | 39 +++++++++-------- sci-chemistry/gromacs/metadata.xml | 11 +++-- 5 files changed, 83 insertions(+), 68 deletions(-) diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog index 299e5b1..502a133 100644 --- a/sci-chemistry/gromacs/ChangeLog +++ b/sci-chemistry/gromacs/ChangeLog @@ -2,6 +2,14 @@ # Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*gromacs-5.0.9999 (08 Apr 2014) +*gromacs-5.0_rc1 (08 Apr 2014) + + 08 Apr 2014; Alexey Shvetsov +gromacs-5.0.9999.ebuild, + +gromacs-5.0_rc1.ebuild, -gromacs-5.0_beta1.ebuild, gromacs-9999.ebuild, + metadata.xml: + [sci-chemistry/gromacs] New ebuilds + 05 Mar 2014; Christoph Junghans gromacs-9999.ebuild: fix multilib-strict diff --git a/sci-chemistry/gromacs/gromacs-5.0_beta1.ebuild b/sci-chemistry/gromacs/gromacs-5.0.9999.ebuild similarity index 86% rename from sci-chemistry/gromacs/gromacs-5.0_beta1.ebuild rename to sci-chemistry/gromacs/gromacs-5.0.9999.ebuild index a3eb16e..6445042 100644 --- a/sci-chemistry/gromacs/gromacs-5.0_beta1.ebuild +++ b/sci-chemistry/gromacs/gromacs-5.0.9999.ebuild @@ -4,7 +4,7 @@ EAPI=5 -TEST_PV="5.0-beta1" +TEST_PV="5.0-rc1" CMAKE_MAKEFILE_GENERATOR="ninja" @@ -15,14 +15,14 @@ if [[ $PV = *9999* ]]; then https://gerrit.gromacs.org/gromacs.git git://github.com/gromacs/gromacs.git http://repo.or.cz/r/gromacs.git" - EGIT_BRANCH="master" + EGIT_BRANCH="release-5-0" inherit git-r3 else SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz - test? ( http://${PN}.googlecode.com/files/regressiontests-${TEST_PV}.tar.gz )" + test? ( http://gerrit.gromacs.org/download/regressiontests-${TEST_PV}.tar.gz )" fi -ACCE_IUSE="sse2 sse4_1 avx128fma avx256" +ACCE_IUSE="sse2 sse4_1 avx_128_fma avx_256 avx2_256" DESCRIPTION="The ultimate molecular dynamics simulation package" HOMEPAGE="http://www.gromacs.org/" @@ -32,8 +32,8 @@ HOMEPAGE="http://www.gromacs.org/" # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" SLOT="0/${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 openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" +KEYWORDS="" +IUSE="X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}" CDEPEND=" X? ( @@ -42,9 +42,9 @@ CDEPEND=" x11-libs/libICE ) blas? ( virtual/blas ) + boost? ( >=dev-libs/boost-1.55 ) 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 ) @@ -119,8 +119,9 @@ src_configure() { local acce="None" use sse2 && acce="SSE2" use sse4_1 && acce="SSE4.1" - use avx128fma && acce="AVX_128_FMA" - use avx256 && acce="AVX_256" + use avx_128_fma && acce="AVX_128_FMA" + use avx_256 && acce="AVX_256" + use avx2_256 && acee="AVX2_256" #to create man pages, build tree binaries are executed (bug #398437) [[ ${CHOST} = *-darwin* ]] && \ @@ -147,21 +148,20 @@ src_configure() { "${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) + $(cmake-utils_use boost GMX_EXTERNAL_BOOST) + $(cmake-utils_use tng GMX_USE_TNG) $(cmake-utils_use doc GMX_BUILD_MANUAL) -DGMX_DEFAULT_SUFFIX=off - -DGMX_ACCELERATION="$acce" - -DGMXLIB="$(get_libdir)" + -DGMX_SIMD="$acce" + -DGMX_LIB_INSTALL_DIR="$(get_libdir)" -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" - -DGMX_PREFIX_LIBMD=ON -DGMX_X86_AVX_GCC_MASKLOAD_BUG=OFF -DGMX_USE_GCC44_BUG_WORKAROUND=OFF -DBUILD_TESTING=OFF -DGMX_BUILD_UNITTESTS=OFF - -DGMX_LIB_INSTALL_DIR=$(get_libdir) ${extra} ) @@ -195,6 +195,7 @@ src_configure() { -DGMX_MPI=ON ${cuda} -DGMX_OPENMM=OFF -DGMX_BUILD_MDRUN_ONLY=ON + -DBUILD_SHARED_LIBS=OFF -DGMX_BUILD_MANUAL=OFF -DGMX_BINARY_SUFFIX="_mpi${suffix}" -DGMX_LIBS_SUFFIX="_mpi${suffix}" @@ -208,6 +209,9 @@ src_compile() { einfo "Compiling for ${x} precision" BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile + # generate bash completion + BUILD_DIR="${WORKDIR}/${P}_${x}"\ + cmake-utils_src_compile completion if use doc; then BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile manual @@ -233,28 +237,24 @@ src_install() { if use doc; then newdoc "${WORKDIR}/${P}_${x}"/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" fi + newbashcomp "${WORKDIR}/${P}_${x}"/src/programs/completion/gmx-completion.bash gromacs use mpi || continue BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ cmake-utils_src_install done - - newbashcomp "${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.* || die - rm -f "${ED}"usr/bin/g_options* || die - rm -f "${ED}"usr/bin/GMXRC* || die + # drop non needed staff + rm -f "${ED}"usr/bin/gmx-completion* + rm -f "${ED}"usr/bin/g_options* + rm -f "${ED}"usr/bin/GMXRC* readme.gentoo_create_doc } pkg_postinst() { - echo + einfo einfo "Please read and cite:" einfo "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). " einfo "http://dx.doi.org/10.1021/ct700301q" - echo + einfo readme.gentoo_print_elog } diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-5.0_rc1.ebuild similarity index 87% copy from sci-chemistry/gromacs/gromacs-9999.ebuild copy to sci-chemistry/gromacs/gromacs-5.0_rc1.ebuild index 11be99e..350910c 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-5.0_rc1.ebuild @@ -4,7 +4,7 @@ EAPI=5 -TEST_PV="5.0-beta1" +TEST_PV="5.0-rc1" CMAKE_MAKEFILE_GENERATOR="ninja" @@ -15,14 +15,14 @@ if [[ $PV = *9999* ]]; then https://gerrit.gromacs.org/gromacs.git git://github.com/gromacs/gromacs.git http://repo.or.cz/r/gromacs.git" - EGIT_BRANCH="master" - inherit git-2 + EGIT_BRANCH="release-5-0" + inherit git-r3 else SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz - test? ( http://${PN}.googlecode.com/files/regressiontests-${TEST_PV}.tar.gz )" + test? ( http://gerrit.gromacs.org/download/regressiontests-${TEST_PV}.tar.gz )" fi -ACCE_IUSE="sse2 sse4_1 avx128fma avx256" +ACCE_IUSE="sse2 sse4_1 avx_128_fma avx_256 avx2_256" DESCRIPTION="The ultimate molecular dynamics simulation package" HOMEPAGE="http://www.gromacs.org/" @@ -32,8 +32,8 @@ HOMEPAGE="http://www.gromacs.org/" # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" SLOT="0/${PV}" -KEYWORDS="" -IUSE="X blas cuda +doc -double-precision +fftw gsl lapack mkl mpi +offensive openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" +IUSE="X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}" CDEPEND=" X? ( @@ -42,9 +42,9 @@ CDEPEND=" x11-libs/libICE ) blas? ( virtual/blas ) + boost? ( >=dev-libs/boost-1.55 ) 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 ) @@ -80,12 +80,12 @@ src_unpack() { if [[ ${PV} != *9999 ]]; then default else - git-2_src_unpack + git-r3_src_unpack if use test; then EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ EGIT_BRANCH="master" EGIT_NOUNPACK="yes" EGIT_COMMIT="master" \ EGIT_SOURCEDIR="${WORKDIR}/regressiontests"\ - git-2_src_unpack + git-r3_src_unpack fi fi } @@ -119,8 +119,9 @@ src_configure() { local acce="None" use sse2 && acce="SSE2" use sse4_1 && acce="SSE4.1" - use avx128fma && acce="AVX_128_FMA" - use avx256 && acce="AVX_256" + use avx_128_fma && acce="AVX_128_FMA" + use avx_256 && acce="AVX_256" + use avx2_256 && acee="AVX2_256" #to create man pages, build tree binaries are executed (bug #398437) [[ ${CHOST} = *-darwin* ]] && \ @@ -147,16 +148,16 @@ src_configure() { "${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) + $(cmake-utils_use boost GMX_EXTERNAL_BOOST) + $(cmake-utils_use tng GMX_USE_TNG) $(cmake-utils_use doc GMX_BUILD_MANUAL) -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" -DGMX_LIB_INSTALL_DIR="$(get_libdir)" -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" - -DGMX_PREFIX_LIBMD=ON -DGMX_X86_AVX_GCC_MASKLOAD_BUG=OFF -DGMX_USE_GCC44_BUG_WORKAROUND=OFF -DBUILD_TESTING=OFF @@ -194,6 +195,7 @@ src_configure() { -DGMX_MPI=ON ${cuda} -DGMX_OPENMM=OFF -DGMX_BUILD_MDRUN_ONLY=ON + -DBUILD_SHARED_LIBS=OFF -DGMX_BUILD_MANUAL=OFF -DGMX_BINARY_SUFFIX="_mpi${suffix}" -DGMX_LIBS_SUFFIX="_mpi${suffix}" @@ -207,6 +209,9 @@ src_compile() { einfo "Compiling for ${x} precision" BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile + # generate bash completion + BUILD_DIR="${WORKDIR}/${P}_${x}"\ + cmake-utils_src_compile completion if use doc; then BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile manual @@ -232,17 +237,13 @@ src_install() { if use doc; then newdoc "${WORKDIR}/${P}_${x}"/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" fi + newbashcomp "${WORKDIR}/${P}_${x}"/src/programs/completion/gmx-completion.bash gromacs use mpi || continue BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ cmake-utils_src_install done - - #newbashcomp "${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.* + # drop non needed staff + rm -f "${ED}"usr/bin/gmx-completion* rm -f "${ED}"usr/bin/g_options* rm -f "${ED}"usr/bin/GMXRC* diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild index 11be99e..6ccbd8e 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -4,7 +4,7 @@ EAPI=5 -TEST_PV="5.0-beta1" +TEST_PV="5.0-rc1" CMAKE_MAKEFILE_GENERATOR="ninja" @@ -16,13 +16,13 @@ if [[ $PV = *9999* ]]; then git://github.com/gromacs/gromacs.git http://repo.or.cz/r/gromacs.git" EGIT_BRANCH="master" - inherit git-2 + inherit git-r3 else SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz - test? ( http://${PN}.googlecode.com/files/regressiontests-${TEST_PV}.tar.gz )" + test? ( http://gerrit.gromacs.org/download/regressiontests-${TEST_PV}.tar.gz )" fi -ACCE_IUSE="sse2 sse4_1 avx128fma avx256" +ACCE_IUSE="sse2 sse4_1 avx_128_fma avx_256 avx2_256" DESCRIPTION="The ultimate molecular dynamics simulation package" HOMEPAGE="http://www.gromacs.org/" @@ -33,7 +33,7 @@ HOMEPAGE="http://www.gromacs.org/" LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" SLOT="0/${PV}" KEYWORDS="" -IUSE="X blas cuda +doc -double-precision +fftw gsl lapack mkl mpi +offensive openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" +IUSE="X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}" CDEPEND=" X? ( @@ -42,9 +42,9 @@ CDEPEND=" x11-libs/libICE ) blas? ( virtual/blas ) + boost? ( >=dev-libs/boost-1.55 ) 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 ) @@ -80,12 +80,12 @@ src_unpack() { if [[ ${PV} != *9999 ]]; then default else - git-2_src_unpack + git-r3_src_unpack if use test; then EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ EGIT_BRANCH="master" EGIT_NOUNPACK="yes" EGIT_COMMIT="master" \ EGIT_SOURCEDIR="${WORKDIR}/regressiontests"\ - git-2_src_unpack + git-r3_src_unpack fi fi } @@ -119,8 +119,9 @@ src_configure() { local acce="None" use sse2 && acce="SSE2" use sse4_1 && acce="SSE4.1" - use avx128fma && acce="AVX_128_FMA" - use avx256 && acce="AVX_256" + use avx_128_fma && acce="AVX_128_FMA" + use avx_256 && acce="AVX_256" + use avx2_256 && acee="AVX2_256" #to create man pages, build tree binaries are executed (bug #398437) [[ ${CHOST} = *-darwin* ]] && \ @@ -147,16 +148,16 @@ src_configure() { "${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) + $(cmake-utils_use boost GMX_EXTERNAL_BOOST) + $(cmake-utils_use tng GMX_USE_TNG) $(cmake-utils_use doc GMX_BUILD_MANUAL) -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" -DGMX_LIB_INSTALL_DIR="$(get_libdir)" -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" - -DGMX_PREFIX_LIBMD=ON -DGMX_X86_AVX_GCC_MASKLOAD_BUG=OFF -DGMX_USE_GCC44_BUG_WORKAROUND=OFF -DBUILD_TESTING=OFF @@ -194,6 +195,7 @@ src_configure() { -DGMX_MPI=ON ${cuda} -DGMX_OPENMM=OFF -DGMX_BUILD_MDRUN_ONLY=ON + -DBUILD_SHARED_LIBS=OFF -DGMX_BUILD_MANUAL=OFF -DGMX_BINARY_SUFFIX="_mpi${suffix}" -DGMX_LIBS_SUFFIX="_mpi${suffix}" @@ -207,6 +209,9 @@ src_compile() { einfo "Compiling for ${x} precision" BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile + # generate bash completion + BUILD_DIR="${WORKDIR}/${P}_${x}"\ + cmake-utils_src_compile completion if use doc; then BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile manual @@ -232,17 +237,13 @@ src_install() { if use doc; then newdoc "${WORKDIR}/${P}_${x}"/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" fi + newbashcomp "${WORKDIR}/${P}_${x}"/src/programs/completion/gmx-completion.bash gromacs use mpi || continue BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ cmake-utils_src_install done - - #newbashcomp "${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.* + # drop non needed staff + rm -f "${ED}"usr/bin/gmx-completion* rm -f "${ED}"usr/bin/g_options* rm -f "${ED}"usr/bin/GMXRC* diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml index 49684a9..c3bf63e 100644 --- a/sci-chemistry/gromacs/metadata.xml +++ b/sci-chemistry/gromacs/metadata.xml @@ -9,11 +9,16 @@ Enable cuda non-bonded kernels More precise calculations at the expense of speed - Single precision version of gromacs (default) + Single precision version of gromacs (default) + Enable external boost library + Enable new trajectory format - tng Enable sse4.1 acceleration - Enable 128bit avx with fma (e.g. AMD BullDozer) - Enable 256bit avx (e.g. Intel Sandy Bridge) + Enable 128bit avx with fma (e.g. AMD BullDozer) + Enable 128bit avx with fma (e.g. AMD BullDozer) + Enable 256bit avx (e.g. Intel Sandy Bridge) + Enable 256bit avx (e.g. Intel Sandy Bridge) + Enable 256bit avx2 (e.g. Intel Haswell) Enable gromacs partly offensive quotes Add acceleration through sci-libs/openmm Use sci-libs/mkl for fft, blas, lapack routines