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je_fro 08/10/06 02:08:34 |
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|
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Modified: metadata.xml |
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Added: gromacs-3.3.3.ebuild |
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Log: |
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Latest stable version, thanks to Alexey Shvetsov, closing bug #193532 |
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(Portage version: 2.2_rc11/cvs/Linux 2.6.26-gentoo-r1 x86_64) |
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|
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Revision Changes Path |
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1.6 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=1.6&view=markup |
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plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/metadata.xml?rev=1.6&content-type=text/plain |
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diff : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/metadata.xml?r1=1.5&r2=1.6 |
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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 1.5 |
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retrieving revision 1.6 |
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diff -u -r1.5 -r1.6 |
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--- metadata.xml 6 Aug 2008 15:36:54 -0000 1.5 |
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+++ metadata.xml 6 Oct 2008 02:08:34 -0000 1.6 |
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@@ -5,5 +5,6 @@ |
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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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</use> |
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</pkgmetadata> |
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|
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|
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|
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1.1 sci-chemistry/gromacs/gromacs-3.3.3.ebuild |
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|
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file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/gromacs-3.3.3.ebuild?rev=1.1&view=markup |
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plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gromacs/gromacs-3.3.3.ebuild?rev=1.1&content-type=text/plain |
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|
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Index: gromacs-3.3.3.ebuild |
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=================================================================== |
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# Copyright 1999-2008 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-3.3.3.ebuild,v 1.1 2008/10/06 02:08:34 je_fro Exp $ |
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EAPI="1" |
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LIBTOOLIZE="true" |
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inherit autotools eutils flag-o-matic 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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|
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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="3dnow X altivec blas double-precision gsl lapack mpi +single-precision sse sse2 static xml" |
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|
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# mopac7 qm/mm is broken until we can get files from |
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# http://md.chem.rug.nl/~groenhof/qmmm.html |
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# or somewhere else... |
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|
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DEPEND=">=sci-libs/fftw-3.0.1 |
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app-shells/tcsh |
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X? ( x11-libs/libX11 |
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x11-libs/libXt |
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x11-libs/libXp |
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x11-libs/libXext |
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x11-proto/xproto |
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x11-libs/openmotif ) |
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blas? ( virtual/blas ) |
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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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FORTRAN="g77 gfortran ifc" |
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|
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src_unpack() { |
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|
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unpack ${A} |
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cd "${S}" |
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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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# Rename disco manpage to fix bug #210083. |
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sed "s:disco.1:g_disco.1:" \ |
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-i "${S}"/man/man1/Makefile.am \ |
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|| die "sed failed to rename disco" |
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|
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mv "${S}"/man/man1/disco.1 "${S}"/man/man1/g_disco.1 |
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|
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eautoreconf |
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|
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cd "${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_compile() { |
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|
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# static should work but something's broken. |
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# gcc spec file may be screwed up. |
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# Static linking should try -lgcc instead of -lgcc_s. |
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# For more info: |
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# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html |
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|
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# We will compile single precision by default, and suffix double-precision with _d. |
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# Sparc is the only arch I can test on that needs to use fortran. |
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local myconf ; |
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local myconf_s ; |
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local myconf_d ; |
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|
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case "${ARCH}" in |
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|
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x86) |
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if ( use sse || use sse2 ) ; then |
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myconf="${myconf} --enable-ia32-sse" |
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fi |
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myconf="$myconf $(use_enable 3dnow ia32-3dnow)" |
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|
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if ( ! use sse && ! use sse2 && ! use 3dnow ) ; then |
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if ! has_version "=sys-devel/gcc-3*" ; then |
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die "If you must run gromacs without sse (not recommended) gfortran will not work." |
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else |
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myconf="${myconf} --enable-fortran" && fortran_pkg_setup |
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fi |
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else |
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myconf="${myconf} --disable-fortran" |
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fi |
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;; |
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|
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amd64) |
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myconf="$myconf --enable-x86-64-sse --disable-fortran" |
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;; |
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|
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ppc*) |
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if use altivec ; then |
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myconf="${myconf} --enable-ppc-altivec --disable-fortran" |
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else |
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if ! has_version "=sys-devel/gcc-3*" ; then |
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die "If you must run gromacs without sse (not recommended) gfortran will not work." |
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else |
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myconf="${myconf} --enable-fortran" && fortran_pkg_setup |
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fi |
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fi |
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;; |
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|
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ia64) |
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myconf="$myconf --enable-ia64-asm --disable-fortran" |
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;; |
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|
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alpha) |
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if ! has_version "=sys-devel/gcc-3*" ; then |
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die "If you must run gromacs without sse (not recommended) gfortran will not work." |
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else |
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myconf="$myconf --enable-fortran" && fortran_pkg_setup |
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fi |
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;; |
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|
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sparc) |
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if ! has_version "=sys-devel/gcc-3*" ; then |
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die "If you must run gromacs without sse (not recommended) gfortran will not work." |
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else |
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myconf="${myconf} --enable-fortran" && fortran_pkg_setup |
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fi |
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;; |
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esac |
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|
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# if we need external blas |
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if use blas; then |
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export LIBS="${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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--with-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 ( use double-precision && 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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myconf_s="${myconf} --enable-float --disable-double --program-suffix=''" |
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econf ${myconf_s} || die "Single Precision econf failed" |
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emake || die "Single Precision emake failed" |
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|
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einfo "Building Double Precision Gromacs" |
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cd "${WORKDIR}"/"${P}"-double |
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myconf_d="${myconf} --enable-double --disable-float --program-suffix=_d" |
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econf ${myconf_d} || die "Double Precision econf failed" |
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emake || die "Double Precision emake failed" |
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|
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elif use double-precision ; then |
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einfo "Building Double Precison Gromacs" |
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cd "${WORKDIR}"/"${P}"-double |
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myconf_d="${myconf} --enable-double --disable-float --program-suffix=''" |
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econf ${myconf_d} || die "Double Precision econf failed" |
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emake || die "Double Precision emake failed" |
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|
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elif use single-precision ; then |
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einfo "Building Single Precison Gromacs" |
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cd "${WORKDIR}"/"${P}"-single |
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myconf_s="${myconf} --enable-float --disable-double --program-suffix=''" |
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econf ${myconf_s} || die "configure failed" |
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emake || die "Single Precision emake failed" |
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fi |
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} |
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|
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src_install() { |
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if use single-precision ; then |
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einfo "Installing Single Precision" |
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cd "${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="${D}" install || die "Installing Double Precision failed" |
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fi |
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|
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dodoc AUTHORS INSTALL README |
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# Move html and leave examples and templates under /usr/share/gromacs. |
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mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/ |
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} |
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