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ottxor 12/11/30 21:08:14 |
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|
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Modified: metadata.xml ChangeLog |
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Added: gromacs-4.6_beta1.ebuild |
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Log: |
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version bump |
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|
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(Portage version: 2.2.0_alpha143/cvs/Linux i686, signed Manifest commit with key C2000586) |
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|
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Revision Changes Path |
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1.15 sci-chemistry/gromacs/metadata.xml |
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|
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file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/metadata.xml?rev=1.15&view=markup |
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plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/metadata.xml?rev=1.15&content-type=text/plain |
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diff : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/metadata.xml?r1=1.14&r2=1.15 |
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|
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Index: metadata.xml |
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=================================================================== |
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RCS file: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/metadata.xml,v |
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retrieving revision 1.14 |
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retrieving revision 1.15 |
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diff -u -r1.14 -r1.15 |
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--- metadata.xml 9 Mar 2012 00:59:11 -0000 1.14 |
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+++ metadata.xml 30 Nov 2012 21:08:14 -0000 1.15 |
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@@ -2,10 +2,20 @@ |
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<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> |
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<pkgmetadata> |
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<herd>sci-chemistry</herd> |
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+ <maintainer> |
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+ <email>ottxor@g.o</email> |
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+ <name>Christoph Junghans</name> |
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+ </maintainer> |
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<use> |
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+ <flag name="cuda">Enable cuda non-bonded kernels</flag> |
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<flag name="double-precision">More precise calculations at the expense of speed</flag> |
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- <flag name="fkernels">Enable building of Fortran Kernels for platforms |
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- that dont have assembly loops</flag> |
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- <flag name="single-precision">Single precision version of gromacs</flag> |
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+ <flag name="single-precision">Single precision version of gromacs (default)</flag> |
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+ <!-- acceleration optimization flags --> |
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+ <flag name="fkernels">Enable building of Fortran Kernels for platforms that dont have assembly loops</flag> |
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+ <flag name="sse41">Enable sse4.1 acceleration</flag> |
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+ <flag name="avx128fma">Enable 128bit avx with fma (e.g. AMD BullDozer)</flag> |
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+ <flag name="avx256">Enable 256bit avx (e.g. Intel Sandy Bridge)</flag> |
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+ <flag name="openmm">Add acceleration through <pkg>sci-libs/openmm</pkg></flag> |
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+ <flag name="power6">Enable Power6 optimizations</flag> |
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</use> |
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</pkgmetadata> |
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|
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|
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|
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1.111 sci-chemistry/gromacs/ChangeLog |
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|
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file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/ChangeLog?rev=1.111&view=markup |
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plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/ChangeLog?rev=1.111&content-type=text/plain |
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diff : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/ChangeLog?r1=1.110&r2=1.111 |
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|
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Index: ChangeLog |
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=================================================================== |
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RCS file: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v |
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retrieving revision 1.110 |
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retrieving revision 1.111 |
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diff -u -r1.110 -r1.111 |
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--- ChangeLog 19 Oct 2012 09:50:26 -0000 1.110 |
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+++ ChangeLog 30 Nov 2012 21:08:14 -0000 1.111 |
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@@ -1,6 +1,12 @@ |
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# ChangeLog for sci-chemistry/gromacs |
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# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 |
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-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.110 2012/10/19 09:50:26 jlec Exp $ |
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+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.111 2012/11/30 21:08:14 ottxor Exp $ |
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+ |
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+*gromacs-4.6_beta1 (30 Nov 2012) |
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+ |
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+ 30 Nov 2012; Christoph Junghans <ottxor@g.o> +gromacs-4.6_beta1.ebuild, |
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+ metadata.xml: |
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+ version bump |
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|
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19 Oct 2012; Justin Lecher <jlec@g.o> gromacs-4.5.5-r1.ebuild: |
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Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the |
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|
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|
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|
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1.1 sci-chemistry/gromacs/gromacs-4.6_beta1.ebuild |
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|
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file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/gromacs-4.6_beta1.ebuild?rev=1.1&view=markup |
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plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/gromacs-4.6_beta1.ebuild?rev=1.1&content-type=text/plain |
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|
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Index: gromacs-4.6_beta1.ebuild |
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=================================================================== |
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# Copyright 1999-2012 Gentoo Foundation |
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# Distributed under the terms of the GNU General Public License v2 |
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# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-4.6_beta1.ebuild,v 1.1 2012/11/30 21:08:14 ottxor Exp $ |
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|
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EAPI=5 |
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|
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TEST_PV="4.0.4" |
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MANUAL_PV="4.6-beta1" |
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|
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#to find external blas/lapack |
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CMAKE_MIN_VERSION="2.8.5-r2" |
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|
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CMAKE_MAKEFILE_GENERATOR="ninja" |
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|
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inherit bash-completion-r1 cmake-utils eutils fortran-2 multilib toolchain-funcs |
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|
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SRC_URI="test? ( ftp://ftp.gromacs.org/pub/tests/gmxtest-${TEST_PV}.tgz )" |
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|
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if [[ $PV = *9999* ]]; then |
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EGIT_REPO_URI="git://git.gromacs.org/gromacs.git |
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https://gerrit.gromacs.org/gromacs.git |
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git://github.com/gromacs/gromacs.git |
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http://repo.or.cz/r/gromacs.git" |
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EGIT_BRANCH="release-4-6" |
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inherit git-2 |
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PDEPEND="doc? ( ~app-doc/gromacs-manual-${PV} )" |
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else |
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S="${WORKDIR}/${P//_/-}" |
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SRC_URI="${SRC_URI} ftp://ftp.gromacs.org/pub/${PN}/${P//_/-}.tar.gz |
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doc? ( ftp://ftp.gromacs.org/pub/manual/gromacs-manual-${MANUAL_PV}.pdf )" |
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fi |
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|
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ACCE_IUSE="fkernels power6 sse2 sse41 avx128fma avx256" |
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|
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DESCRIPTION="The ultimate molecular dynamics simulation package" |
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HOMEPAGE="http://www.gromacs.org/" |
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|
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LICENSE="GPL-2" |
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SLOT="0" |
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KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x86-macos" |
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IUSE="X blas cuda doc -double-precision +fftw gsl lapack |
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mpi openmm openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" |
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|
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CDEPEND=" |
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X? ( |
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x11-libs/libX11 |
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x11-libs/libSM |
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x11-libs/libICE |
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) |
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blas? ( virtual/blas ) |
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cuda? ( dev-util/nvidia-cuda-toolkit ) |
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fftw? ( sci-libs/fftw:3.0 ) |
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fkernels? ( !threads? ( !sse2? ( virtual/fortran ) ) ) |
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gsl? ( sci-libs/gsl ) |
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lapack? ( virtual/lapack ) |
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mpi? ( virtual/mpi ) |
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openmm? ( sci-libs/openmm[cuda,opencl] )" |
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DEPEND="${CDEPEND} |
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virtual/pkgconfig" |
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RDEPEND="${CDEPEND}" |
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|
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RESTRICT="test" |
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|
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REQUIRED_USE="cuda? ( single-precision ) openmm? ( single-precision cuda )" |
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|
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pkg_pretend() { |
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[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" |
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use openmp && ! tc-has-openmp && \ |
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die "Please switch to an openmp compatible compiler" |
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} |
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|
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pkg_setup() { |
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#notes/todos |
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# -on apple: there is framework support |
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# -mkl support |
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# -there are power6 kernels |
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if use fkernels; then |
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if use threads; then |
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ewarn "Fortran kernels and threads do not work together, disabling" |
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ewarn "fortran kernels" |
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else |
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fortran-2_pkg_setup |
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fi |
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fi |
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} |
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|
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src_prepare() { |
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#add user patches from /etc/portage/patches/sci-chemistry/gromacs |
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epatch_user |
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|
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GMX_DIRS="" |
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use single-precision && GMX_DIRS+=" float" |
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use double-precision && GMX_DIRS+=" double" |
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#if neither single-precision nor double-precision is enabled |
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#build at least default (single) |
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[[ -z $GMX_DIRS ]] && GMX_DIRS+=" float" |
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|
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for x in ${GMX_DIRS}; do |
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mkdir -p "${WORKDIR}/${P}_${x}" || die |
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use test && cp -r "${WORKDIR}"/gmxtest "${WORKDIR}/${P}_${x}" |
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done |
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} |
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|
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src_configure() { |
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local mycmakeargs_pre=( ) extra |
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|
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#go from slowest to fastest acceleration |
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local acce="None" |
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use fkernels && use !threads && acce="Fortran" |
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use power6 && acce="Power6" |
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use sse2 && acce="SSE2" |
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use sse41 && acce="SSE4.1" |
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use avx128fma && acce="AVX_128_FMA" |
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use avx256 && acce="AVX_256" |
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|
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#to create man pages, build tree binaries are executed (bug #398437) |
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[[ ${CHOST} = *-darwin* ]] && \ |
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extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF" |
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|
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mycmakeargs_pre+=( |
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-DGMX_FFT_LIBRARY=$(usex fftw fftw3 fftwpack) |
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$(cmake-utils_use X GMX_X11) |
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$(cmake-utils_use blas GMX_EXTERNAL_BLAS) |
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$(cmake-utils_use gsl GMX_GSL) |
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$(cmake-utils_use lapack GMX_EXTERNAL_LAPACK) |
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$(cmake-utils_use openmp GMX_OPENMP) |
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-DGMX_DEFAULT_SUFFIX=off |
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-DGMX_ACCELERATION="$acce" |
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-DGMXLIB="$(get_libdir)" |
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-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" |
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${extra} |
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) |
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|
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for x in ${GMX_DIRS}; do |
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einfo "Configuring for ${x} precision" |
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local suffix="" |
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#if we build single and double - double is suffixed |
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use double-precision && use single-precision && \ |
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[[ ${x} = "double" ]] && suffix="_d" |
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local p |
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[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" |
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local cuda=$(cmake-utils_use cuda GMX_GPU) |
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[[ ${x} = "double" ]] && use cuda && cuda="-DGMX_GPU=OFF" |
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mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=OFF |
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$(cmake-utils_use threads GMX_THREAD_MPI) ${cuda} |
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-DGMX_BINARY_SUFFIX="${suffix}" -DGMX_LIBS_SUFFIX="${suffix}" ) |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure |
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if [[ ${x} = float ]] && use openmm; then |
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einfo "Configuring for openmm build" |
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mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=OFF |
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-DGMX_THREAD_MPI=OFF -DGMX_GPU=OFF -DGMX_OPENMM=ON |
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-DGMX_BINARY_SUFFIX="openmm" -DGMX_LIBS_SUFFIX="openmm" ) |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_openmm" \ |
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OPENMM_ROOT_DIR="${EPREFIX}/usr" cmake-utils_src_configure |
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fi |
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use mpi || continue |
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einfo "Configuring for ${x} precision with mpi" |
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mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_THREAD_MPI=OFF |
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-DGMX_MPI=ON ${cuda} |
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-DGMX_BINARY_SUFFIX="_mpi${suffix}" -DGMX_LIBS_SUFFIX="_mpi${suffix}" ) |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure |
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done |
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} |
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|
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src_compile() { |
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for x in ${GMX_DIRS}; do |
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einfo "Compiling for ${x} precision" |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
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cmake-utils_src_compile |
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if [[ ${x} = float ]] && use openmm; then |
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einfo "Compiling for openmm build" |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_openmm"\ |
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cmake-utils_src_compile mdrun |
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fi |
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use mpi || continue |
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einfo "Compiling for ${x} precision with mpi" |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ |
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cmake-utils_src_compile mdrun |
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done |
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} |
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|
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src_test() { |
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for x in ${GMX_DIRS}; do |
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local oldpath="${PATH}" |
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export PATH="${WORKDIR}/${P}_${x}/src/kernel:${S}-{x}/src/tools:${PATH}" |
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cd "${WORKDIR}/${P}_${x}" |
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emake -j1 tests || die "${x} Precision test failed" |
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export PATH="${oldpath}" |
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done |
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} |
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|
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src_install() { |
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for x in ${GMX_DIRS}; do |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}" \ |
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cmake-utils_src_install |
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if [[ ${x} = float ]] && use openmm; then |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_openmm" \ |
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DESTDIR="${D}" cmake-utils_src_make install-mdrun |
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fi |
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use mpi || continue |
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CMAKE_BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ |
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DESTDIR="${D}" cmake-utils_src_make install-mdrun |
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done |
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|
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rm -f "${ED}"/usr/bin/GMXRC* |
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|
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newbashcomp "${ED}"/usr/bin/completion.bash ${PN} |
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if use zsh-completion ; then |
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insinto /usr/share/zsh/site-functions |
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newins "${ED}"/usr/bin/completion.zsh _${PN} |
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fi |
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rm -f "${ED}"/usr/bin/completion.* |
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|
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cd "${S}" |
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dodoc AUTHORS INSTALL* README* |
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if use doc; then |
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dohtml -r "${ED}usr/share/gromacs/html/" |
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if [[ $PV = *9999* ]]; then |
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insinto /usr/share/gromacs |
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doins "admin/programs.txt" |
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ls -1 "${ED}"/usr/bin | sed -e '/_d$/d' > "${T}"/programs.list |
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doins "${T}"/programs.list |
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else |
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dodoc "${DISTDIR}/gromacs-manual-${MANUAL_PV}.pdf" |
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fi |
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fi |
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rm -rf "${ED}usr/share/gromacs/html/" |
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} |
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|
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pkg_postinst() { |
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einfo |
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einfo "Please read and cite:" |
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einfo "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). " |
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einfo "http://dx.doi.org/10.1021/ct700301q" |
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einfo |
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einfo $(g_luck) |
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einfo "For more Gromacs cool quotes (gcq) add g_luck to your .bashrc" |
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einfo |
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elog "Gromacs can use sci-chemistry/vmd to read additional file formats" |
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} |