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# Copyright 1999-2009 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-4.0.ebuild,v 1.2 2009/01/22 04:14:36 je_fro Exp $
EAPI="1"
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
x11-libs/openmotif )
blas? ( virtual/blas )
gsl? ( sci-libs/gsl )
lapack? ( virtual/lapack )
mpi? ( virtual/mpi )
xml? ( dev-libs/libxml2 )"
RDEPEND="${DEPEND}"
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"
eautoreconf
cd "${WORKDIR}"
mv "${P}" "${P}-single"
if ( use double-precision ) ; then
einfo "Moving sources for Multiprecision Build"
cp -prP "${P}-single" "${P}-double"
fi
}
src_compile() {
# static should work but something's broken.
# gcc spec file may be screwed up.
# Static linking should try -lgcc instead of -lgcc_s.
# For more info:
# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
# We will compile single precision by default, and suffix double-precision with _d.
# Sparc is the only arch I can test on that needs to use fortran.
local myconf ;
local myconf_s ;
local myconf_d ;
case "${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}"/"${P}"-single
myconf_s="${myconf} --enable-float --disable-double --program-suffix=''"
econf ${myconf_s} || die "Single Precision econf failed"
emake || die "Single Precision emake failed"
einfo "Building Double Precision Gromacs"
cd "${WORKDIR}"/"${P}"-double
myconf_d="${myconf} --enable-double --disable-float --program-suffix=_d"
econf ${myconf_d} || die "Double Precision econf failed"
emake || die "Double Precision emake failed"
elif use double-precision ; then
einfo "Building Double Precison Gromacs"
cd "${WORKDIR}"/"${P}"-double
myconf_d="${myconf} --enable-double --disable-float --program-suffix=''"
econf ${myconf_d} || die "Double Precision econf failed"
emake || die "Double Precision emake failed"
elif use single-precision ; then
einfo "Building Single Precison Gromacs"
cd "${WORKDIR}"/"${P}"-single
myconf_s="${myconf} --enable-float --disable-double --program-suffix=''"
econf ${myconf_s} || die "configure failed"
emake || die "Single Precision emake failed"
fi
}
src_install() {
if use single-precision ; then
einfo "Installing Single Precision"
cd "${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}"/
}
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