nwchem-6.0-r4.ebuild

nwchem-6.0-r4.ebuild (text/plain), 3.44 KB, created by gentooer on 2012-01-26 12:50:52 UTC

# Copyright 1999-2011 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $

EAPI=4
inherit eutils
DESCRIPTION="NWChem: Delivering High-Performance Computational Chemistry to
Science"
HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"
SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV}.tar.gz"
LICENSE="ECL 2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
IUSE="mpi doc python"

RDEPEND="
python? ( dev-lang/python )
sys-fs/sysfsutils
"

DEPEND="${RDEPEND}
virtual/fortran
>=sys-devel/make-3.71
mpi? ( || ( <=sys-cluster/mpich2-1.4_rc2-r1[fortran]
>=sys-cluster/mpich2-1.4.1_p1[fortran,fortran90] ) )
"


src_unpack() {

	unpack ${A}
	cd "${S}"
	epatch "${FILESDIR}"/nwchem-${PV}-makefile.patch
	epatch "${FILESDIR}"/nwchem-${PV}-nwchemrc.patch
	epatch "${FILESDIR}"/nwchem-${PV}-adjust-dir-length.patch
	if use doc ; then
		epatch "${FILESDIR}"/nwchem-${PV}-nonstopdoc.patch
	fi
	if use python ; then
		epatch "${FILESDIR}"/nwchem-${PV}-python_makefile.patch
	fi

}

src_compile() {

	PROOF_MPICH2=$(emerge -s mpich2|grep installed|awk '{ print $4 }'|awk -F_ '{ print $1 }'|awk -F. '{ print $2 }')
	export USE_SUBGROUPS=yes
	if use mpi ; then
		export MSG_COMMS=MPI
		export USE_MPI=yes
		export MPI_LOC=/usr
		export MPI_INCLUDE=$MPI_LOC/include
		export MPI_LIB=$MPI_LOC/lib
		if [ "$PROOF_MPICH2" = "2" ]; then 
			export LIBMPI="-lfmpich -lmpich -lpthread"        # MPICH2 1.2
		elif [ "$PROOF_MPICH2" = "3" ] || [ "$PROOF_MPICH2" = "4" ]; then 
			export LIBMPI="-lmpichf90 -lmpich -lmpl -lpthread" # MPICH2 1.3 or 1.4
		else
			die "Unknown MPICH version"
		fi
	fi
	if [ "$ARCH" = "amd64" ]; then
		export NWCHEM_TARGET=LINUX64
	elif [ "$ARCH" = "ia64" ]; then
		export NWCHEM_TARGET=LINUX64
	elif [ "$ARCH" = "x86" ]; then
		export NWCHEM_TARGET=LINUX
	elif [ "$ARCH" = "ppc" ]; then
		export NWCHEM_TARGET=LINUX
	else
		die "Unknown architecture"
	fi
	if use python ; then
		if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
			export USE_PYTHON64=yes
		fi
		export PYTHONHOME=/usr
		export PYTHONVERSION=$(eselect python show|awk -Fpython '{ print $2 }')
		export PYTHONPATH=./:${S}/contrib/python/
		export NWCHEM_MODULES="all python"
	else
		export NWCHEM_MODULES="all"
	fi
	export NWCHEM_EXECUTABLE=${S}/bin/LINUX64/nwchem
	export NWCHEM_TOP=${S}
	export FC=gfortran
	export CC=gcc

	cd "${S}/src"
	emake DIAG=PAR FC=${FC} CC=${CC}|| die "Compilation failed"

	if use doc ; then
		cd "${S}/doc"
		emake || die "Compilation of ducomentation failed"
	fi

}

src_install() {

	dobin ${S}/bin/${NWCHEM_TARGET}/nwchem || die "Failed to install binary"

	dodir /usr/share/NWchem/data || die "Failed to create data directory"
	insinto /usr/share/NWchem/data 
	doins -r ${S}/src/basis/libraries/* || die "Failed to install basis library"
	doins -r ${S}/src/data/* || die "Failed to install data"
	doins -r ${S}/src/nwpw/libraryps/* || die "Failed to install data"

	insinto /etc
	doins ${S}/nwchemrc

	if use doc ; then
		dodir /usr/share/doc/NWchem/ || die "Failed to create doc directory"
		insinto /usr/share/doc/NWchem/
		doins ${S}/doc/user/user.001.ps || die "Failed to install documentation"
		doins ${S}/doc/user/user.002.ps || die "Failed to install documentation"
		doins ${S}/doc/user/user.003.ps || die "Failed to install documentation"
	fi

}

pkg_postinst() {

	elog
	elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
	elog "or copy it in order to tell NWChem the right position of the"
	elog "basis library and other necessary data."
	elog

}