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# Copyright 1999-2005 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-3.3.ebuild,v 1.1 2005/10/14 00:44:11 spyderous Exp $
inherit eutils
IUSE="altivec mpi xml2"
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="~x86 ~amd64 ~ppc64"
#mpi is a local USE flag now
#May become official when situation with mpich is cleared (now the only mpi implementation awailable is lam-mpi)
DEPEND="=sci-libs/fftw-2.1*
mpi? ( >=sys-cluster/lam-mpi-6.5.6 )
>=sys-devel/binutils-2.10.91.0.2
app-shells/tcsh
xml2? ( dev-libs/libxml2 )"
pkg_setup() {
# !!!Please note!!!
# for troublesome work gromacs should be compiled with the same mpi setting
# as fftw.
if use mpi; then
if ! built_with_use =sci-libs/fftw-2.1* mpi; then
die "=sci-libs/fftw-2.1* must be built with USE=mpi."
fi
fi
}
src_unpack() {
unpack ${A}
if use ppc64 && use altivec ; then
epatch ${FILESDIR}/${PN}-ppc64-altivec.patch
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
econf \
--enable-fortran \
--datadir=/usr/share/${P} \
--bindir=/usr/bin \
--libdir=/usr/lib \
$(use_with xml2 xml) \
$(use_enable mpi) \
$(use_enable altivec ppc-altivec) \
$(use_enable alpha axp-asm) || die "configure failed"
# $(use_enable static all-static) \
emake || die
}
src_install () {
make DESTDIR=${D} install || die
# Install documentation.
dodoc AUTHORS COPYING INSTALL README
#move html docs under /usr/share/doc
#and leave examples and templates under /usr/gromacs...
mv ${D}/usr/share/${P}/html ${D}/usr/share/doc/${PF}
}
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