Version bump

(Portage version: 2.1.4.4)

5 files changed, 231 insertions, 14 deletions

diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
index bba1c0108d9a..a8bcb44208ae 100644
--- a/sci-chemistry/gamess/ChangeLog
+++ b/sci-chemistry/gamess/ChangeLog
@@ -1,6 +1,12 @@
 # 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 1.23 2007/10/27 17:00:41 markusle Exp $
+# Copyright 1999-2008 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.24 2008/03/18 21:35:53 markusle Exp $
+
+*gamess-20070324.6 (18 Mar 2008)
+
+  18 Mar 2008; Markus Dittrich <markusle@gentoo.org>
+  +gamess-20070324.6.ebuild:
+  Version bump.
 
 *gamess-20070324.3 (27 Oct 2007)
 
diff --git a/sci-chemistry/gamess/gamess-20060907.4.ebuild b/sci-chemistry/gamess/gamess-20060907.4.ebuild
index 0d0f1e850e88..4fc67512d6c4 100644
--- a/sci-chemistry/gamess/gamess-20060907.4.ebuild
+++ b/sci-chemistry/gamess/gamess-20060907.4.ebuild
@@ -1,6 +1,6 @@
-# Copyright 1999-2007 Gentoo Foundation
+# Copyright 1999-2008 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20060907.4.ebuild,v 1.4 2007/08/19 01:01:30 markusle Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20060907.4.ebuild,v 1.5 2008/03/18 21:35:53 markusle Exp $
 
 inherit eutils toolchain-funcs fortran flag-o-matic
 
@@ -151,8 +151,6 @@ src_compile() {
 }
 
 src_install() {
-	cd "${S}"
-
 	# the executables
 	dobin ${PN}.00.x ddi/ddikick.x rungms \
 		|| die "Failed installing binaries"
diff --git a/sci-chemistry/gamess/gamess-20070324.1.ebuild b/sci-chemistry/gamess/gamess-20070324.1.ebuild
index e1036c891f0d..30cff5655515 100644
--- a/sci-chemistry/gamess/gamess-20070324.1.ebuild
+++ b/sci-chemistry/gamess/gamess-20070324.1.ebuild
@@ -1,6 +1,6 @@
-# Copyright 1999-2007 Gentoo Foundation
+# Copyright 1999-2008 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20070324.1.ebuild,v 1.5 2007/08/19 01:01:30 markusle Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20070324.1.ebuild,v 1.6 2008/03/18 21:35:53 markusle Exp $
 
 inherit eutils toolchain-funcs fortran flag-o-matic
 
@@ -151,8 +151,6 @@ src_compile() {
 }
 
 src_install() {
-	cd "${S}"
-
 	# the executables
 	dobin ${PN}.00.x ddi/ddikick.x rungms \
 		|| die "Failed installing binaries"
diff --git a/sci-chemistry/gamess/gamess-20070324.3.ebuild b/sci-chemistry/gamess/gamess-20070324.3.ebuild
index 19c29b057208..1afb1f1cbeb8 100644
--- a/sci-chemistry/gamess/gamess-20070324.3.ebuild
+++ b/sci-chemistry/gamess/gamess-20070324.3.ebuild
@@ -1,6 +1,6 @@
-# Copyright 1999-2007 Gentoo Foundation
+# Copyright 1999-2008 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 1.2 2007/10/27 21:52:03 mr_bones_ Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20070324.3.ebuild,v 1.3 2008/03/18 21:35:53 markusle Exp $
 
 inherit eutils toolchain-funcs fortran flag-o-matic
 
@@ -154,8 +154,6 @@ src_compile() {
 }
 
 src_install() {
-	cd "${S}"
-
 	# the executables
 	dobin ${PN}.00.x ddi/ddikick.x rungms \
 		|| die "Failed installing binaries"
diff --git a/sci-chemistry/gamess/gamess-20070324.6.ebuild b/sci-chemistry/gamess/gamess-20070324.6.ebuild
new file mode 100644
index 000000000000..2f2d8a02b33b
--- /dev/null
+++ b/sci-chemistry/gamess/gamess-20070324.6.ebuild
@@ -0,0 +1,217 @@
+# Copyright 1999-2008 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20070324.6.ebuild,v 1.1 2008/03/18 21:35:53 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}"/${PN}-20070324.3.gentoo.patch
+
+	# select arch
+	# NOTE: please leave lked alone; it should be good as is!!
+	cd "${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() {
+	# 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
+}