+AUX gromacs-alpha-axp_asm.patch 613 RMD160 56a617d34b9aa96f71cb84124271107d56557773 SHA1 96518a8fa20c0d597b5cb26b843f28f26d998942 SHA256 d6ae7d258e975a0c12a8b09bef11874eb0e25d4708f299b3e265c97ada69afee
+MD5 aa14e5e53e2eb5409072fd53896b4578 files/gromacs-alpha-axp_asm.patch 613
+RMD160 56a617d34b9aa96f71cb84124271107d56557773 files/gromacs-alpha-axp_asm.patch 613
+SHA256 d6ae7d258e975a0c12a8b09bef11874eb0e25d4708f299b3e265c97ada69afee files/gromacs-alpha-axp_asm.patch 613
AUX gromacs-ppc64-altivec.patch 571 RMD160 e6bdccd29a29fb9ee85f0ca4a15f2ea229b6f52a SHA1 fe059c262d4fdbc9b918769dc88dd8a2ed177b6b SHA256 1e60a3a12cfd706af1860ca2ff36074291540f8ffa3616636eb612037f0611c3
MD5 46d715de402fc04d726086455ba7f074 files/gromacs-ppc64-altivec.patch 571
RMD160 e6bdccd29a29fb9ee85f0ca4a15f2ea229b6f52a files/gromacs-ppc64-altivec.patch 571
MD5 5af09df5d0c864672c46c64a841c0177 gromacs-3.2.1.ebuild 1897
RMD160 1abe85e471969fcde5ee6a714b76d820418178f0 gromacs-3.2.1.ebuild 1897
SHA256 7785a56bace8bbef4bdec432128c9d88d2427b667645790ea78df90929074c20 gromacs-3.2.1.ebuild 1897
+EBUILD gromacs-3.3.1-r1.ebuild 5666 RMD160 60f483c934e90edd6816eeca8040b42735051261 SHA1 e79f9ab0d9cb9698520bff0a0dbfda13781ee1a5 SHA256 0e2b506523cd3ce562d8b9f48c09e860361c766f7d6ab7e6469220d7abee9afa
+MD5 7b82165b82e235365bfad859e7587f24 gromacs-3.3.1-r1.ebuild 5666
+RMD160 60f483c934e90edd6816eeca8040b42735051261 gromacs-3.3.1-r1.ebuild 5666
+SHA256 0e2b506523cd3ce562d8b9f48c09e860361c766f7d6ab7e6469220d7abee9afa gromacs-3.3.1-r1.ebuild 5666
EBUILD gromacs-3.3.1.ebuild 2163 RMD160 b7748b8989987d6acb0562e744702e38f79acd47 SHA1 fa5febc72867f35d1cc9714f558a9a2c9ed36353 SHA256 cabc59520dd654c54b45aa9175785e57d8826d15f93868efeadd9a895a940306
MD5 a4e8a17060ded547ec8d8288bbbc3594 gromacs-3.3.1.ebuild 2163
RMD160 b7748b8989987d6acb0562e744702e38f79acd47 gromacs-3.3.1.ebuild 2163
MD5 d963556dde12c545dc60726f29fd3128 gromacs-3.3.ebuild 1956
RMD160 3ff47faef23a3860b42d2fec7c2fa0f845ccab2a gromacs-3.3.ebuild 1956
SHA256 4c51f3241c5d14d8aec8037c2f07f6a17ccbbb4189684c9f67a3a55d7fe02eeb gromacs-3.3.ebuild 1956
-MISC ChangeLog 4709 RMD160 9ccbf0f0c494e82ca29b1b2738913c68d203e75b SHA1 82f63e9e7a761a94ad71ecd275f6b1e69a831088 SHA256 30ce38267b8644840c9be09c9028dbb632485fe75401a3a3cfc7bbb65c856471
-MD5 9878fd5af146ed6df4f57f2083121722 ChangeLog 4709
-RMD160 9ccbf0f0c494e82ca29b1b2738913c68d203e75b ChangeLog 4709
-SHA256 30ce38267b8644840c9be09c9028dbb632485fe75401a3a3cfc7bbb65c856471 ChangeLog 4709
+MISC ChangeLog 4864 RMD160 3f8ceb3b003b754b8ce2f031aaf92bba4862ba9a SHA1 2c85f2e337eb68d6e69acc45b04c1856c016cf16 SHA256 20041854c6c83d454f26adf5e63be3c519dec8761badc95ad83b5b8c5d667f3b
+MD5 58c2607d5c53200fa27534e66d204187 ChangeLog 4864
+RMD160 3f8ceb3b003b754b8ce2f031aaf92bba4862ba9a ChangeLog 4864
+SHA256 20041854c6c83d454f26adf5e63be3c519dec8761badc95ad83b5b8c5d667f3b ChangeLog 4864
MISC metadata.xml 166 RMD160 4452298fd03e7c9395d1182bfe69d60a14144af6 SHA1 cb0b513473c0348f4f6f6cd9a132e4884155fddb SHA256 84c92b49702daf95eace8d2765215cbd8650da4ef776f9f700b5ce3785dec852
MD5 43628e9f5743b5c3b018a82669a76bc7 metadata.xml 166
RMD160 4452298fd03e7c9395d1182bfe69d60a14144af6 metadata.xml 166
MD5 0ad487900dfecda21c7258f45d995525 files/digest-gromacs-3.3.1 244
RMD160 427f90b98362a786e7d5fca69d9069742b943ebf files/digest-gromacs-3.3.1 244
SHA256 2eaa348fdc15b37c1fb15fb5394f6a26578c22bfd21ea4e719ba6308bbab40fc files/digest-gromacs-3.3.1 244
+MD5 0ad487900dfecda21c7258f45d995525 files/digest-gromacs-3.3.1-r1 244
+RMD160 427f90b98362a786e7d5fca69d9069742b943ebf files/digest-gromacs-3.3.1-r1 244
+SHA256 2eaa348fdc15b37c1fb15fb5394f6a26578c22bfd21ea4e719ba6308bbab40fc files/digest-gromacs-3.3.1-r1 244
--- /dev/null
+# Copyright 1999-2006 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-3.3.1-r1.ebuild,v 1.1 2006/12/20 04:44:52 je_fro Exp $
+
+inherit eutils fortran multilib
+
+IUSE="3dnow X altivec double-precision mpi sse sse2"
+
+# mopac7 qm/mm is broken until we can get files from
+# http://md.chem.rug.nl/~groenhof/qmmm.html
+# or somewhere else...
+
+DESCRIPTION="The ultimate molecular dynamics simulation package"
+SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
+HOMEPAGE="http://www.gromacs.org/"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86"
+
+DEPEND=">=sci-libs/fftw-3.0.1
+ mpi? ( virtual/mpi )
+ >=sys-devel/binutils-2.12*
+ app-shells/tcsh
+ X? ( x11-libs/libX11
+ x11-libs/libXt
+ x11-libs/libXp
+ x11-libs/libXext
+ x11-proto/xproto
+ virtual/motif )"
+
+# mopac7? ( sci-chemistry/mopac7 )
+
+src_unpack() {
+
+ unpack ${A}
+ if use ppc64 && use altivec ; then
+ epatch "${FILESDIR}"/${PN}-ppc64-altivec.patch
+ fi
+
+ if use alpha ; then
+ epatch ${FILESDIR}/${PN}-alpha-axp_asm.patch
+ fi
+
+ cd "${S}"
+
+# Fix a typo in a couple of files.
+ sed -e "s:_nb_kerne010_x86_64_sse2:_nb_kernel010_x86_64_sse2:" \
+ -i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.intel_syntax.s \
+ -i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.s \
+ || die "Failed to fix sse2 typo."
+
+# Fix a sandbox violation that occurs when re-emerging with mpi.
+ sed "/libdir=\"\$(libdir)\"/ a\ temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \
+ -i src/tools/Makefile.am \
+ || die "sed tools/Makefile.am failed"
+
+ sed -e "s:\$\$libdir:\$temp_libdir:" \
+ -i src/tools/Makefile.am \
+ || die "sed tools/Makefile.am failed"
+
+ cd "${WORKDIR}" && mv ${P} ${P}-single ;
+
+ use double-precision && cp -prP ${P}-single ${P}-double ;
+
+ if use mpi ; then
+ cp -prP ${P}-single ${P}-single-mpi
+ use double-precision && cp -prP ${P}-double ${P}-double-mpi
+ fi
+}
+
+src_compile() {
+ # static should work but something's broken.
+ # gcc spec file may be screwed up.
+ # Static linking should try -lgcc instead of -lgcc_s.
+ # For more info:
+ # http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
+
+# We will compile single precision by default, and suffix double-precision with _d.
+# Sparc is the only arch I can test on that needs to use fortran.
+local myconf ;
+
+case "${ARCH}" in
+
+ x86)
+ myconf="$myconf $(use_enable sse ia32-sse)"
+ myconf="$myconf $(use_enable sse2 ia32-sse)"
+ myconf="$myconf $(use_enable 3dnow ia32-3dnow)"
+
+# If you don't enable at least one of the above, you must use g77, not gfortran.
+ if ! use sse && ! use sse2 && ! use 3dnow ; then
+
+ if ! has_version "=sys-devel/gcc-3*" ; then
+ die "If you must run gromacs without sse (not recommended) gfortran will not work."
+ else myconf="$myconf --enable-fortran" && fortran_pkg_setup
+
+ fi
+ fi
+ ;;
+
+ amd64)
+ myconf="$myconf --enable-x86-64-sse"
+ ;;
+
+ ppc)
+ if use altivec ; then
+ myconf="$myconf --enable-ppc-altivec --disable-fortran"
+ else
+ if ! has_version "=sys-devel/gcc-3*" ; then
+
+ die "If you must run gromacs without sse (not recommended) gfortran will not work."
+ fi
+ myconf="$myconf --enable-fortran" && fortran_pkg_setup
+ fi
+ ;;
+
+ ppc64)
+ if use altivec ; then
+ myconf="$myconf --enable-ppc-altivec --disable-fortran"
+ else
+ if ! has_version "=sys-devel/gcc-3*" ; then
+ die "If you must run gromacs without sse (not recommended) gfortran will not work."
+ fi
+ myconf="$myconf --enable-fortran" && fortran_pkg_setup
+ fi
+ ;;
+
+ sparc)
+ if ! has_version "=sys-devel/gcc-3*" ; then
+
+ die "If you must run gromacs without sse (not recommended) gfortran will not work."
+ else
+ myconf="$myconf --enable-fortran" && fortran_pkg_setup
+ fi
+ ;;
+
+ ia64)
+ myconf="$myconf --enable-ia64-asm"
+ ;;
+
+ alpha)
+ myconf="$myconf --enable-axp-asm"
+ ;;
+
+esac
+
+myconf="--enable-shared \
+ --datadir=/usr/share \
+ --bindir=/usr/bin \
+ --libdir=/usr/$(get_libdir) \
+ --with-fft=fftw3 \
+ $(use_with X x) \
+ ${myconf}"
+
+# $(use_with mopac7 qmmm-mopac) \
+
+cd "${WORKDIR}"/${P}-single
+ econf ${myconf} --enable-float || die "configure single-precision failed"
+
+ emake || die "emake single failed"
+
+ if use mpi ; then
+ cd "${WORKDIR}"/${P}-single-mpi
+ econf ${myconf} --enable-float --enable-mpi --program-suffix=_mpi \
+ || die "failed to configure single-mpi mdrun"
+ emake mdrun || die "failed to make single-precision mpi mdrun" ;
+ fi
+
+ if use double-precision ; then
+ cd "${WORKDIR}"/${P}-double
+
+ econf ${myconf} --enable-double --program-suffix=_d \
+ || die "configure double-precision failed"
+
+ emake || die "emake double failed"
+
+ if use mpi ; then
+ cd "${WORKDIR}"/${P}-double-mpi
+ econf ${myconf} --enable-double --enable-mpi --program-suffix=_mpi_d \
+ || die "failed to configure double-mpi mdrun" ;
+
+ emake mdrun \
+ || die "failed to make double-precision mpi mdrun" ;
+ fi
+ fi
+
+}
+
+src_install () {
+ cd ${WORKDIR}/${P}-single ;
+ emake DESTDIR=${D} install || die "installing single failed"
+
+ if use mpi ; then
+ cd "${WORKDIR}"/${P}-single-mpi
+ emake DESTDIR=${D} install-mdrun \
+ || die "installing mdrun_mpi failed"
+ fi
+
+ if use double-precision ; then
+ cd ${WORKDIR}/${P}-double && emake DESTDIR=${D} install \
+ || die "installing double failed"
+
+ if use mpi ; then
+ cd "${WORKDIR}"/${P}-double-mpi
+ emake DESTDIR=${D} install-mdrun \
+ || die "installing mdrun_mpi_d failed"
+ fi
+
+ fi
+
+ dodoc AUTHORS INSTALL README
+
+ # Move html and leave examples and templates under /usr/share/gromacs.
+ mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/
+}
projects / gentoo.git / commitdiff