1 files changed, 0 insertions, 288 deletions
diff --git a/sci-chemistry/gamess/gamess-20090112.3-r1.ebuild b/sci-chemistry/gamess/gamess-20090112.3-r1.ebuild
deleted file mode 100644
index 520e6ac9b94b..000000000000
--- a/sci-chemistry/gamess/gamess-20090112.3-r1.ebuild
+++ /dev/null
@@ -1,288 +0,0 @@
-# Copyright 1999-2009 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.3-r1.ebuild,v 1.3 2009/11/30 17:33:36 mr_bones_ Exp $
-
-EAPI="2"
-
-inherit eutils toolchain-funcs fortran flag-o-matic
-
-DESCRIPTION="A powerful quantum chemistry package"
-LICENSE="gamess"
-HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
-SRC_URI="
-		${P}.tar.gz
-		qmmm-tinker? ( tinker.tar.Z )"
-
-SLOT="0"
-# NOTE: PLEASE do not stabilize gamess. It does not make sense
-# since the tarball has fetch restrictions and upstream only
-# provides the latest version. In other words: As soon as a
-# new version comes out the stable version will be useless since
-# users can not get at the tarball any more.
-KEYWORDS="~amd64 ~ppc ~x86"
-IUSE="hardened mpi qmmm-tinker"
-
-RESTRICT="fetch"
-
-DEPEND="app-shells/tcsh
-	hardened? ( sys-apps/paxctl )
-	mpi? ( virtual/mpi )
-	virtual/blas"
-
-RDEPEND="${DEPEND}
-	net-misc/openssh"
-
-S="${WORKDIR}/${PN}"
-
-GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
-GAMESS_VERSION="12 JAN 2009 (R3)"
-FORTRAN="ifc g77 gfortran"
-
-pkg_nofetch() {
-	echo
-	elog "Please download ${PN}-current.tar.gz from"
-	elog "${GAMESS_DOWNLOAD}."
-	elog "Be sure to select the version ${GAMESS_VERSION} tarball!!"
-	elog "Then move the tarball to"
-	elog "${DISTDIR}/${P}.tar.gz"
-	if use qmmm-tinker ; then
-		elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z"
-		elog "and place tinker.tar.Z to ${DISTDIR}"
-	fi
-	echo
-}
-
-pkg_setup() {
-	fortran_pkg_setup
-
-	# currently amd64 is only supported with gfortran
-	if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]];
-		then die "You will need gfortran to compile gamess on amd64"
-	fi
-
-	# note about qmmm-tinker
-	if use qmmm-tinker; then
-		einfo "By default MM subsistem is restricted to 1000 atoms"
-		einfo "if you want larger MM subsystems then you should set"
-		einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf"
-		ebeep 5
-	fi
-
-	#note about mpi
-	if use mpi; then
-		ewarn ""
-		ewarn "You should adjust rungms script for your mpi implentation"
-		ewarn "because deafult one will not work"
-		ewarn ""
-	fi
-}
-
-src_unpack() {
-	unpack ${A}
-
-	if use qmmm-tinker; then
-		mv tinker gamess/ || die "failed to move tinker directory"
-	fi
-}
-
-src_prepare() {
-	# apply LINUX-arch patches to gamess makesfiles
-	epatch "${FILESDIR}"/${PN}-20090112.1.gentoo.patch
-	# select arch
-	# NOTE: please leave lked alone; it should be good as is!!
-	cd "${S}"
-	local active_arch;
-	if [[ "${ARCH}" == "amd64" ]]; then
-		active_arch="linux64";
-	else
-		active_arch="linux32";
-	fi
-	sed -e "s:gentoo-target:${active_arch}:" \
-		-i comp compall ddi/compddi \
-		|| die "Failed to select proper architecure"
-
-	# for hardened-gcc let't turn off ssp, since it breakes
-	# a few routines
-	if use hardened && [[ "${FORTRANC}" = "g77" ]]; then
-		FFLAGS="${FFLAGS} -fno-stack-protector-all"
-	fi
-
-	# Enable mpi stuff
-	if use mpi; then
-		sed -e "s:set COMM = sockets:set COMM = mpi:g" \
-			-i ddi/compddi || die "Enabling mpi build failed"
-		sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH =	'-I/usr/include ':g" \
-			-i ddi/compddi || die "Enabling mpi build failed"
-		sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \
-			-i lked || die "Enabling mpi build failed"
-	fi
-
-	# enable NEO
-	sed -e "s:NEO=false:NEO=true:" -i compall lked || \
-		die "Failed to enable NEO code"
-	# enable GAMESS-qmmm
-	if use qmmm-tinker; then
-		sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \
-			die "Failed to enable TINKER code"
-		if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then
-			einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000"
-		else
-			einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM"
-			sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \
-			 -i tinker/sizes.i \
-			 || die "Setting QMMM_GAMESS_MAXMM failed"
-			sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \
-			 -i source/inputb.src \
-			 || die "Setting QMMM_GAMESS_MAXMM failed"
-		fi
-	fi
-	# greate proper activate sourcefile
-	cp "./tools/actvte.code" "./tools/actvte.f" || \
-		die "Failed to create actvte.f"
-	sed -e "s/^\*UNX/    /" -i "./tools/actvte.f" || \
-		die "Failed to perform UNX substitutions in actvte.f"
-
-	# fix GAMESS' compall script to use proper CC
-	sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \
-		-i compall || die "Failed setting up compall script"
-
-	# insert proper FFLAGS into GAMESS' comp makefile
-	# in case we're using ifc let's strip all the gcc
-	# specific stuff
-	if [[ "${FORTRANC}" == "ifc" ]]; then
-		sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
-			-e "s/gentoo-g77/${FORTRANC}/" \
-			-i comp || die "Failed setting up comp script"
-	elif ! use x86; then
-		sed -e "s/-malign-double //" \
-			-e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
-			-e "s/gentoo-g77/${FORTRANC}/" \
-			-i comp || die "Failed setting up comp script"
-	else
-		sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
-			-e "s/gentoo-g77/${FORTRANC}/" \
-			-i comp || die "Failed setting up comp script"
-	fi
-
-	# fix up GAMESS' linker script;
-	sed -e "s/gentoo-g77/${FORTRANC}/" \
-		-e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
-		-i lked || die "Failed setting up lked script"
-
-	# fix up GAMESS' ddi TCP/IP socket build
-	sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \
-		-e "s/gentoo-g77/${FORTRANC}/" \
-		-i ddi/compddi || die "Failed setting up compddi script"
-
-	# fix up the checker scripts for gamess tests
-	sed -e "s:set GMSPATH:#set GMSPATH:g" \
-		-e "s:\$GMSPATH/tools/checktst:.:g" \
-		-i tools/checktst/checktst
-}
-
-src_compile() {
-	# build actvte
-	cd "${S}"/tools
-	"${FORTRANC}" -o actvte.x actvte.f || \
-		die "Failed to compile actvte.x"
-
-	# for hardened (PAX) users and ifc we need to turn
-	# MPROTECT off
-	if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then
-		/sbin/paxctl -PemRxS actvte.x 2> /dev/null || \
-			die "paxctl failed on actvte.x"
-	fi
-
-	# build gamess
-	cd "${S}"
-	./compall || die "compall failed"
-
-	# build the ddi TCP/IP socket stuff
-	cd ${S}/"ddi"
-	./compddi || die "compddi failed"
-
-	# finally, link it all together
-	cd "${S}"
-	./lked || die "lked failed"
-
-	# for hardened (PAX) users and ifc we need to turn
-	# MPROTECT off
-	if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then
-		/sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \
-			die "paxctl failed on actvte.x"
-	fi
-}
-
-src_install() {
-	# the executables
-	dobin ${PN}.00.x rungms \
-		|| die "Failed installing binaries"
-	if use !mpi; then
-		dobin ddi/ddikick.x \
-			|| die "Failed installing binaries"
-	fi
-
-	# the docs
-	dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs"
-
-	# install ericftm
-	insinto /usr/share/${PN}/ericfmt
-	doins ericfmt.dat || die "Failed installing ericfmt.dat"
-
-	# install mcpdata
-	insinto /usr/share/${PN}/mcpdata
-	doins mcpdata/* || die "Failed installing mcpdata"
-
-	# install tinker params in case of qmmm
-	if use qmmm-tinker ; then
-			dodoc tinker/simomm.doc || die "Failed installing docs"
-			insinto /usr/share/${PN}
-			doins -r tinker/params || die "Failed to install Tinker params"
-	fi
-
-	# install the tests the user should run, and
-	# fix up the runscript; also grab a copy of rungms
-	# so the user is ready to run the tests
-	insinto /usr/share/${PN}/tests
-	insopts -m0644
-	doins tests/* || die "Failed installing tests"
-	insopts -m0744
-	doins runall || die "Failed installing tests"
-	doins tools/checktst/checktst tools/checktst/chkabs || \
-		die "Failed to install main test checker"
-	doins tools/checktst/exam* || \
-		die "Failed to install individual test files"
-
-	insinto /usr/share/${PN}/neotests
-	insopts -m0644
-	doins -r qmnuc/neotests/* || die "Failed to install NEO tests"
-}
-
-pkg_postinst() {
-	echo
-	einfo "Before you use GAMESS for any serious work you HAVE"
-	einfo "to run the supplied test files located in"
-	einfo "/usr/share/gamess/tests and check them thoroughly."
-	einfo "Otherwise all scientific publications resulting from"
-	einfo "your GAMESS runs should be immediately rejected :)"
-	einfo "To do so copy the content of /usr/share/gamess/tests"
-	einfo "to some temporary location and execute './runall'. "
-	einfo "Then run the checktst script in the same directory to"
-	einfo "validate the tests."
-	einfo "Please consult TEST.DOC and the other docs!"
-
-	if [[ "${FORTRANC}" == "ifc" ]]; then
-		echo
-		ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away"
-		ewarn "from ifc-9.0 for now and use the ifc-8.1 series of"
-		ewarn "compilers UNLESS you can run through ALL of the "
-		ewarn "test cases (see above) successfully."
-	fi
-
-	echo
-	einfo "If you want to run on more than a single CPU"
-	einfo "you will have to acquaint yourself with the way GAMESS"
-	einfo "does multiprocessor runs and adjust rungms according to"
-	einfo "your target network architecture."
-	echo
-}