Changed the versioning of sci-chemistry/nwchem to use the package patchlevel versus the ebuild revision properly. Compilation without MPI support tested and corrected. Options added to compile with OpenMP, to compile the MRCC module, and to build against system BLAS.

Package-Manager: portage-2.2.11-r1

1 files changed, 207 insertions, 0 deletions

diff --git a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
new file mode 100644
index 000000000..b42b7133e
--- /dev/null
+++ b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
@@ -0,0 +1,207 @@
+# 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="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-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz"
+
+LICENSE="ECL-2.0"
+SLOT="0"
+KEYWORDS="~x86 ~amd64"
+IUSE="blas mpi doc examples nwchem-tests openmp mrcc 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="${WORKDIR}/${PN}-${PV%_p*}.revision${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}" "${S}"
+}
+
+src_prepare() {
+	epatch \
+		"${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),$(tc-getFC)):g" \
+			-i src/config/makefile.h || die
+	fi
+}
+
+src_compile() {
+	export USE_SUBGROUPS=yes
+	if use mpi ; then
+		export MSG_COMMS=MPI
+		export USE_MPI=y
+		export USE_MPIF=y
+		export MPI_LOC="${EPREFIX}"/usr
+		export MPI_INCLUDE=$MPI_LOC/include
+		export MPI_LIB=$MPI_LOC/$(get_libdir)
+		export LIBMPI="$(mpif90 -showme:link)"
+	else
+		unset USE_MPI
+		unset USE_MPIF
+		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"	
+	if use blas; then
+		export HAS_BLAS=yes
+		export BLASOPT="$(pkg-config --libs blas)"
+	else
+		unset HAS_BLAS
+		unset BLASOPT
+	fi
+	export LARGE_FILES="TRUE"
+
+	cd src
+	emake \
+		DIAG=PAR \
+		FC=$(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
+}