Bump to latest revision 27 JUN 2005 (R5).

Package-Manager: portage-2.1_pre3-r1

4 files changed, 247 insertions, 15 deletions

diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
index e5a803c20357..15b355989e76 100644
--- a/sci-chemistry/gamess/ChangeLog
+++ b/sci-chemistry/gamess/ChangeLog
@@ -1,6 +1,12 @@
 # ChangeLog for sci-chemistry/gamess
-# Copyright 1999-2005 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.5 2005/12/07 15:01:23 markusle Exp $
+# Copyright 1999-2006 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.6 2006/01/20 17:23:32 markusle Exp $
+
+*gamess-05272005.5 (20 Jan 2006)
+
+  20 Jan 2006; Markus Dittrich <markusle@gentoo.org>
+  +gamess-05272005.5.ebuild:
+  Bump to latest revision 27 JUN 2005 (R5).
 
 *gamess-05272005.3-r2 (07 Dec 2005)
 
diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest
index 95f8ca23794f..c74b9cdb92b3 100644
--- a/sci-chemistry/gamess/Manifest
+++ b/sci-chemistry/gamess/Manifest
@@ -1,18 +1,20 @@
-MD5 189d64d4b2256ad8e759f5266216254c gamess-05272005.3-r2.ebuild 6664
-MD5 2e42d76c41b4338282fe7e1b5cfd3093 gamess-05272005.3-r1.ebuild 6664
-MD5 81efef3dd25f618ec470f589743f1882 gamess-05272005.3.ebuild 7057
-MD5 4ffbd6e0cfcfd916033f205950641b7a ChangeLog 1730
-MD5 041650a939ada57b9df1755a488ad1b7 metadata.xml 254
-MD5 bfc4049f6e2546889b161c6c9b3be72f files/runall-gentoo.patch 688
-MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r1 70
-MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r2 70
-MD5 d2f6837d02ac960e7bed4addf9632eec files/lked-gentoo.patch 783
+MD5 379a1f9dfc103c328a3c9cc0f93b982d ChangeLog 1891
 MD5 5b5d5d5d530d675c1f8fea3e2bda27c6 files/comp-gentoo.1.patch 1376
-MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3 70
-MD5 e980cc327bd2de746b91a395f1af3e0f files/compddi-gentoo.patch 975
 MD5 cc629344d268783ea8be555bd06249af files/comp-gentoo.patch 1276
-MD5 e4d9a65b9c8e365bf2e4f2de8a5e1e55 files/runall-gentoo.1.patch 483
 MD5 88aa0ef3a19289c609a5167e2176bbf6 files/compall-gentoo.patch 445
+MD5 e980cc327bd2de746b91a395f1af3e0f files/compddi-gentoo.patch 975
 MD5 7635651c5b13ead41c16d56094238fcb files/ddi-use-ssh-gentoo.patch 518
-MD5 b071fb871be1c8b9bc57bcd160dc6fd9 files/rungms-gentoo.patch 1801
+MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3 70
+MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r1 70
+MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r2 70
+MD5 2ce51ae457f40f1b4d7499b7d7e3dd17 files/digest-gamess-05272005.5 71
+MD5 d2f6837d02ac960e7bed4addf9632eec files/lked-gentoo.patch 783
+MD5 e4d9a65b9c8e365bf2e4f2de8a5e1e55 files/runall-gentoo.1.patch 483
+MD5 bfc4049f6e2546889b161c6c9b3be72f files/runall-gentoo.patch 688
 MD5 549e3fee1dda6f731af6c5da281e5fd7 files/rungms-gentoo.1.patch 1804
+MD5 b071fb871be1c8b9bc57bcd160dc6fd9 files/rungms-gentoo.patch 1801
+MD5 2e42d76c41b4338282fe7e1b5cfd3093 gamess-05272005.3-r1.ebuild 6664
+MD5 189d64d4b2256ad8e759f5266216254c gamess-05272005.3-r2.ebuild 6664
+MD5 81efef3dd25f618ec470f589743f1882 gamess-05272005.3.ebuild 7057
+MD5 8215cbf09d5546ae271659d60f6fbd92 gamess-05272005.5.ebuild 6661
+MD5 041650a939ada57b9df1755a488ad1b7 metadata.xml 254
diff --git a/sci-chemistry/gamess/files/digest-gamess-05272005.5 b/sci-chemistry/gamess/files/digest-gamess-05272005.5
new file mode 100644
index 000000000000..2e8298498337
--- /dev/null
+++ b/sci-chemistry/gamess/files/digest-gamess-05272005.5
@@ -0,0 +1 @@
+MD5 09e83e9ccccf78b2f37ac7c382e32193 gamess-05272005.5.tar.gz 10120371
diff --git a/sci-chemistry/gamess/gamess-05272005.5.ebuild b/sci-chemistry/gamess/gamess-05272005.5.ebuild
new file mode 100644
index 000000000000..7d71ade144f3
--- /dev/null
+++ b/sci-chemistry/gamess/gamess-05272005.5.ebuild
@@ -0,0 +1,223 @@
+# Copyright 1999-2006 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-05272005.5.ebuild,v 1.1 2006/01/20 17:23:32 markusle Exp $
+
+inherit eutils toolchain-funcs fortran
+
+DESCRIPTION="A powerful quantum chemistry package"
+LICENSE="gamess"
+HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html"
+SRC_URI="${P}.tar.gz"
+
+SLOT="0"
+KEYWORDS="~x86"
+IUSE="ifc hardened blas"
+
+RESTRICT="fetch"
+
+DEPEND="app-shells/tcsh
+	ifc? ( >=dev-lang/ifc-8.1 )
+	hardened? ( sys-apps/paxctl )
+	blas? ( virtual/blas )"
+
+RDEPEND="app-shells/tcsh
+	net-misc/openssh
+	ifc? ( >=dev-lang/ifc-8.1 )"
+
+S="${WORKDIR}/${PN}"
+
+GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
+GAMESS_VERSION="27 JUN 2005 (R5)"
+
+
+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}/${P}.tar.gz"
+	echo
+}
+
+pkg_setup() {
+	# make sure we have the proper fortan compiler; 
+	# use ifc for USE="ifc" and g77 otherwise
+	if use ifc; then
+		need_fortran ifc
+	else
+		need_fortran g77
+	fi
+
+	# blas and ifc don't go together
+	if use blas && use ifc; then
+		die  "${PN} can not be compiled with USE=blas and USE=ifc"
+	fi
+}
+
+src_unpack() {
+	unpack ${A}
+
+	# apply LINUX-arch patches to gamess makesfiles
+	epatch "${FILESDIR}"/comp-gentoo.patch
+	epatch "${FILESDIR}"/compall-gentoo.patch
+	epatch "${FILESDIR}"/lked-gentoo.patch
+	epatch "${FILESDIR}"/ddi-use-ssh-gentoo.patch
+	epatch "${FILESDIR}"/compddi-gentoo.patch
+	epatch "${FILESDIR}"/rungms-gentoo.1.patch
+	epatch "${FILESDIR}"/runall-gentoo.1.patch
+
+	# for hardened-gcc let't turn off ssp, since it breakes
+	# a few routines
+	cd "${S}"
+	if use hardened && [[ $(tc-getF77) = f77 ]]; then
+		FFLAGS="${FFLAGS} -fno-stack-protector-all"
+	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|$(tc-getCC) -c \$extraflags source/zunix.c|" \
+		-i compall || die "Failed setting up compall script"
+
+	# insert proper FFLAGS into GAMESS' comp makefile
+	# in case we're using ifc let's strip all the gcc
+	# specific stuff
+	if use ifc; then
+		sed -e "s/-malign-double -fautomatic /-cm -w \$MODULE.f/" \
+			-e "s/-Wno-globals -fno-globals \$MODULE.f//" \
+			-e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
+		    -e "s/gentoo-g77/$(tc-getF77)/" \
+			-i comp || die "Failed setting up comp script"
+	else
+		sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
+		   	-e "s/gentoo-g77/$(tc-getF77)/" \
+			-i comp || die "Failed setting up comp script"
+	fi
+
+	# use proper blas 
+	if ! use blas; then
+		sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \
+			-i lked || die "Failed to adjust blas in lked"
+	fi
+
+	# fix up GAMESS' linker script;
+	if use ifc; then
+		sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \
+		   	-e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
+			-i lked || die "Failed setting up lked script"
+	else
+		sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \
+			-e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
+			-i lked || die "Failed patching lked script"
+	fi
+
+	# fix up GAMESS' ddi TCP/IP socket build
+	sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \
+		-i ddi/compddi || die "Failed setting up compddi script"
+
+	# for ifc we have to fix the number of underscores of fortran
+	# symbols, otherwise the linker will barf
+	if use ifc; then
+		sed -e "s/gentoo-F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2/F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=1/" \
+			-i ddi/compddi || die "Failed fixing underscores in compddi"
+	else
+		sed -e "s/gentoo-F77_OPTS/F77_OPTS/" \
+		    -i ddi/compddi || die "Failed fixing underscores in compddi"
+	fi
+}
+
+src_compile() {
+	# build actvte
+	cd "${S}"/tools
+	$(tc-getF77) -o actvte.x actvte.f || die "Failed to compile actvte.x"
+
+	# for hardened (PAX) users and ifc we need to turn
+	# MPROTECT off
+	if use ifc && use hardened; then
+		/sbin/paxctl -PemRxS actvte.x 2> /dev/null || \
+			die "paxctl failed on actvte.x"
+	fi
+
+	# build gamess
+	cd "${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 use 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 ${PN}.00.x ddi/ddikick.x rungms \
+		|| die "Failed installing binaries"
+
+	# the docs
+	dodoc *.DOC || die "Failed installing docs"
+
+	# install ericftm
+	insinto /usr/share/${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"
+}
+
+pkg_postinst() {
+	echo
+	ewarn "Before you use GAMESS for any serious work you HAVE"
+	ewarn "to run the supplied test files located in"
+	ewarn "/usr/share/gamess/tests and check them thoroughly."
+	ewarn "Otherwise all scientific publications resulting from"
+	ewarn "your GAMESS runs should be immediately rejected :)"
+	ewarn "To do so copy the content of /usr/share/gamess/tests"
+	ewarn "to some temporary location and execute './runall'. "
+	ewarn "Please consult TEST.DOC and the other docs!"
+	ewarn "NOTE: Due to a g77 implementation issue the TDHF code"
+	ewarn "      currently does not work and exam39 will, therefore,"
+	ewarn "      not run properly. Please watch bug #114367 "
+	ewarn "      for this issue!"
+
+	if use 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
+}