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# Copyright 1999-2013 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
EAPI=5
PYTHON_COMPAT=( python{2_6,2_7} )
inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs
DATE="2013-10-17"
DESCRIPTION="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-${PV}.revision${PR#r}-src.${DATE}.tar.gz"
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
IUSE="mpi doc examples nwchem-tests python"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
RDEPEND="
sys-fs/sysfsutils
python? ( ${PYTHON_DEPS} )"
DEPEND="${RDEPEND}
app-shells/tcsh
mpi? ( virtual/mpi[fortran] )
doc? (
dev-texlive/texlive-latex
dev-tex/latex2html )"
LONG_S="${WORKDIR}/${P}.revision${PR#r}-src.${DATE}"
S="${WORKDIR}/${PN}"
pkg_setup() {
fortran-2_pkg_setup
use python && python-single-r1_pkg_setup
}
src_unpack() {
unpack "${A}"
mv "${LONG_S}" "${S}"
}
src_prepare() {
epatch \
"${FILESDIR}"/nwchem-6.1.1-makefile.patch \
"${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch \
"${FILESDIR}"/nwchem-6.1.1-adjust-dir-length.patch
use python && epatch "${FILESDIR}"/nwchem-6.1.1-python_makefile.patch
use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
sed \
-e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
-i src/basis/MakeFile src/basis/GNUmakefile || die
sed \
-e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
-i src/nwpw/libraryps/GNUmakefile || die
sed \
-e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
-i src/GNUmakefile src/MakeFile || die
if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then
sed \
-e "s:ifneq (\$(FC),gfortran):ifneq (\$(FC),$(tc-getFC)):g" \
-e "s:ifeq (\$(FC),gfortran):ifeq (\$(FC),$(tc-getFC)):g" \
-i src/config/makefile.h || die
fi
}
src_compile() {
export USE_SUBGROUPS=yes
if use mpi ; then
export MSG_COMMS=MPI
export USE_MPI=yes
export MPI_LOC=/usr
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/$(get_libdir)
export LIBMPI="$(mpif90 -showme:link)"
fi
if [ "$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 --python2 |awk -Fpython '{ print $2 }')
export PYTHONPATH="./:${S}/contrib/python/"
export NWCHEM_MODULES="all python"
else
export NWCHEM_MODULES="all"
fi
cd src
emake \
DIAG=PAR \
FC=$(tc-getFC) \
CC=$(tc-getCC) \
CXX=$(tc-getCXX) \
NWCHEM_TOP="${S}" \
NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
if use doc; then
cd "${S}"/doc
export VARTEXFONTS="${T}/fonts"
emake \
DIAG=PAR \
NWCHEM_TOP="${S}" \
pdf html
fi
}
src_install() {
dobin bin/${NWCHEM_TARGET}/nwchem
insinto /usr/share/NWChem/basis/
doins -r src/basis/libraries src/data
insinto /usr/share/NWChem/nwpw
doins -r src/nwpw/libraryps
insinto /etc
doins nwchemrc
use examples && \
insinto /usr/share/NWChem/ && \
doins -r examples
use nwchem-tests && \
insinto /usr/share/NWChem && \
doins -r QA/tests
use doc && \
insinto /usr/share/doc/"${P}" && \
doins -r doc/nwahtml && \
doins -r web
}
pkg_postinst() {
echo
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."
echo
}
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