GAMESS - Version bump

(Portage version: 2.2_rc23/git/Linux x86_64)
 (Signed Manifest commit)

5 files changed, 788 insertions, 0 deletions

diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
new file mode 100644
index 000000000..c58c13dc4
--- /dev/null
+++ b/sci-chemistry/gamess/ChangeLog
@@ -0,0 +1,187 @@
+# ChangeLog for sci-chemistry/gamess
+# Copyright 1999-2009 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.29 2008/10/12 14:50:30 markusle Exp $
+
+*gamess-20090112.1 (19 Feb 2009)
+
+  19 Feb 2009; Alexey Shvetsov <alexxy@gentoo.org>
+  +files/gamess-20090112.1.gentoo.patch, +metadata.xml,
+  +gamess-20090112.1.ebuild:
+  Version bump
+
+  12 Oct 2008; Markus Dittrich <markusle@gentoo.org>
+  files/gamess-20080411.1.gentoo.patch:
+  Made slight change to rungms script to allow parallel runs via
+  environmental variables (see bug #241394). Thanks much to Alexey 
+  Shvetsov <alexxyum@gmail.com> for the suggestion.
+
+  29 Jun 2008; Torsten Veller <tove@gentoo.org> gamess-20070324.1.ebuild,
+  gamess-20070324.3.ebuild, gamess-20070324.6.ebuild,
+  gamess-20080411.1.ebuild:
+  Add missing die: || "..." -> || die "..."
+
+  11 May 2008; Christian Faulhammer <opfer@gentoo.org>
+  gamess-20070324.1.ebuild:
+  revert stable KEYWORDS because the tarball is restricted and old ones won't
+  be available from upstream. Requested by markusle by mail
+
+  10 May 2008; Markus Dittrich <markusle@gentoo.org>
+  +gamess-20070324.1.ebuild:
+  Re-added accidentally removed stable version.
+
+*gamess-20080411.1 (08 May 2008)
+
+  08 May 2008; Markus Dittrich <markusle@gentoo.org>
+  -files/gamess-20060907.4.gentoo.patch,
+  -files/gamess-20070324.1.gentoo.patch,
+  +files/gamess-20080411.1.gentoo.patch, -gamess-20060907.4.ebuild,
+  -gamess-20070324.1.ebuild, +gamess-20080411.1.ebuild:
+  Version bump (fixes bug #220855).
+
+*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)
+
+  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:
+  Fixed bad RDEPEND.
+
+  03 Jul 2007; Christian Faulhammer <opfer@gentoo.org>
+  gamess-20070324.1.ebuild:
+  stable x86, bug 183881
+
+*gamess-20070324.1 (17 Apr 2007)
+
+  17 Apr 2007; Markus Dittrich <markusle@gentoo.org>
+  -files/gamess-glibc-2.4-gentoo.patch, -files/comp-lked-20060222.2.patch,
+  -files/rungms-runall-20060222.2.patch,
+  -files/gamess-20060222.5.gentoo.patch,
+  +files/gamess-20070324.1.gentoo.patch, -files/ddi-use-ssh-gentoo.patch,
+  +gamess-20070324.1.ebuild:
+  Version bump and cleaned up unused patches.
+
+  07 Jan 2007; Danny van Dyk <kugelfang@gentoo.org>
+  -gamess-20060222.2.ebuild, -gamess-20060222.5.ebuild:
+  QA: Removed unused versions.
+
+*gamess-20060907.4 (14 Dec 2006)
+
+  14 Dec 2006; Markus Dittrich <markusle@gentoo.org>
+  +files/gamess-20060907.4.gentoo.patch, +gamess-20060907.4.ebuild:
+  Version bump. This version includes the NEO code.
+
+*gamess-20060222.5 (26 Sep 2006)
+
+  26 Sep 2006; Markus Dittrich <markusle@gentoo.org>
+  +files/gamess-20060222.5.gentoo.patch, -files/comp-gentoo.patch,
+  -files/compall-gentoo.patch, -files/compddi-gentoo.patch,
+  -files/lked-gentoo.patch, -files/runall-gentoo.1.patch,
+  -files/rungms-gentoo.1.patch, -gamess-05272005.5.ebuild,
+  +gamess-20060222.5.ebuild:
+  Version bump (see bug #149118). Also removed one old ebuild and 
+  its accompanying files.
+
+  20 Sep 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml:
+  (#148281) Change herd to sci-chemistry from sci.
+
+  30 Jun 2006; Markus Dittrich <markusle@gentoo.org>
+  gamess-20060222.2.ebuild:
+  Changed the ebuild to provide the test scripts used to validate 
+  the gamess test runs. This fixes bug #138516.
+
+  23 Jun 2006; Markus Dittrich <markusle@gentoo.org>
+  gamess-20060222.2.ebuild:
+  Disable linking against external blas when compiling with ifc and
+  print out a warning.
+
+  23 May 2006; Markus Dittrich <markusle@gentoo.org>
+  gamess-20060222.2.ebuild:
+  Removed ifc use flag and replaced it with fortran.eclass logic.
+
+  14 May 2006; Donnie Berkholz <spyderous@gentoo.org>;
+  gamess-05272005.5.ebuild, gamess-20060222.2.ebuild:
+  Convert leading spaces to tabs.
+
+  14 May 2006; Donnie Berkholz <spyderous@gentoo.org>;
+  gamess-20060222.2.ebuild:
+  Keyword ~ppc. Also make sure to strip -malign-double on non-x86 systems.
+
+  28 Mar 2006; Markus Dittrich <markusle@gentoo.org>
+  +files/gamess-glibc-2.4-gentoo.patch, gamess-20060222.2.ebuild:
+  Added patch to fix missing CLK_TCK with glibc-2.4. Thanks to
+  Jaroslaw Kalinowski <jak137@o2.pl> for pointing this out. This 
+  fixes bug #127784.
+
+*gamess-20060222.2 (22 Mar 2006)
+
+  22 Mar 2006; Markus Dittrich <markusle@gentoo.org>
+  +files/comp-lked-20060222.2.patch, +files/rungms-runall-20060222.2.patch,
+  -files/comp-gentoo.1.patch, -files/runall-gentoo.patch,
+  -files/rungms-gentoo.patch, -gamess-05272005.3.ebuild,
+  -gamess-05272005.3-r1.ebuild, -gamess-05272005.3-r2.ebuild,
+  +gamess-20060222.2.ebuild:
+  Version bump and changed the ebuild naming convention to start with 
+  the year since otherwise portage can't properly keep track of 
+  updates. Also removed obsolete ebuilds/patches. gcc-4.1 currently
+  generates bad binaries even with very conservative compile flags.
+
+  08 Feb 2006; Markus Dittrich <markusle@gentoo.org>
+  gamess-05272005.5.ebuild:
+  Made ebuild ready to compile and run properly using gfortran.
+
+  23 Jan 2006; Markus Dittrich <markusle@gentoo.org>
+  files/digest-gamess-05272005.5, Manifest:
+  Fixed improper digest. This resolves bug #119994.
+
+*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)
+
+  07 Dec 2005; Markus Dittrich <markusle@gentoo.org>
+  +files/comp-gentoo.1.patch, +gamess-05272005.3-r2.ebuild:
+  This revision has the TDHF code enabled, which should now work properly with
+  the patched g77 (see bug #114367).
+
+*gamess-05272005.3-r1 (04 Dec 2005)
+
+  04 Dec 2005; Markus Dittrich <markusle@gentoo.org>
+  +files/runall-gentoo.1.patch, +files/rungms-gentoo.1.patch,
+  +gamess-05272005.3-r1.ebuild:
+  This new revision installs the rungms wrapper into /usr/bin to avoid that
+  users have to copy it manually and to play well with WebMO.
+
+*gamess-05272005.3 (03 Dec 2005)
+
+  03 Dec 2005; Markus Dittrich <markusle@gentoo.org>
+  files/rungms-gentoo.patch, -gamess-05272005.ebuild,
+  +gamess-05272005.3.ebuild:
+  Bumped GAMESS to most recent version and changed ebuild naming to properly
+  reflect the revision number; this fixes bug #114278. Removed old ebuild.
+
+  08 Nov 2005; Markus Dittrich <markusle@gentoo.org> ChangeLog:
+  marked gamess-05272005.ebuild as ~x86
+
+*gamess-05272005 (20 Sep 2005)
+
+  20 Sep 2005; Olivier Fisette <ribosome@gentoo.org>
+  +files/comp-gentoo.patch, +files/compall-gentoo.patch,
+  +files/compddi-gentoo.patch, +files/ddi-use-ssh-gentoo.patch,
+  +files/lked-gentoo.patch, +files/runall-gentoo.patch,
+  +files/rungms-gentoo.patch, +metadata.xml, +gamess-05272005.ebuild:
+  Initial import (fixes bug #105901). Package masked to allow for some
+  testing. Many thanks to Markus Dittrich <markusle@gmail.com> for his ebuild
+  and patches.
+
diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest
new file mode 100644
index 000000000..134438386
--- /dev/null
+++ b/sci-chemistry/gamess/Manifest
@@ -0,0 +1,15 @@
+-----BEGIN PGP SIGNED MESSAGE-----
+Hash: SHA1
+
+AUX gamess-20090112.1.gentoo.patch 12259 RMD160 08dea4576f98233af6b36d73fccbe52b8eec4961 SHA1 f24da2cdf997b2d58a7f991111e0555407ce1f3b SHA256 fcaa3aafda7f95b45bbc45d98cb3875048e6b2b3c06730c97492f7b77d120255
+DIST gamess-20090112.1.tar.gz 10823509 RMD160 409aafba9136a441c1524fe30eb1fccdff1f9883 SHA1 4af8dd470700649d32317d8ab57814b010a4403d SHA256 9f7763933479ba8aa730c392af25b8a271152115a0392707786b45871b52f6e0
+EBUILD gamess-20090112.1.ebuild 6454 RMD160 c8a98123d6e7da3cc71d98905830b8324b177673 SHA1 836ee978c25bb5f47dddb3d3894c3834baa7be69 SHA256 4182aa2908ff0f2ebd1e7434f8b6d802b8e744fe21680c6174200ac48f6dd66e
+MISC ChangeLog 7181 RMD160 57ca8856b8e1fb3fddf5d352e5efdf53a35b15b9 SHA1 74d6767eb8bcff4d414ee79333a87eee4553469f SHA256 9cf19d2cefec4f3ec6edf290ca2728ad4b9f409312efff329cd58f27ba8fd5ac
+MISC metadata.xml 264 RMD160 f2d7d7c401f209aec88c85770c5d1fc73ee66c89 SHA1 90b72142265c0cf5b2e2c37f6d14209fc12de279 SHA256 a6dba0fee2e8489ae831c04e7240ee646ac65c2333485a3ae46da9ed000c4d9f
+-----BEGIN PGP SIGNATURE-----
+Version: GnuPG v2.0.10 (GNU/Linux)
+
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diff --git a/sci-chemistry/gamess/files/gamess-20090112.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20090112.1.gentoo.patch
new file mode 100644
index 000000000..be7dd2e2c
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-20090112.1.gentoo.patch
@@ -0,0 +1,360 @@
+diff -urN gamess.orig/comp gamess/comp
+--- gamess.orig/comp	2009-02-20 01:39:06.000000000 +0300
++++ gamess/comp	2009-02-20 01:39:23.000000000 +0300
+@@ -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...
+ #
+@@ -100,9 +100,7 @@
+ #      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  ($TARGET == linux64)      set BLAS3=true
+@@ -1144,7 +1142,7 @@
+ #   The only thing you need to change is the next line.
+ #   Note: you must make the analogous choice in compddi and lked, as well.
+ #
+-    set FORTRAN=g77       # choose from g77, gfortran, ifort, pgf77, f2c
++    set FORTRAN=gentoo-g77       # choose from g77, gfortran, ifort, pgf77, f2c
+ #
+     switch ($FORTRAN)
+ #
+@@ -1163,7 +1161,7 @@
+ #   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
+ #
+@@ -1199,7 +1197,7 @@
+ #      -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 == pcmcv2) set OPT='-O1'  # EFP+CPCM, ala Francois, v4.1.2
+    if (($MODULE == qeigen) || ($MODULE == int2c)) then
+@@ -1229,7 +1227,7 @@
+ #    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
+@@ -1375,12 +1373,12 @@
+ #   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 -f $MODULE.f $MODULE.junk
+diff -urN gamess.orig/compall gamess/compall
+--- gamess.orig/compall	2009-02-20 01:39:06.000000000 +0300
++++ gamess/compall	2009-02-20 01:39:23.000000000 +0300
+@@ -13,8 +13,8 @@
+ #      sgi32,sgi64,sun32,sun64
+ #  2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=gentoo-target
++#chdir /u1/mike/gamess
+ #
+ #  ----- and now the script begins...
+ #
+@@ -150,8 +150,8 @@
+ if ($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 ($TARGET == sun64)      ./comp blas
+@@ -450,7 +450,7 @@
+ #
+ #      optional Nuclear-Electronic Orbital method, using NEO code
+ #
+-set NEO=false
++set NEO=true
+ if ($NEO == true) then
+    ./comp neo
+    ./comp neobas
+diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
+--- gamess.orig/ddi/compddi	2009-02-20 01:39:06.000000000 +0300
++++ gamess/ddi/compddi	2009-02-20 01:39:23.000000000 +0300
+@@ -15,7 +15,7 @@
+ #      linux32,linux64,linux-ia64,mac32,mac64,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
+@@ -537,9 +537,9 @@
+ #
+   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)
+@@ -578,12 +578,12 @@
+ 
+ #        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 -urN gamess.orig/ddi/tools/ddikick/ddikick.c gamess/ddi/tools/ddikick/ddikick.c
+--- gamess.orig/ddi/tools/ddikick/ddikick.c	2009-02-20 01:39:06.000000000 +0300
++++ gamess/ddi/tools/ddikick/ddikick.c	2009-02-20 01:39:23.000000000 +0300
+@@ -105,7 +105,7 @@
+           remoteshell = argv[++i];
+        } else {
+           if((remoteshell = getenv("DDI_RSH")) == NULL) {
+-              remoteshell = (char *) strdup("rsh");
++              remoteshell = (char *) strdup("ssh");
+           }
+        }
+ 
+diff -urN gamess.orig/lked gamess/lked
+--- gamess.orig/lked	2009-02-20 01:39:06.000000000 +0300
++++ gamess/lked	2009-02-20 01:39:23.000000000 +0300
+@@ -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...
+ #
+@@ -299,22 +299,22 @@
+ #
+ 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:
+@@ -344,22 +344,22 @@
+ #  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 ($BLAS == 'blas.o') then
+       echo " "
+diff -urN gamess.orig/runall gamess/runall
+--- gamess.orig/runall	2009-02-20 01:39:07.000000000 +0300
++++ gamess/runall	2009-02-20 01:39:23.000000000 +0300
+@@ -10,7 +10,7 @@
+ #
+ #  Only the following two lines need to be customized:
+ #
+-chdir /u1/mike/gamess
++#chdir /u1/mike/gamess
+ set VERNO=00
+ #
+ #  Loop over all Ntest jobs supplied with GAMESS
+diff -urN gamess.orig/rungms gamess/rungms
+--- gamess.orig/rungms	2009-02-20 01:39:07.000000000 +0300
++++ gamess/rungms	2009-02-20 01:42:12.000000000 +0300
+@@ -55,7 +55,7 @@
+ #       of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
+ #
+ set TARGET=sockets
+-set SCR=/scr/$USER
++set SCR=`pwd`
+ #
+ set JOB=$1      # name of the input file xxx.inp, give only the xxx part
+ set VERNO=$2    # revision number of the executable created by 'lked' step
+@@ -122,17 +122,17 @@
+ #
+ set echo
+ #                        ASCII input files (see explanation above)
+-setenv ERICFMT ~mike/gamess/ericfmt.dat
+-setenv MCPPATH ~mike/gamess/mcpdata
++setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
++setenv MCPPATH /usr/share/gamess/mcpdata
+ setenv  EXTBAS /dev/null
+ setenv  NUCBAS /dev/null
+ #
+-setenv  MAKEFP ~$USER/scr/$JOB.efp
+-setenv   GAMMA ~$USER/scr/$JOB.gamma
+-setenv TRAJECT ~$USER/scr/$JOB.trj
+-setenv RESTART ~$USER/scr/$JOB.rst
++setenv  MAKEFP $SCR/$JOB.efp
++setenv   GAMMA $SCR/$JOB.gamma
++setenv TRAJECT $SCR/$JOB.trj
++setenv RESTART $SCR/$JOB.rst
+ 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
+@@ -308,7 +308,7 @@
+     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
+@@ -426,7 +426,7 @@
+    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 ($os == SunOS)   set GMSPATH=/hf/mike/gamess
+ #       special compilation for Sun E450 uSPARC       (uname also= SunOS)
+@@ -471,33 +471,6 @@
+       set HOSTLIST=(`hostname`)
+    endif
+ #
+-#       2. This is an example of how to run on a 4-way SMP enclosure,
+-#          where all CPUs (aka COREs) are inside a -single- NODE.
+-#          The example is repeated for some nodes we use as 2-way's.
+-   if ($NCPUS > 1) then
+-      switch (`hostname`)
+-         case ti.msg.chem.iastate.edu:
+-         case cd.msg.chem.iastate.edu:
+-         case zn.msg.chem.iastate.edu:
+-         case ni.msg.chem.iastate.edu:
+-         case co.msg.chem.iastate.edu:
+-         case sc.msg.chem.iastate.edu:
+-            if ($NCPUS > 4) set NCPUS=4
+-            set NNODES=1
+-            set HOSTLIST=(`hostname`:cpus=$NCPUS)
+-            breaksw
+-         case se.msg.chem.iastate.edu:
+-         case sb.msg.chem.iastate.edu:
+-         case br.msg.chem.iastate.edu:
+-            if ($NCPUS > 2) set NCPUS=2
+-            set NNODES=1
+-            set HOSTLIST=(`hostname`:cpus=$NCPUS)
+-            breaksw
+-         default:
+-            echo I do not know how to run this node in parallel.
+-            exit 20
+-      endsw
+-   endif
+ #
+ #       3. A phony example, of six uniprocessors (arbitrary names)
+ #          Because they are uniprocessors, we just set NNODES = NCPUS.
+diff -urN gamess.orig/source/zunix.c gamess/source/zunix.c
+--- gamess.orig/source/zunix.c	2009-02-20 01:39:07.000000000 +0300
++++ gamess/source/zunix.c	2009-02-20 01:39:23.000000000 +0300
+@@ -360,6 +360,7 @@
+ #ifdef LINUX32
+ 
+ #include <stdlib.h>
++#include <string.h>
+ int memget_(nwords) int *nwords;
+    { int nbytes;
+      nbytes = (*nwords+2)*8;
+@@ -441,6 +442,7 @@
+ 
+ #include <stdlib.h>
+ #include <malloc.h>
++#include <string.h>
+ 
+ #define FORTINT long
+ 
diff --git a/sci-chemistry/gamess/gamess-20090112.1.ebuild b/sci-chemistry/gamess/gamess-20090112.1.ebuild
new file mode 100644
index 000000000..e9f9d91c9
--- /dev/null
+++ b/sci-chemistry/gamess/gamess-20090112.1.ebuild
@@ -0,0 +1,217 @@
+# 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-20080411.1.ebuild,v 1.2 2008/06/29 08:21:03 tove Exp $
+
+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="${P}.tar.gz"
+
+SLOT="0"
+KEYWORDS="~ppc ~x86 ~amd64"
+IUSE="hardened"
+
+RESTRICT="fetch"
+
+DEPEND="app-shells/tcsh
+	hardened? ( sys-apps/paxctl )
+	virtual/blas"
+
+RDEPEND="${DEPEND}
+	net-misc/openssh"
+
+S="${WORKDIR}/${PN}"
+
+GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
+GAMESS_VERSION="12 JAN 2009 (R1)"
+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() {
+	# 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
+}
diff --git a/sci-chemistry/gamess/metadata.xml b/sci-chemistry/gamess/metadata.xml
new file mode 100644
index 000000000..ed0fef59f
--- /dev/null
+++ b/sci-chemistry/gamess/metadata.xml
@@ -0,0 +1,9 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+	<maintainer>
+		<email>markusle@gentoo.org</email>
+		<name>Markus Dittrich</name>
+	</maintainer>
+	<herd>sci-chemistry</herd>
+</pkgmetadata>