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, 0 insertions, 150 deletions

diff --git a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild b/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
deleted file mode 100644
index e7b75f215..000000000
--- a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
+++ /dev/null
@@ -1,150 +0,0 @@
-# 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 fortran-2 multilib python-single-r1 toolchain-funcs
-
-DATE="2013-05-28"
-
-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 )"
-
-S="${WORKDIR}/${P}-src.${DATE}"
-
-pkg_setup() {
-	fortran-2_pkg_setup
-	use python && python-single-r1_pkg_setup
-}
-
-src_prepare() {
-	epatch \
-		"${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 "${S}"/doc
-		emake \
-			DIAG=PAR \
-			NWCHEM_TOP="${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
-}