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# Copyright 1999-2014 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 flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
DATE="2014-09-10"
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-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz
http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz
http://www.nwchem-sw.org/images/Hbar.patch.gz
http://www.nwchem-sw.org/images/Tcenxtask.patch.gz
http://www.nwchem-sw.org/images/Hnd_giaxyz_noinline.patch.gz
http://www.nwchem-sw.org/images/Parallelmpi.patch.gz
http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz
http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz
http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz
http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz"
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
IUSE="blas cuda infiniband lapack mpi doc examples int64 nwchem-tests openmp mrcc python scalapack"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
infiniband? ( mpi )
scalapack? ( !int64 )"
RDEPEND="
sys-fs/sysfsutils
blas? ( virtual/blas )
lapack? ( virtual/lapack )
scalapack? ( virtual/scalapack )
cuda? ( dev-util/nvidia-cuda-sdk )
int64? (
blas? ( virtual/blas[int64] )
lapack? ( virtual/lapack[int64] )
)
python? ( ${PYTHON_DEPS} )"
DEPEND="${RDEPEND}
app-shells/tcsh
mpi? ( virtual/mpi[fortran] )
infiniband? ( || (
sys-cluster/openmpi[fortran,openmpi_fabrics_ofed]
sys-cluster/mvapich2[fortran]
) )
doc? (
dev-texlive/texlive-latex
dev-tex/latex2html )"
LONG_S="${WORKDIR}/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
S="${WORKDIR}/${PN}"
pkg_setup() {
# fortran-2.eclass does not handle mpi wrappers
if use mpi; then
export FC="mpif90"
export F77="mpif77"
export CC="mpicc"
export CXX="mpic++"
else
tc-export FC F77 CC CXX
fi
use openmp && FORTRAN_NEED_OPENMP=1
fortran-2_pkg_setup
if use openmp; then
# based on _fortran-has-openmp() of fortran-2.eclass
local openmp=""
local fcode=ebuild-openmp-flags.f
local _fc=$(tc-getFC)
pushd "${T}"
cat <<- EOF > "${fcode}"
1 call omp_get_num_threads
2 end
EOF
for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
"${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
done
rm -f "${fcode}.*"
popd
append-flags "${openmp}"
fi
use python && python-single-r1_pkg_setup
}
src_unpack() {
unpack ${A}
mv "${LONG_S}" "${S}"
}
src_prepare() {
pushd "${S}"/src
for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15
do epatch "${WORKDIR}"/"${p}.patch"
done
cd NWints/hondo
epatch "${WORKDIR}"/Hnd_giaxyz_noinline.patch
popd
epatch "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch
use python && epatch "${FILESDIR}"/nwchem-6.5-python_makefile.patch
use doc && epatch "${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),$(tc-getFC)):g" \
-i src/config/makefile.h || die
fi
}
src_compile() {
export NWCHEM_LONG_PATHS=Y
export USE_SUBGROUPS=yes
if use mpi ; then
export MSG_COMMS=MPI
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC="${EPREFIX}"/usr
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/$(get_libdir)
export LIBMPI="$(mpif90 -showme:link)"
if use infiniband; then
export ARMCI_NETWORK=OPENIB
else
export ARMCI_NETWORK=MPI-TS
fi
else
unset USE_MPI
unset USE_MPIF
unset USE_MPIF4
export MSG_COMMS=TCGMSG
export ARMCI_NETWORK=SOCKETS
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
use mrcc && export MRCC_THEORY="TRUE"
export CCSDTQ="TRUE"
export CCSDTLR="TRUE"
unset BLASOPT
use blas && BLASOPT="$(pkg-config --libs blas)"
use lapack && BLASOPT+="$(pkg-config --libs lapack)"
use scalapack && BLASOPT+="$(pkg-config --libs scalapack)"
export BLASOPT
if use int64; then
BLAS_SIZE=8
LAPACK_SIZE=8
SCALAPACK_SIZE=8
else
BLAS_SIZE=4
LAPACK_SIZE=4
SCALAPACK_SIZE=4
fi
if use cuda; then
export TCE_CUDA=Y
export CUDA_PATH=/opt/cuda
export CUDA=${CUDA_PATH}/bin/nvcc
export CUDA_FLAGS="-arch=compute_20 -code=sm_20,compute_20"
export CUDA_INCLUDE="-I${CUDA_PATH}/include"
export CUDA_LIBS="-L${CUDA_PATH}/$(get_libdir) -lcublas -lcufft -lcudart -lcuda"
fi
export LARGE_FILES="TRUE"
cd src
emake \
DIAG=PAR \
FC=$(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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