1 files changed, 0 insertions, 278 deletions
diff --git a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
deleted file mode 100644
index fc2f110e9..000000000
--- a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
+++ /dev/null
@@ -1,278 +0,0 @@
-# Copyright 1999-2017 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_7 )
-
-inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
-
-DATE="2015-10-20"
-
-DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
-HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"
-PATCH_REPO="http://www.nwchem-sw.org/images"
-PATCH_LIST="Tddft_mxvec20 Tools_lib64 Config_libs66 Cosmo_meminit Sym_abelian
-Xccvs98 Dplot_tolrho Driver_smalleig Ga_argv Raman_displ Ga_defs Zgesvd Cosmo_dftprint"
-SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.bz2
-	$(for p in ${PATCH_LIST[@]}; do echo ${PATCH_REPO}/${p}.patch.gz; done)"
-
-LICENSE="ECL-2.0"
-SLOT="0"
-KEYWORDS="~amd64 ~x86"
-IUSE="blas cuda doc examples infiniband int64 lapack mrcc nwchem-tests openmp python scalapack"
-
-REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
-	scalapack? ( !int64 )
-	lapack? ( blas )
-	scalapack? ( blas )"
-
-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}
-	virtual/pkgconfig
-	app-shells/tcsh
-	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}-${PV%_p*}"
-
-pkg_setup() {
-	# fortran-2.eclass does not handle mpi wrappers
-	export FC="mpif90"
-	export F77="mpif77"
-	export CC="mpicc"
-	export CXX="mpic++"
-
-	use openmp && FORTRAN_NEED_OPENMP=1
-
-	fortran-2_pkg_setup
-
-	if use openmp; then
-		# based on _fortran-has-openmp() of fortran-2.eclass
-		local openmp=""
-		local fcode=ebuild-openmp-flags.f
-		local _fc=$(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 "${fcode}.*"
-		popd
-
-		export FC="${FC} ${openmp}"
-		export F77="${F77} ${openmp}"
-		export CC="${CC} ${openmp}"
-		export CXX="${CXX} ${openmp}"
-	fi
-
-	use python && python-single-r1_pkg_setup
-}
-
-src_unpack() {
-	unpack ${A}
-	mv "${LONG_S}" "${S}"
-}
-
-src_prepare() {
-	for p in ${PATCH_LIST[@]}
-		do epatch "${WORKDIR}"/"${p}.patch"
-	done
-	epatch "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch
-	epatch "${FILESDIR}"/nwchem-6.5-icosahedron_zcoord.patch
-	epatch "${FILESDIR}"/nwchem-6.6-unique_tags.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),$(tc-getFC)):g" \
-			-i src/config/makefile.h || die
-	fi
-}
-
-src_compile() {
-	export NWCHEM_LONG_PATHS=Y
-	use openmp && export USE_OPENMP=1
-	export USE_MPI=y
-	export USE_MPIF=y
-	export USE_MPIF4=y
-	export MPI_LOC="${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
-		export MSG_COMMS=MPI
-		export IB_INCLUDE="-I${MPI_INCLUDE}"
-		export IB_LIB="-L${MPI_LIB}"
-	else
-		unset ARMCI_NETWORK
-	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_METHODS="TRUE" # Multi Reference Coupled Clusters
-	export CCSDTQ="TRUE"                   # Coupled Clusters Singlets + Dublets + Triplets + Quadruplets
-	export CCSDTLR="TRUE"                  # CCSDT (and CCSDTQ?) Linear Response
-	export EACCSD="TRUE"                   # Electron Affinities at the CCSD level
-	export IPCCSD="TRUE"                   # Ionisation Potentials at the CCSD level
-	unset BLASOPT
-	local blaspkg="blas"
-	local lapackpkg="lapack"
-	if use int64; then
-		blaspkg="blas-int64"
-		lapackpkg="lapack-int64"
-	fi
-	use blas && export BLASOPT="$($(tc-getPKG_CONFIG) --libs ${blaspkg})"
-	use lapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs ${lapackpkg})"
-	use scalapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs scalapack)"
-	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 -lstdc++"
-	fi
-	export LARGE_FILES="TRUE"
-
-	cd src
-	if use blas && [ "$NWCHEM_TARGET" = "LINUX64" ]; then
-		if use int64; then
-			export BLAS_SIZE=8
-			export LAPACK_SIZE=8
-			export SCALAPACK_SIZE=8
-		else
-			emake \
-				DIAG=PAR \
-				FC="$(tc-getFC)" \
-				CC="$(tc-getCC)" \
-				CXX="$(tc-getCXX)" \
-				NWCHEM_TOP="${S}" \
-				clean
-			emake \
-				DIAG=PAR \
-				FC="$(tc-getFC)" \
-				CC="$(tc-getCC)" \
-				CXX="$(tc-getCXX)" \
-				NWCHEM_TOP="${S}" \
-				64_to_32
-			export BLAS_SIZE=4
-			export LAPACK_SIZE=4
-			export SCALAPACK_SIZE=4
-			export USE_64TO32=y
-		fi
-	fi
-	emake \
-		DIAG=PAR \
-		FC="$(tc-getFC)" \
-		CC="$(tc-getCC)" \
-		CXX="$(tc-getCXX)" \
-		NWCHEM_TOP="${S}" \
-		NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \
-		nwchem_config
-	emake \
-		DIAG=PAR \
-		FC="$(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
-}