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authorJeffrey Gardner <je_fro@gentoo.org>2008-06-23 07:14:32 +0000
committerJeffrey Gardner <je_fro@gentoo.org>2008-06-23 07:14:32 +0000
commit4fa4a2414a10b6e73dbb7739627fc2ebf29dee51 (patch)
tree6df44a44c44d75f5d78659499aee5a41fd4a779c /sci-chemistry
parentManifest (diff)
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moved to sci overlay
svn path=/; revision=228
Diffstat (limited to 'sci-chemistry')
-rw-r--r--sci-chemistry/gromacs/Manifest2
-rw-r--r--sci-chemistry/gromacs/gromacs-3.3.3.ebuild212
2 files changed, 0 insertions, 214 deletions
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
deleted file mode 100644
index 9a7830b..0000000
--- a/sci-chemistry/gromacs/Manifest
+++ /dev/null
@@ -1,2 +0,0 @@
-DIST gromacs-3.3.3.tar.gz 8013789 RMD160 c7b495423eb07682e88bd7d5c61e0aa9156a17d1 SHA1 318802e39f3ca3e847261a3b96906266e32deba2 SHA256 b95becbe410b71fe9bc19b91dfeb98b940dbb2d66613c9e1de7f6d21fb7534fa
-EBUILD gromacs-3.3.3.ebuild 6010 RMD160 3775f4920ed42d9c6a884089a0397511fe3c581d SHA1 f0271ea149d7e8b48048af52a5f14b9a9784398e SHA256 e71423ac9176ab552466a530ab5e941a037ecf73dd055ba629e7525cc3d4f576
diff --git a/sci-chemistry/gromacs/gromacs-3.3.3.ebuild b/sci-chemistry/gromacs/gromacs-3.3.3.ebuild
deleted file mode 100644
index 4672c80..0000000
--- a/sci-chemistry/gromacs/gromacs-3.3.3.ebuild
+++ /dev/null
@@ -1,212 +0,0 @@
-# Copyright 1999-2008 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-LIBTOOLIZE="true"
-inherit autotools eutils flag-o-matic fortran multilib
-
-DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
-SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
-
-LICENSE="GPL-2"
-SLOT="0"
-KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86"
-IUSE="3dnow X altivec blas double-precision gsl lapack mpi +single-precision sse sse2 static xml"
-
-# mopac7 qm/mm is broken until we can get files from
-# http://md.chem.rug.nl/~groenhof/qmmm.html
-# or somewhere else...
-
-DEPEND=">=sci-libs/fftw-3.0.1
- app-shells/tcsh
- X? ( x11-libs/libX11
- x11-libs/libXt
- x11-libs/libXp
- x11-libs/libXext
- x11-proto/xproto
- virtual/motif )
- blas? ( virtual/blas )
- gsl? ( sci-libs/gsl )
- lapack? ( virtual/lapack )
- mpi? ( virtual/mpi )
- xml? ( dev-libs/libxml2 )"
-
-FORTRAN="g77 gfortran ifc"
-
-src_unpack() {
-
- unpack ${A}
- cd "${S}"
- # Fix typos in a couple of files.
- sed -e "s:+0f:-f:" -i share/tutor/gmxdemo/demo \
- || die "Failed to fixup demo script."
-
- # 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"
-
- 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"
-
- # Rename disco manpage to fix bug #210083.
- sed "s:disco.1:g_disco.1:" \
- -i "${S}"/man/man1/Makefile.am \
- || die "sed failed to rename disco"
-
- mv "${S}"/man/man1/disco.1 "${S}"/man/man1/g_disco.1
-
- eautoreconf
-
- cd "${WORKDIR}"
- mv "${P}" "${P}-single"
- if ( use double-precision ) ; then
- einfo "Moving sources for Multiprecision Build"
- cp -prP "${P}-single" "${P}-double"
- 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
-
- # if we don't set C[XX]FLAGS configure will set: -O3 -finline-functions
- # -funroll-all-loops
-# append-flags "-O3 -finline-functions -funroll-all-loops"
-# use x86 && append-flags "-malign-double"
-
- # 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 "${ARCH}" in
-
- x86)
- if ( use sse || use sse2 ) ; then
- myconf="${myconf} --enable-ia32-sse"
- fi
- myconf="$myconf $(use_enable 3dnow ia32-3dnow)"
-
- if ( ! use sse && ! use sse2 && ! use 3dnow ) ; then
- if ! has_version "=sys-devel/gcc-3*" ; then
- die "If you must run gromacs without sse (not recommended) gfortran will not work."
- else
- myconf="${myconf} --enable-fortran" && fortran_pkg_setup
- fi
- else
- myconf="${myconf} --disable-fortran"
- fi
- ;;
-
- amd64)
- myconf="$myconf --enable-x86-64-sse --disable-fortran"
- ;;
-
- ppc*)
- if use altivec ; then
- myconf="${myconf} --enable-ppc-altivec --disable-fortran"
- else
- if ! has_version "=sys-devel/gcc-3*" ; then
- die "If you must run gromacs without sse (not recommended) gfortran will not work."
- else
- myconf="${myconf} --enable-fortran" && fortran_pkg_setup
- fi
- fi
- ;;
-
- ia64)
- myconf="$myconf --enable-ia64-asm --disable-fortran"
- ;;
-
- alpha)
- if ! has_version "=sys-devel/gcc-3*" ; then
- die "If you must run gromacs without sse (not recommended) gfortran will not work."
- else
- myconf="$myconf --enable-fortran" && fortran_pkg_setup
- fi
- ;;
-
- 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="${myconf} --enable-fortran" && fortran_pkg_setup
- fi
- ;;
- esac
-
- # if we need external blas
- if use blas; then
- export LIBS="${LIBS} -lblas"
- myconf="${myconf} $(use_with blas external-blas)"
- fi
-
- # if we need external lapack
- if use lapack; then
- export LIBS="${LIBS} -llapack"
- myconf="${myconf} $(use_with lapack external-lapack)"
- fi
-
- myconf="--datadir=/usr/share \
- --bindir=/usr/bin \
- --libdir=/usr/$(get_libdir) \
- --with-fft=fftw3 \
- $(use_with gsl) \
- $(use_enable mpi) \
- $(use_with X x) \
- $(use_with xml) \
- $(use_enable static all-static) \
- ${myconf}"
-
- if ( use double-precision && use single-precision ); then
- einfo "Building Single Precison Gromacs"
- cd "${WORKDIR}"/"${P}"-single
- myconf="${myconf} --enable-float"
- econf ${myconf} || die "Single Precision econf failed"
- emake || die "Single Precision emake failed"
-
- einfo "Building Double Precision Gromacs"
- cd "${WORKDIR}"/"${P}"-double
- myconf="${myconf} --enable-double --program-suffix=_d"
- econf ${myconf} || die "Double Precision econf failed"
- emake || die "Double Precision emake failed"
- else
- einfo "Building Single Precison Gromacs"
- cd "${WORKDIR}"/"${P}"-single
- myconf="${myconf} $(use_enable double-precision double) \
- $(use_enable single-precision float)"
- econf ${myconf} || die "configure failed"
- emake || die "Single Precision emake failed"
- fi
-}
-
-src_install() {
- if ( use single-precision ); then
- einfo "Installing Single Precision"
- cd "${WORKDIR}"/"${P}"-single
- emake DESTDIR="${D}" install || die "Installing Single Precision failed"
- fi
-
- if ( use double-precision ) ; then
- einfo "Installing Double Precision"
- cd "${WORKDIR}"/"${P}"-double
- emake DESTDIR="${D}" install || die "Installing Double Precision failed"
- fi
-
- dodoc AUTHORS INSTALL README
- # Move html and leave examples and templates under /usr/share/gromacs.
- mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/
-}