Version bump and keyworded gamess for amd64. An external blas library is now mandatory.

(Portage version: 2.1.3.15)

4 files changed, 561 insertions, 1 deletions

diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
index adf9c139b9bf..bba1c0108d9a 100644
--- a/sci-chemistry/gamess/ChangeLog
+++ b/sci-chemistry/gamess/ChangeLog
@@ -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@gentoo.org>
+  +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@gentoo.org>
   gamess-20070324.1.ebuild:
diff --git a/sci-chemistry/gamess/files/digest-gamess-20070324.3 b/sci-chemistry/gamess/files/digest-gamess-20070324.3
new file mode 100644
index 000000000000..d189ee205a61
--- /dev/null
+++ b/sci-chemistry/gamess/files/digest-gamess-20070324.3
@@ -0,0 +1,3 @@
+MD5 566fbdb5890abe2c04d1b5458400405b gamess-20070324.3.tar.gz 8219816
+RMD160 e9a3ad26a520072322006d7f429ad5172a6248cb gamess-20070324.3.tar.gz 8219816
+SHA256 c9650cca2c2f7b5973636d4d49f907fc5f975f430b0f78dd7d2ee2d83109900d gamess-20070324.3.tar.gz 8219816
diff --git a/sci-chemistry/gamess/files/gamess-20070324.3.gentoo.patch b/sci-chemistry/gamess/files/gamess-20070324.3.gentoo.patch
new file mode 100644
index 000000000000..5e45d60d7605
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-20070324.3.gentoo.patch
@@ -0,0 +1,331 @@
+diff -Naur gamess/comp gamess-new/comp
+--- gamess/comp	2007-07-10 16:00:07.000000000 -0400
++++ gamess-new/comp	2007-10-27 11:00:48.000000000 -0400
+@@ -12,8 +12,8 @@
+ #        sgi32,sgi64,sun32,sun64
+ #  2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=gentoo-target
++#chdir /u1/mike/gamess
+ #
+ #    ---- and now the script begins...
+ #
+@@ -99,9 +99,7 @@
+ #      1st is Fedora Core's, 2nd is ASCI download from ORNL, 3rd is Atlas
+ #      the names of the latter two files on your system might well be
+ #      different from these, edit here and in 'lked' to match your paths.
+-if (($TARGET == linux32) && (-e /usr/lib/libblas.a))            set BLAS3=true
+-if (($TARGET == linux32) && (-e /usr/local/bin/libblas-asci.a)) set BLAS3=true
+-if (($TARGET == linux32) && (-e /usr/local/lib/libatlas.a))     set BLAS3=true
++if ($TARGET == linux32)      set BLAS3=true
+ #      For next two, assume that a math library will exist when
+ #      we arrive at the link step: MKL or Atlas or ACML....
+ if  ($TARGET == linux64)      set BLAS3=true
+@@ -1106,7 +1104,7 @@
+ #   The only thing you need to change is the next line.
+ #   Note: you must make the analogous choice in compddi and lked, as well.
+ #
+-    set FORTRAN=g77       # choose from g77, gfortran, ifort, pgf77, f2c
++    set FORTRAN=gentoo-g77       # choose from g77, gfortran, ifort, pgf77, f2c
+ #
+     switch ($FORTRAN)
+ #
+@@ -1125,7 +1123,7 @@
+ #   Pentium II fractionally).  None of these optimizations are used below.
+ #
+    case g77:
+-   set OPT = '-O2'
++   set gentoo-OPT = '-O2'
+    if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
+    if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
+ #
+@@ -1161,7 +1159,7 @@
+ #      -std=legacy  suppresses warnings about use of f77 constructs.
+ #
+    case gfortran:
+-   set OPT='-O2'
++   set gentoo-OPT = '-O2'
+    if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
+    if (($MODULE == qeigen) || ($MODULE == int2c)) then
+       mv $MODULE.f $MODULE.junk
+@@ -1190,7 +1188,7 @@
+ #    optimizations in 32 bit mode, as a function of the ifort version.
+ #
+    case ifort:
+-   set OPT = '-O3'
++   set gentoo-OPT = '-O2'
+    if ($MODULE == delocl) set OPT='-O0'  # from Cheol
+    if ($MODULE == zheev)  set OPT='-O0'
+    set echo
+@@ -1337,12 +1335,12 @@
+ #   Note: you must make the analogous choice in compddi and lked, as well.
+ #   If you wish to use ifort in 64 bit mode, use only target=linux-ia64.
+ #
+-   set FORTRAN=gfortran      # choose from gfortran, pgf77, pathf90
++   set FORTRAN=gentoo-g77      # choose from gfortran, pgf77, pathf90
+ #
+    switch ($FORTRAN)
+ 
+    case gfortran:
+-      set OPT='-O2'
++      set gentoo-OPT = '-O2'
+       if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
+       if (($MODULE == qeigen) || ($MODULE == int2c)) then
+          mv $MODULE.f $MODULE.junk
+diff -Naur gamess/compall gamess-new/compall
+--- gamess/compall	2007-07-10 16:00:13.000000000 -0400
++++ gamess-new/compall	2007-10-27 10:01:45.000000000 -0400
+@@ -13,8 +13,8 @@
+ #      sgi32,sgi64,sun32,sun64
+ #  2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=gentoo-target
++#chdir /u1/mike/gamess
+ #
+ #  ----- and now the script begins...
+ #
+@@ -138,8 +138,8 @@
+ if ($TARGET == axp64)      ./comp blas
+ if ($TARGET == ibm64)      ./comp blas
+ if ($TARGET == ibm-bg)     ./comp blas
+-if ($TARGET == linux32)    ./comp blas
+-if ($TARGET == linux64)    ./comp blas
++#if ($TARGET == linux32)    ./comp blas
++#if ($TARGET == linux64)    ./comp blas
+ if ($TARGET == linux-ia64) ./comp blas
+ if ($TARGET == sun32)      ./comp blas
+ if ($TARGET == sun64)      ./comp blas
+@@ -413,7 +413,7 @@
+ #
+ #      optional Nuclear-Electronic Orbital method, using NEO code
+ #
+-set NEO=false
++set NEO=true
+ if ($NEO == true) then
+    ./comp neo
+    ./comp neobas
+diff -Naur gamess/ddi/compddi gamess-new/ddi/compddi
+--- gamess/ddi/compddi	2007-07-10 16:01:19.000000000 -0400
++++ gamess-new/ddi/compddi	2007-10-27 10:13:47.000000000 -0400
+@@ -15,7 +15,7 @@
+ #      linux32,linux64,linux-ia64,mac32,macG5,necsx,
+ #      sgi32,sgi64,sun32,sun64
+ #
+-         set TARGET = ibm64
++         set TARGET = gentoo-target
+ 
+ #  2. Choose DDI communication layer, the only legal values are
+ #                   sockets,mixed,mpi,shmem,lapi,armci
+@@ -538,9 +538,9 @@
+ #
+   if($TARGET == linux32) then
+ 
+-     set FORTRAN=g77       # choose from g77, gfortran, ifort, pgf77, f2c
++     set FORTRAN=gentoo-g77       # choose from g77, gfortran, ifort, pgf77, f2c
+ 
+-     set CC = 'gcc'
++     set gentoo-CC = 'gcc'
+      set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./include"
+ 
+      switch ($FORTRAN)
+@@ -579,12 +579,12 @@
+ 
+ #        for generic 64 bit Linux, choose one of the following,
+ #           gfortran, pgf77, pathf90
+-     if ($TARGET == linux64)    set FORTRAN=gfortran
++     if ($TARGET == linux64)    set FORTRAN=gentoo-g77
+ #
+ #        for linux-ia64, leave the choice set to ifort (do not change!)
+      if ($TARGET == linux-ia64) set FORTRAN=ifort
+ 
+-     set CC = 'gcc'
++     set gentoo-CC = 'gcc'
+ 
+      if ($TARGET == linux64) then
+         set CFLAGS = "-DLINUX -m64 -O3 -fstrict-aliasing -I./include"
+diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess-new/ddi/tools/ddikick/ddikick.c
+--- gamess/ddi/tools/ddikick/ddikick.c	2006-06-05 03:15:09.000000000 -0400
++++ gamess-new/ddi/tools/ddikick/ddikick.c	2007-10-27 08:57:32.000000000 -0400
+@@ -105,7 +105,7 @@
+           remoteshell = argv[++i];
+        } else {
+           if((remoteshell = getenv("DDI_RSH")) == NULL) {
+-              remoteshell = (char *) strdup("rsh");
++              remoteshell = (char *) strdup("ssh");
+           }
+        }
+ 
+diff -Naur gamess/lked gamess-new/lked
+--- gamess/lked	2007-07-10 16:00:02.000000000 -0400
++++ gamess-new/lked	2007-10-27 10:02:22.000000000 -0400
+@@ -15,8 +15,8 @@
+ #       sgi32,sgi64,sun32,sun64
+ #  2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=linux32
++#chdir /u1/mike/gamess
+ #
+ #    ---- and now the script begins...
+ #
+@@ -296,22 +296,22 @@
+ #
+ if ($TARGET == linux32) then
+ #
+-   set FORTRAN=g77       # choose from g77, gfortran, ifort, pgf77, f2c
++   set FORTRAN=gentoo-g77       # choose from g77, gfortran, ifort, pgf77, f2c
+ #
+    switch ($FORTRAN)
+      case g77:
+         set LDR='g77'
+-        set LDOPTS=' '  # add '-Wl,-M' to see load map
++        set gentoo-LDOPTS=' '  # add '-Wl,-M' to see load map
+         set LIBRARIES=' '
+         breaksw
+      case gfortran:
+         set LDR='gfortran'
+-        set LDOPTS=' '
++        set gentoo-LDOPTS=' '
+         set LIBRARIES=' '
+         breaksw
+      case ifort:
+         set LDR='ifort'
+-        set LDOPTS=' '  # add '-Wl,-M' to see load map
++        set gentoo-LDOPTS=' '  # add '-Wl,-M' to see load map
+         set LIBRARIES='-Vaxlib'
+         breaksw
+      case pgf77:
+@@ -341,22 +341,22 @@
+ #  Additional libraries not considered here are 32 bit versions
+ #  of Atlas, MKL, or ACML, they are perfectly reasonable choices.
+ #
+-   set BLASLIBRARY=' '
+-   set BLAS='blas.o'  # turn this off if a math library exists...
++   set BLASLIBRARY=`pkg-config --libs blas`
++   set BLAS=''  
+ #
+-   if (-e /usr/lib/libblas.a) then
+-      set BLASLIBRARY="-lblas"
+-      set BLAS=' '
+-   endif
+-   if (-e /usr/local/bin/libblas-asci.a) then
+-      set BLASLIBRARY="/usr/local/bin/libblas-asci.a"
+-      set BLAS=' '
+-   endif
+-   if (-e /usr/local/lib/libatlas.a) then
+-      set BLASLIBRARY="/usr/local/lib/libf77blas.a"
+-      set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a"
+-      set BLAS=' '
+-   endif
++#   if (-e /usr/lib/libblas.a) then
++#      set BLASLIBRARY="-lblas"
++#      set BLAS=' '
++#   endif
++#   if (-e /usr/local/bin/libblas-asci.a) then
++#      set BLASLIBRARY="/usr/local/bin/libblas-asci.a"
++#      set BLAS=' '
++#   endif
++#   if (-e /usr/local/lib/libatlas.a) then
++#      set BLASLIBRARY="/usr/local/lib/libf77blas.a"
++#      set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a"
++#      set BLAS=' '
++#   endif
+ #
+    if ($BLAS == 'blas.o') then
+       echo " "
+diff -Naur gamess/runall gamess-new/runall
+--- gamess/runall	2007-03-05 16:59:51.000000000 -0500
++++ gamess-new/runall	2007-10-27 08:57:32.000000000 -0400
+@@ -10,7 +10,7 @@
+ #  Edit this file to set the base path to GAMESS, and execute it to be
+ #  sure all the jobs TERMINATED NORMALLY, and got correct numbers too.
+ #
+-chdir /u1/mike/gamess
++#chdir /u1/mike/gamess
+ set VERNO=00
+ #
+ foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \
+diff -Naur gamess/rungms gamess-new/rungms
+--- gamess/rungms	2007-06-06 18:03:07.000000000 -0400
++++ gamess-new/rungms	2007-10-27 08:57:32.000000000 -0400
+@@ -54,7 +54,7 @@
+ #       of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
+ #
+ set TARGET=sockets
+-set SCR=/scr/$USER
++set SCR=`pwd`
+ #
+ set JOB=$1      # name of the input file xxx.inp, give only the xxx part
+ set VERNO=$2    # revision number of the executable created by 'lked' step
+@@ -119,14 +119,14 @@
+ #
+ set echo
+ #                        ASCII input files (see explanation above)
+-setenv ERICFMT ~mike/gamess/ericfmt.dat
+-setenv MCPPATH ~mike/gamess/mcpdata
++setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
++setenv MCPPATH /usr/share/gamess/mcpdata
+ setenv  EXTBAS /dev/null
+ setenv  NUCBAS /dev/null
+ #
+-setenv IRCDATA ~$USER/scr/$JOB.irc
++setenv IRCDATA $SCR/$JOB.irc
+ setenv   INPUT $SCR/$JOB.F05
+-setenv   PUNCH ~$USER/scr/$JOB.dat
++setenv   PUNCH $SCR/$JOB.dat
+ setenv  AOINTS $SCR/$JOB.F08
+ setenv  MOINTS $SCR/$JOB.F09
+ setenv DICTNRY $SCR/$JOB.F10
+@@ -156,8 +156,8 @@
+ setenv  SOINTY $SCR/$JOB.F32
+ setenv  SOINTZ $SCR/$JOB.F33
+ setenv  SORESC $SCR/$JOB.F34
+-setenv   SIMEN ~$USER/scr/$JOB.simen
+-setenv  SIMCOR ~$USER/scr/$JOB.simcor
++setenv   SIMEN $SCR/$JOB.simen
++setenv  SIMCOR $SCR/$JOB.simcor
+ setenv GCILIST $SCR/$JOB.F37
+ setenv HESSIAN $SCR/$JOB.F38
+ setenv SOCCDAT $SCR/$JOB.F40
+@@ -271,7 +271,7 @@
+     if (null$4 == null) set ELGNAME=ELGFILE
+     set echo
+     setenv AOINTS   $SCR/$ELGNAME.F08
+-    setenv ELGDOS   ~$USER/scr/$JOB.ldos
++    setenv ELGDOS   $SCR/$JOB.ldos
+     setenv ELGDAT   $SCR/$ELGNAME.F71
+     setenv ELGPAR   $SCR/$ELGNAME.F72
+     setenv ELGCUT   $SCR/$ELGNAME.F74
+@@ -374,7 +374,7 @@
+    if ($os == AIX)     set GMSPATH=/u1/mike/gamess
+    if ($os == Darwin)  set GMSPATH=/Users/mike/desktop/gamess
+    if ($os == HP-UX)   set GMSPATH=/zr/mike/gamess
+-   if ($os == Linux)   set GMSPATH=/cu/mike/gamess
++   if ($os == Linux)   set GMSPATH=/usr/bin
+    if ($os == OSF1)    set GMSPATH=/in/mike/gamess
+    if ($os == SunOS)   set GMSPATH=/hf/mike/gamess
+ #       special compilation for Sun E450 uSPARC       (uname also= SunOS)
+diff -Naur gamess/source/zunix.c gamess-new/source/zunix.c
+--- gamess/source/zunix.c	2007-05-07 10:44:22.000000000 -0400
++++ gamess-new/source/zunix.c	2007-10-27 10:22:37.000000000 -0400
+@@ -331,6 +331,7 @@
+ #ifdef LINUX32
+ 
+ #include <stdlib.h>
++#include <string.h>
+ int memget_(nwords) int *nwords;
+    { int nbytes;
+      nbytes = (*nwords+2)*8;
+@@ -412,6 +413,7 @@
+ 
+ #include <stdlib.h>
+ #include <malloc.h>
++#include <string.h>
+ 
+ #define FORTINT long
+ 
diff --git a/sci-chemistry/gamess/gamess-20070324.3.ebuild b/sci-chemistry/gamess/gamess-20070324.3.ebuild
new file mode 100644
index 000000000000..e07c57dc876b
--- /dev/null
+++ b/sci-chemistry/gamess/gamess-20070324.3.ebuild
@@ -0,0 +1,219 @@
+# 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
+}