[gentoo-commits] gentoo-x86 commit in sci-chemistry/gamess: ChangeLog gamess-20070324.3.ebuild

[Markus Dittrich (markusle)]

markusle    07/10/27 17:00:42

  Modified:             ChangeLog
  Added:                gamess-20070324.3.ebuild
  Log:
  Version bump and keyworded gamess for amd64. An external blas library is now mandatory.
  (Portage version: 2.1.3.15)

Revision  Changes    Path
1.23                 sci-chemistry/gamess/ChangeLog

file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/ChangeLog?rev=1.23&view=markup
plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/ChangeLog?rev=1.23&content-type=text/plain
diff : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/ChangeLog?r1=1.22&r2=1.23

Index: ChangeLog
===================================================================
RCS file: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v
retrieving revision 1.22
retrieving revision 1.23
diff -u -r1.22 -r1.23
--- ChangeLog	19 Aug 2007 01:01:30 -0000	1.22
+++ ChangeLog	27 Oct 2007 17:00:41 -0000	1.23
@@ -1,6 +1,13 @@
 # ChangeLog for sci-chemistry/gamess
 # Copyright 1999-2007 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.22 2007/08/19 01:01:30 markusle Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.23 2007/10/27 17:00:41 markusle Exp $
+
+*gamess-20070324.3 (27 Oct 2007)
+
+  27 Oct 2007; Markus Dittrich <markusle@g.o>
+  +files/gamess-20070324.3.gentoo.patch, +gamess-20070324.3.ebuild:
+  Version bump and keyworded gamess for amd64. 
+  An external blas library is now mandatory.
 
   19 Aug 2007; Markus Dittrich <markusle@g.o>
   gamess-20070324.1.ebuild:



1.1                  sci-chemistry/gamess/gamess-20070324.3.ebuild

file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/gamess-20070324.3.ebuild?rev=1.1&view=markup
plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/gamess-20070324.3.ebuild?rev=1.1&content-type=text/plain

Index: gamess-20070324.3.ebuild
===================================================================
# Copyright 1999-2007 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20070324.3.ebuild,v 1.1 2007/10/27 17:00:41 markusle Exp $

inherit eutils toolchain-funcs fortran flag-o-matic

DESCRIPTION="A powerful quantum chemistry package"
LICENSE="gamess"
HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html"
SRC_URI="${P}.tar.gz"

SLOT="0"
KEYWORDS="~ppc ~x86 ~amd64"
IUSE="hardened"

RESTRICT="fetch"

DEPEND="app-shells/tcsh
	hardened? ( sys-apps/paxctl )
	virtual/blas"

RDEPEND="${DEPEND}
	net-misc/openssh"

S="${WORKDIR}/${PN}"

GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
GAMESS_VERSION="24 MAR 2007 (R3)"
FORTRAN="ifc g77 gfortran"

pkg_nofetch() {
	echo
	einfo "Please download ${PN}-current.tar.gz from"
	einfo "${GAMESS_DOWNLOAD}."
	einfo "Be sure to select the version ${GAMESS_VERSION} tarball!!"
	einfo "Then move the tarball to"
	einfo "${DISTDIR}/${P}.tar.gz"
	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
}

src_unpack() {
	unpack ${A}

	# apply LINUX-arch patches to gamess makesfiles
	epatch "${FILESDIR}"/${P}.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 NEO
	sed -e "s:NEO=false:NEO=true:" -i compall lked || \
		die "Failed to enable NEO code"

	# 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() {
	cd "${S}"

	# the executables
	dobin ${PN}.00.x ddi/ddikick.x rungms \
		|| die "Failed installing binaries"

	# 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 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
}



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