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Gentoo's Bugzilla – Attachment 299923 Details for
Bug 393139
[science overlay] sci-chemistry/nwchem - Delivering High-Performance Computational Chemistry to Science
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nwchem-6.0-r3.ebuild
nwchem-6.0-r3.ebuild (text/plain), 3.39 KB, created by
gentooer
on 2012-01-26 08:37:23 UTC
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Description:
nwchem-6.0-r3.ebuild
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Creator:
gentooer
Created:
2012-01-26 08:37:23 UTC
Size:
3.39 KB
patch
obsolete
># Copyright 1999-2011 Gentoo Foundation ># Distributed under the terms of the GNU General Public License v2 ># $Header: $ > >EAPI=4 >inherit eutils >DESCRIPTION="NWChem: 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-${PV}.tar.gz" >LICENSE="ECL 2.0" >SLOT="0" >KEYWORDS="~x86 ~amd64" >IUSE="mpi doc python" > >RDEPEND=" >python? ( dev-lang/python ) >sys-fs/sysfsutils >" > >DEPEND="${RDEPEND} >virtual/fortran >>=sys-devel/make-3.71 >mpi? ( sys-cluster/mpich2[fortran,fortran90] ) >" > > >src_unpack() { > > unpack ${A} > cd "${S}" > epatch "${FILESDIR}"/nwchem-${PV}-makefile.patch > epatch "${FILESDIR}"/nwchem-${PV}-nwchemrc.patch > epatch "${FILESDIR}"/nwchem-${PV}-adjust-dir-length.patch > if use doc ; then > epatch "${FILESDIR}"/nwchem-${PV}-nonstopdoc.patch > fi > if use python ; then > epatch "${FILESDIR}"/nwchem-${PV}-python_makefile.patch > fi > >} > >src_compile() { > > PROOF_MPICH2=$(emerge -s mpich2|grep installed|awk '{ print $4 }'|awk -F_ '{ print $1 }'|awk -F. '{ print $2 }') > export USE_SUBGROUPS=yes > if use mpi ; then > export MSG_COMMS=MPI > export USE_MPI=yes > export MPI_LOC=/usr > export MPI_INCLUDE=$MPI_LOC/include > export MPI_LIB=$MPI_LOC/lib > if [ "$PROOF_MPICH2" = "2" ]; then > export LIBMPI="-lfmpich -lmpich -lpthread" # MPICH2 1.2 > elif [ "$PROOF_MPICH2" = "3" ] || [ "$PROOF_MPICH2" = "4" ]; then > export LIBMPI="-lmpichf90 -lmpich -lmpl -lpthread" # MPICH2 1.3 or 1.4 > else > die "Unknown MPICH version" > fi > 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|awk -Fpython '{ print $2 }') > export PYTHONPATH=./:${S}/contrib/python/ > export NWCHEM_MODULES="all python" > else > export NWCHEM_MODULES="all" > fi > export NWCHEM_EXECUTABLE=${S}/bin/LINUX64/nwchem > export NWCHEM_TOP=${S} > export FC=gfortran > export CC=gcc > > cd "${S}/src" > emake DIAG=PAR FC=${FC} CC=${CC}|| die "Compilation failed" > > if use doc ; then > cd "${S}/doc" > emake || die "Compilation of ducomentation failed" > fi > >} > >src_install() { > > dobin ${S}/bin/${NWCHEM_TARGET}/nwchem || die "Failed to install binary" > > dodir /usr/share/NWchem/data || die "Failed to create data directory" > insinto /usr/share/NWchem/data > doins -r ${S}/src/basis/libraries/* || die "Failed to install basis library" > doins -r ${S}/src/data/* || die "Failed to install data" > doins -r ${S}/src/nwpw/libraryps/* || die "Failed to install data" > > insinto /etc > doins ${S}/nwchemrc > > if use doc ; then > dodir /usr/share/doc/NWchem/ || die "Failed to create doc directory" > insinto /usr/share/doc/NWchem/ > doins ${S}/doc/user/user.001.ps || die "Failed to install documentation" > doins ${S}/doc/user/user.002.ps || die "Failed to install documentation" > doins ${S}/doc/user/user.003.ps || die "Failed to install documentation" > fi > >} > >pkg_postinst() { > > elog > 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." > elog > >} >
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