gromacs-3.3.1.ebuild

gromacs-3.3.1.ebuild (text/plain), 3.07 KB, created by Rene Meier on 2006-04-09 04:11:05 UTC

# 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 3dnow sse double-precision"

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 ~ia64"

#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
	mpi? ( sys-cluster/lam-mpi )
	>=sys-devel/binutils-2.12
	app-shells/tcsh"

src_unpack() {
	unpack ${A} || die "unpack failed"
	cd ${WORKDIR}
	mv ${P} ${P}-single
	if use double-precision; then
		cp -pPR ${P}-single ${P}-double
	fi
	if use mpi; then
		cp -pPR ${P}-single ${P}-mpi-single
		if use double-precision; then
			cp -pPR ${P}-single ${P}-mpi-double
		fi
	fi
}

src_compile() {
	local flag
	flag=`usev x86 amd64 ppc64 ia64`
	local myconf="--libdir=/usr/lib"
	case "${flag}" in
	x86)
		if use 3dnow; then
			myconf="${myconf} --enable-ia32-3dnow"
		fi
		if use sse; then
			myconf="${myconf} --enable-ia32-sse"
		fi
		;;
	amd64)
		if use sse; then
			myconf="${myconf} --enable-x86-64-sse"
		fi
		;;
	ppc64)
		if use altivec; then
			myconf="${myconf} --enable-ppc-altivec"
		fi
		;;
	ia64)
		myconf="${myconf} --enable-ia64-asm"
		;;
	*)
		myconf="${myconf} --enable-fortran"
		;;
	esac

	#build single precision package
	cd ${WORKDIR}/${P}-single
	econf ${myconf} || die "configure failed"
	emake || die
	#build double precision package
	#defaults to suffix _d
	if use double-precision; then
		cd ${WORKDIR}/${P}-double
		econf ${myconf} \
			--enable-double || die "configure failed"
		emake || die
	fi
	#build optional mpi support for mdrun
	#binary will be mdrun_mpi
	if use mpi; then
		cd ${WORKDIR}/${P}-mpi-single
		econf ${myconf} \
			--enable-mpi \
			--program-suffix=_mpi || die "configure failed"
		make mdrun || die
		#build optional mpi support for double precision package
		#binary will be mdrun_mpi_d
		if use double-precision; then
			cd ${WORKDIR}/${P}-mpi-double
			econf ${myconf} \
				--enable-mpi \
				--enable-double \
				--program-suffix=_mpi_d || die "configure failed"
			make mdrun || die
		fi
	fi
}

src_install () {
	cd ${WORKDIR}/${P}-single
	make DESTDIR=${D} install || die
	# Install documentation.
	dodoc AUTHORS COPYING INSTALL README
	#move html docs under /usr/share/doc
	mv ${D}/usr/share/gromacs/html ${D}/usr/share/doc/${PF}/
	if use double-precision; then
	    cd ${WORKDIR}/${P}-double
		make DESTDIR=${D} install || die
	fi
	if use mpi; then
		cd ${WORKDIR}/${P}-mpi-single
		make DESTDIR=${D} install-mdrun || die
		if use double-precision; then
			cd ${WORKDIR}/${P}-double
			make DESTDIR=${D} install-mdrun || die
		fi
	fi
}

pkg_postinst() {
	if use mpi; then
		einfo "For parallel runs use mdrun_mpi."
	fi

	if use double-precision; then
		einfo "For double precision use suffix _d for executables."
	fi
}