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alexxy 14/06/30 03:24:05 |
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|
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Modified: metadata.xml ChangeLog |
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Added: gromacs-5.0.ebuild |
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Log: |
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[sci-chemistry/gromacs] GROMACS 5.0 finaly relesed |
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|
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(Portage version: 2.2.10/cvs/Linux x86_64, signed Manifest commit with key F82F92E6) |
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|
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Revision Changes Path |
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1.20 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=1.20&view=markup |
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plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/metadata.xml?rev=1.20&content-type=text/plain |
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diff : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/metadata.xml?r1=1.19&r2=1.20 |
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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 1.19 |
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retrieving revision 1.20 |
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diff -u -r1.19 -r1.20 |
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--- metadata.xml 31 Dec 2013 23:35:05 -0000 1.19 |
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+++ metadata.xml 30 Jun 2014 03:24:04 -0000 1.20 |
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@@ -1,21 +1,27 @@ |
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<?xml version="1.0" encoding="UTF-8"?> |
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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="single-precision">Single precision version of gromacs (default)</flag> |
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- <!-- acceleration optimization flags --> |
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- <flag name="sse4_1">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="offensive">Enable gromacs partly offensive quotes</flag> |
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- <flag name="openmm">Add acceleration through <pkg>sci-libs/openmm</pkg></flag> |
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- <flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag> |
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- </use> |
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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="single-precision">Single precision version of gromacs (default)</flag> |
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+ <flag name="boost">Enable external boost library</flag> |
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+ <flag name="tng">Enable new trajectory format - tng</flag> |
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+ <flag name="make-symlinks">Create symbolic links for pre-5.0 binary names</flag> |
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+ <!-- acceleration optimization flags --> |
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+ <flag name="sse4_1">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="avx_128_fma">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="avx_256">Enable 256bit avx (e.g. Intel Sandy Bridge)</flag> |
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+ <flag name="avx2_256">Enable 256bit avx2 (e.g. Intel Haswell)</flag> |
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+ <flag name="offensive">Enable gromacs partly offensive quotes</flag> |
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+ <flag name="openmm">Add acceleration through <pkg>sci-libs/openmm</pkg></flag> |
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+ <flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</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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1.140 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=1.140&view=markup |
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plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/ChangeLog?rev=1.140&content-type=text/plain |
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diff : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/ChangeLog?r1=1.139&r2=1.140 |
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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 1.139 |
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retrieving revision 1.140 |
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diff -u -r1.139 -r1.140 |
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--- ChangeLog 26 Mar 2014 21:42:49 -0000 1.139 |
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+++ ChangeLog 30 Jun 2014 03:24:04 -0000 1.140 |
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@@ -1,6 +1,12 @@ |
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# ChangeLog for sci-chemistry/gromacs |
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# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2 |
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-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.139 2014/03/26 21:42:49 maekke Exp $ |
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+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.140 2014/06/30 03:24:04 alexxy Exp $ |
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+ |
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+*gromacs-5.0 (30 Jun 2014) |
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+ |
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+ 30 Jun 2014; Alexey Shvetsov <alexxy@g.o> +gromacs-5.0.ebuild, |
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+ metadata.xml: |
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+ [sci-chemistry/gromacs] GROMACS 5.0 finaly relesed |
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|
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26 Mar 2014; Markus Meier <maekke@g.o> gromacs-4.6.5.ebuild: |
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arm stable, bug #496632 |
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|
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|
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|
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1.1 sci-chemistry/gromacs/gromacs-5.0.ebuild |
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|
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file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/gromacs-5.0.ebuild?rev=1.1&view=markup |
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plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gromacs/gromacs-5.0.ebuild?rev=1.1&content-type=text/plain |
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|
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Index: gromacs-5.0.ebuild |
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=================================================================== |
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# Copyright 1999-2014 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-5.0.ebuild,v 1.1 2014/06/30 03:24:04 alexxy Exp $ |
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|
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EAPI=5 |
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|
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TEST_PV="5.0" |
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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 cuda eutils multilib readme.gentoo toolchain-funcs |
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|
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if [[ $PV = *9999* ]]; then |
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EGIT_REPO_URI="git://git.gromacs.org/gromacs.git |
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https://gerrit.gromacs.org/gromacs.git |
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git://github.com/gromacs/gromacs.git |
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http://repo.or.cz/r/gromacs.git" |
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EGIT_BRANCH="release-5-0" |
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inherit git-r3 |
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else |
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SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz |
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test? ( http://gerrit.gromacs.org/download/regressiontests-${TEST_PV}.tar.gz )" |
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fi |
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|
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ACCE_IUSE="sse2 sse4_1 avx_128_fma avx_256 avx2_256" |
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|
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DESCRIPTION="The ultimate molecular dynamics simulation package" |
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HOMEPAGE="http://www.gromacs.org/" |
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|
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# see COPYING for details |
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# http://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING |
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# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib |
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LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" |
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SLOT="0/${PV}" |
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KEYWORDS="~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x86-macos" |
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IUSE="X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}" |
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|
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CDEPEND=" |
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X? ( |
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x11-libs/libX11 |
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x11-libs/libSM |
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x11-libs/libICE |
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) |
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blas? ( virtual/blas ) |
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boost? ( >=dev-libs/boost-1.55 ) |
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cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 ) |
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fftw? ( sci-libs/fftw:3.0 ) |
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lapack? ( virtual/lapack ) |
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mkl? ( sci-libs/mkl ) |
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mpi? ( virtual/mpi ) |
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" |
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DEPEND="${CDEPEND} |
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virtual/pkgconfig |
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doc? ( |
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app-doc/doxygen |
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dev-texlive/texlive-latex |
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dev-texlive/texlive-latexextra |
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media-gfx/imagemagick |
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)" |
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RDEPEND="${CDEPEND}" |
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|
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REQUIRED_USE=" |
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|| ( single-precision double-precision ) |
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cuda? ( single-precision ) |
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mkl? ( !blas !fftw !lapack )" |
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|
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DOCS=( AUTHORS README ) |
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|
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if [[ ${PV} != *9999 ]]; then |
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S="${WORKDIR}/${PN}-${PV/_/-}" |
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fi |
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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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src_unpack() { |
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if [[ ${PV} != *9999 ]]; then |
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default |
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else |
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git-r3_src_unpack |
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if use test; then |
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EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ |
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EGIT_BRANCH="master" EGIT_NOUNPACK="yes" EGIT_COMMIT="master" \ |
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EGIT_SOURCEDIR="${WORKDIR}/regressiontests"\ |
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git-r3_src_unpack |
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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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#notes/todos |
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# -on apple: there is framework support |
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|
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cmake-utils_src_prepare |
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|
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use cuda && cuda_src_prepare |
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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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|
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if use test; then |
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for x in ${GMX_DIRS}; do |
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mkdir -p "${WORKDIR}/${P}_${x}" || die |
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cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die |
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done |
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fi |
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|
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DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats" |
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} |
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|
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src_configure() { |
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local mycmakeargs_pre=( ) extra fft_opts=( ) |
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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 sse2 && acce="SSE2" |
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use sse4_1 && acce="SSE4.1" |
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use avx_128_fma && acce="AVX_128_FMA" |
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use avx_256 && acce="AVX_256" |
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use avx2_256 && acee="AVX2_256" |
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|
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#to create man pages, build tree binaries are executed (bug #398437) |
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[[ ${CHOST} = *-darwin* ]] && \ |
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extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF" |
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|
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if use fftw; then |
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fft_opts=( -DGMX_FFT_LIBRARY=fftw3 ) |
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elif use mkl && has_version "=sci-libs/mkl-10*"; then |
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fft_opts=( -DGMX_FFT_LIBRARY=mkl |
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-DMKL_INCLUDE_DIR="${MKLROOT}/include" |
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-DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)" |
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) |
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elif use mkl; then |
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local bits=$(get_libdir) |
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fft_opts=( -DGMX_FFT_LIBRARY=mkl |
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-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)" |
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-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)" |
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) |
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else |
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fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) |
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fi |
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|
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mycmakeargs_pre+=( |
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"${fft_opts[@]}" |
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$(cmake-utils_use X GMX_X11) |
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$(cmake-utils_use blas GMX_EXTERNAL_BLAS) |
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$(cmake-utils_use lapack GMX_EXTERNAL_LAPACK) |
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$(cmake-utils_use openmp GMX_OPENMP) |
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$(cmake-utils_use offensive GMX_COOL_QUOTES) |
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$(cmake-utils_use boost GMX_EXTERNAL_BOOST) |
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$(cmake-utils_use tng GMX_USE_TNG) |
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$(cmake-utils_use doc GMX_BUILD_MANUAL) |
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$(cmake-utils_use make-symlinks GMX_SYMLINK_OLD_BINARY_NAMES) |
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-DGMX_DEFAULT_SUFFIX=off |
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-DGMX_SIMD="$acce" |
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-DGMX_LIB_INSTALL_DIR="$(get_libdir)" |
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-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" |
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-DGMX_X86_AVX_GCC_MASKLOAD_BUG=OFF |
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-DGMX_USE_GCC44_BUG_WORKAROUND=OFF |
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-DBUILD_TESTING=OFF |
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-DGMX_BUILD_UNITTESTS=OFF |
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${extra} |
277 |
) |
278 |
|
279 |
for x in ${GMX_DIRS}; do |
280 |
einfo "Configuring for ${x} precision" |
281 |
local suffix="" |
282 |
#if we build single and double - double is suffixed |
283 |
use double-precision && use single-precision && \ |
284 |
[[ ${x} = "double" ]] && suffix="_d" |
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local p |
286 |
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" |
287 |
local cuda=( "-DGMX_GPU=OFF" ) |
288 |
[[ ${x} = "float" ]] && use cuda && \ |
289 |
cuda=( -DGMX_GPU=ON ) |
290 |
mycmakeargs=( |
291 |
${mycmakeargs_pre[@]} ${p} |
292 |
-DGMX_MPI=OFF |
293 |
$(cmake-utils_use threads GMX_THREAD_MPI) |
294 |
"${cuda[@]}" |
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-DGMX_OPENMM=OFF |
296 |
"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" |
297 |
-DGMX_BINARY_SUFFIX="${suffix}" |
298 |
-DGMX_LIBS_SUFFIX="${suffix}" |
299 |
) |
300 |
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure |
301 |
use mpi || continue |
302 |
einfo "Configuring for ${x} precision with mpi" |
303 |
mycmakeargs=( |
304 |
${mycmakeargs_pre[@]} ${p} |
305 |
-DGMX_THREAD_MPI=OFF |
306 |
-DGMX_MPI=ON ${cuda} |
307 |
-DGMX_OPENMM=OFF |
308 |
-DGMX_BUILD_MDRUN_ONLY=ON |
309 |
-DBUILD_SHARED_LIBS=OFF |
310 |
-DGMX_BUILD_MANUAL=OFF |
311 |
-DGMX_BINARY_SUFFIX="_mpi${suffix}" |
312 |
-DGMX_LIBS_SUFFIX="_mpi${suffix}" |
313 |
) |
314 |
BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure |
315 |
done |
316 |
} |
317 |
|
318 |
src_compile() { |
319 |
for x in ${GMX_DIRS}; do |
320 |
einfo "Compiling for ${x} precision" |
321 |
BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
322 |
cmake-utils_src_compile |
323 |
# generate bash completion |
324 |
BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
325 |
cmake-utils_src_compile completion |
326 |
if use doc; then |
327 |
BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
328 |
cmake-utils_src_compile manual |
329 |
fi |
330 |
use mpi || continue |
331 |
einfo "Compiling for ${x} precision with mpi" |
332 |
BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ |
333 |
cmake-utils_src_compile |
334 |
done |
335 |
} |
336 |
|
337 |
src_test() { |
338 |
for x in ${GMX_DIRS}; do |
339 |
BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
340 |
cmake-utils_src_make check |
341 |
done |
342 |
} |
343 |
|
344 |
src_install() { |
345 |
for x in ${GMX_DIRS}; do |
346 |
BUILD_DIR="${WORKDIR}/${P}_${x}" \ |
347 |
cmake-utils_src_install |
348 |
if use doc; then |
349 |
newdoc "${WORKDIR}/${P}_${x}"/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" |
350 |
fi |
351 |
newbashcomp "${WORKDIR}/${P}_${x}"/src/programs/completion/gmx-completion.bash gromacs |
352 |
use mpi || continue |
353 |
BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ |
354 |
cmake-utils_src_install |
355 |
done |
356 |
# drop unneeded stuff |
357 |
rm -f "${ED}"usr/bin/gmx-completion* |
358 |
rm -f "${ED}"usr/bin/g_options* |
359 |
rm -f "${ED}"usr/bin/GMXRC* |
360 |
rm -f "${ED}"usr/$(get_libdir)/libtng*.a |
361 |
|
362 |
readme.gentoo_create_doc |
363 |
} |
364 |
|
365 |
pkg_postinst() { |
366 |
einfo |
367 |
einfo "Please read and cite:" |
368 |
einfo "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). " |
369 |
einfo "http://dx.doi.org/10.1021/ct700301q" |
370 |
einfo |
371 |
readme.gentoo_print_elog |
372 |
} |