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alexxy 09/04/20 13:39:12 |
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|
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Modified: metadata.xml ChangeLog |
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Added: gromacs-4.0.4.ebuild |
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Removed: gromacs-4.0.2.ebuild gromacs-4.0.ebuild |
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Log: |
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Add new gromacs 4.0.4 |
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(Portage version: 2.2_rc30/cvs/Linux x86_64) |
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|
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Revision Changes Path |
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1.7 sci-chemistry/gromacs/metadata.xml |
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|
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file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/metadata.xml?rev=1.7&view=markup |
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plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/metadata.xml?rev=1.7&content-type=text/plain |
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diff : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/metadata.xml?r1=1.6&r2=1.7 |
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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 1.6 |
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retrieving revision 1.7 |
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diff -u -r1.6 -r1.7 |
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--- metadata.xml 6 Oct 2008 02:08:34 -0000 1.6 |
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+++ metadata.xml 20 Apr 2009 13:39:12 -0000 1.7 |
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@@ -3,8 +3,11 @@ |
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<pkgmetadata> |
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<herd>sci-chemistry</herd> |
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<use> |
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- <flag name='double-precision'>More precise calculations at the expense of |
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- speed</flag> |
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- <flag name='single-precision'>Single precision version of gromacs</flag> |
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+ <flag name='dmalloc'>Enable use of Debug Malloc</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 that |
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+ 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='zsh-completion'>Enable zsh completion support</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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1.35 sci-chemistry/gromacs/ChangeLog |
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|
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file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/ChangeLog?rev=1.35&view=markup |
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plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/ChangeLog?rev=1.35&content-type=text/plain |
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diff : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/ChangeLog?r1=1.34&r2=1.35 |
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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 1.34 |
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retrieving revision 1.35 |
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diff -u -r1.34 -r1.35 |
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--- ChangeLog 8 Mar 2009 19:50:46 -0000 1.34 |
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+++ ChangeLog 20 Apr 2009 13:39:12 -0000 1.35 |
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@@ -1,6 +1,13 @@ |
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# ChangeLog for sci-chemistry/gromacs |
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# Copyright 2002-2009 Gentoo Foundation; Distributed under the GPL v2 |
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-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.34 2009/03/08 19:50:46 maekke Exp $ |
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+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.35 2009/04/20 13:39:12 alexxy Exp $ |
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+ |
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+*gromacs-4.0.4 (20 Apr 2009) |
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+ |
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+ 20 Apr 2009; Alexey Shvetsov <alexxy@g.o> |
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+ +files/gromacs-4.0.4-configure-gfortran.patch, metadata.xml, |
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+ -gromacs-4.0.ebuild, -gromacs-4.0.2.ebuild, +gromacs-4.0.4.ebuild: |
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+ Add new gromacs 4.0.4 |
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|
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08 Mar 2009; Markus Meier <maekke@g.o> gromacs-4.0.3.ebuild: |
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amd64/x86 stable, bug #260995 |
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|
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|
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|
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1.1 sci-chemistry/gromacs/gromacs-4.0.4.ebuild |
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|
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file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/gromacs-4.0.4.ebuild?rev=1.1&view=markup |
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plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/gromacs-4.0.4.ebuild?rev=1.1&content-type=text/plain |
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|
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Index: gromacs-4.0.4.ebuild |
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=================================================================== |
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# Copyright 1999-2009 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-4.0.4.ebuild,v 1.1 2009/04/20 13:39:12 alexxy Exp $ |
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|
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EAPI="2" |
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|
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LIBTOOLIZE="true" |
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|
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inherit autotools bash-completion eutils fortran multilib |
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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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SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz |
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test? ( ftp://ftp.gromacs.org/pub/tests/gmxtest-${PV}.tgz ) |
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doc? ( ftp://ftp.gromacs.org/pub/manual/manual-4.0.pdf )" |
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|
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LICENSE="GPL-2" |
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SLOT="0" |
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KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86" |
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IUSE="X blas dmalloc doc -double-precision +fftw fkernels gsl lapack mpi +single-precision static test +xml zsh-completion" |
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|
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DEPEND="app-shells/tcsh |
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X? ( x11-libs/libX11 ) |
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dmalloc? ( dev-libs/dmalloc ) |
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blas? ( virtual/blas ) |
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fftw? ( sci-libs/fftw:3.0 ) |
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gsl? ( sci-libs/gsl ) |
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lapack? ( virtual/lapack ) |
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mpi? ( virtual/mpi ) |
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xml? ( dev-libs/libxml2 )" |
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|
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RDEPEND="${DEPEND}" |
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|
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src_prepare() { |
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# Fix typos in a couple of files. |
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sed -e "s:+0f:-f:" -i share/tutor/gmxdemo/demo \ |
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|| die "Failed to fixup demo script." |
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|
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# Fix a sandbox violation that occurs when re-emerging with mpi. |
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sed "/libdir=\"\$(libdir)\"/ a\ temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \ |
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-i src/tools/Makefile.am \ |
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|| die "sed tools/Makefile.am failed" |
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|
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sed -e "s:\$\$libdir:\$temp_libdir:" \ |
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-i src/tools/Makefile.am \ |
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|| die "sed tools/Makefile.am failed" |
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|
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sed "/libdir=\"\$(libdir)\"/ a\ temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \ |
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-i src/tools/Makefile.am \ |
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|| die "sed tools/Makefile.am failed" |
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|
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sed -e "s:\$\$libdir:\$\$temp_libdir:" \ |
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-i src/tools/Makefile.am \ |
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|| die "sed tools/Makefile.am failed" |
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|
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use fkernels && epatch "${FILESDIR}/${P}-configure-gfortran.patch" |
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|
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eautoreconf |
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|
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cd "${WORKDIR}" |
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mv "${P}" "${P}-single" |
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if ( use double-precision ) ; then |
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einfo "Moving sources for Multiprecision Build" |
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cp -prP "${P}-single" "${P}-double" |
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fi |
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} |
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|
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src_configure() { |
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local myconf ; |
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local myconf_s ; |
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local myconf_d ; |
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local suffix_d ; |
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|
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#leave all assembly options enabled mdrun is smart enough to deside itself |
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#there so no gentoo on bluegene! |
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myconf="${myconf} --disable-bluegene" |
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|
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#from gromacs configure |
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if ! use fftw; then |
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ewarn "WARNING: The built-in FFTPACK routines are slow." |
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ewarn "Are you sure you don\'t want to use FFTW?" |
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ewarn "It is free and much faster..." |
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fi |
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|
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if [[ $(gcc-version) == "4.1" ]]; then |
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ewarn "gcc 4.1 is not supported by gromacs" |
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ewarn "please run test suite" |
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fi |
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|
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#fortran will gone in gromacs 4.1 anyway |
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#note for gentoo-PREFIX on aix, fortran (xlf) is still much faster |
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if use fkernels; then |
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ewarn "Fortran kernels are usually not faster than C kernels and assembly" |
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ewarn "I hope, you know what are you doing..." |
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FORTRAN="g77 gfortran ifc" |
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myconf="${myconf} --enable-fortran" && fortran_pkg_setup |
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else |
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myconf="${myconf} --disable-fortran" |
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fi |
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|
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# if we need external blas |
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if use blas; then |
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export LIBS="${LIBS} -lblas" |
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myconf="${myconf} $(use_with blas external-blas)" |
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fi |
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|
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# if we need external lapack |
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if use lapack; then |
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export LIBS="${LIBS} -llapack" |
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myconf="${myconf} $(use_with lapack external-lapack)" |
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fi |
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|
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myconf="--datadir=/usr/share \ |
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--bindir=/usr/bin \ |
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--libdir=/usr/$(get_libdir) \ |
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$(use_with dmalloc) \ |
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$(use_with fftw fft fftw3) \ |
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$(use_with gsl) \ |
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$(use_enable mpi) \ |
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$(use_with X x) \ |
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$(use_with xml) \ |
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$(use_enable static all-static) \ |
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${myconf}" |
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|
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#if we build both double is suffixed |
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if ( use double-precision && use single-precision ); then |
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suffix_d="_d" |
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else |
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suffix_d="" |
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fi |
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|
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if use double-precision ; then |
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#from gromacs manual |
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elog |
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elog "For most simulations single precision is accurate enough. In some" |
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elog "cases double precision is required to get reasonable results:" |
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elog |
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elog "-normal mode analysis, for the conjugate gradient or l-bfgs minimization" |
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elog " and the calculation and diagonalization of the Hessian " |
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elog "-calculation of the constraint force between two large groups of atoms" |
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elog "-energy conservation: this can only be done without temperature coupling and" |
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elog " without cutoffs" |
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elog |
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einfo "Configuring Double Precison Gromacs" |
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cd "${WORKDIR}"/"${P}"-double |
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myconf_d="${myconf} --enable-double --program-suffix='${suffix_d}'" |
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econf ${myconf_d} || die "Double Precision econf failed" |
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fi |
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|
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if use single-precision ; then |
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einfo "Configuring Single Precison Gromacs" |
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cd "${WORKDIR}"/"${P}"-single |
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myconf_s="${myconf} --enable-float --program-suffix=''" |
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econf ${myconf_s} || die "configure failed" |
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fi |
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} |
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|
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src_compile() { |
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if use double-precision ; then |
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einfo "Building Double Precison Gromacs" |
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cd "${WORKDIR}"/"${P}"-double |
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emake || die "Double Precision emake failed" |
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fi |
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|
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if use single-precision ; then |
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einfo "Building Single Precison Gromacs" |
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cd "${WORKDIR}"/"${P}"-single |
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emake || die "Single Precision emake failed" |
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fi |
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} |
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|
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src_test() { |
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if use single-precision ; then |
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export PATH="${WORKDIR}/${P}-single/src/kernel:${WORKDIR}/${P}-single/src/tools:$PATH" |
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cd "${WORKDIR}/gmxtest" |
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#test is broken, only do simple tests |
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./gmxtest.pl simple || die "Single Precision test failed" |
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fi |
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|
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if use double-precision ; then |
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export PATH="${WORKDIR}/${P}-double/src/kernel:${WORKDIR}/${P}-double/src/tools:$PATH" |
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cd "${WORKDIR}/gmxtest" |
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use single-precision && ./gmxtest.pl clean |
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#test is broken, only do simple tests |
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./gmxtest.pl -double simple || die "Double Precision test failed" |
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fi |
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} |
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|
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src_install() { |
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if use single-precision ; then |
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einfo "Installing Single Precision" |
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cd "${WORKDIR}"/"${P}"-single |
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emake DESTDIR="${D}" install || die "Installing Single Precision failed" |
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fi |
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|
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if use double-precision ; then |
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einfo "Installing Double Precision" |
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cd "${WORKDIR}"/"${P}"-double |
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emake DESTDIR="${D}" install || die "Installing Double Precision failed" |
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fi |
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|
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sed -n -e '/^GMXBIN/,/^GMXDATA/p' "${D}"/usr/bin/GMXRC.bash > "${T}/80gromacs" |
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doenvd "${T}/80gromacs" |
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rm -f "${D}"/usr/bin/GMXRC* |
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|
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dobashcompletion "${D}"/usr/bin/completion.bash ${PN} |
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if use zsh-completion ; then |
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insinto /usr/share/zsh/site-functions |
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newins "${D}"/usr/bin/completion.zsh _${PN} |
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fi |
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rm -r "${D}"/usr/bin/completion.* |
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|
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dodoc AUTHORS INSTALL README |
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if use doc; then |
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# Move html and leave examples and templates under /usr/share/gromacs. |
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mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/ |
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dodoc "${DISTDIR}"/manual-4.0.pdf |
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fi |
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} |
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|
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pkg_postinst() { |
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env-update && source /etc/profile |
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elog |
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elog "Please read and cite:" |
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elog "Gromacs 4, J. Chem. Theory Comput. 4, 435 \(2008\). " |
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elog "http://dx.doi.org/10.1021/ct700301q" |
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elog |
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bash-completion_pkg_postinst |
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elog |
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elog $(luck) |
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elog "For more Gromacs cool quotes \(gcq\) add luck to your .bashrc" |
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elog |
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} |