Version bump and removed old ebuilds.

(Portage version: 2.1.7.1/cvs/Linux x86_64)

6 files changed, 67 insertions, 999 deletions

diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
index 033804df4394..6300fdacfa2a 100644
--- a/sci-chemistry/gamess/ChangeLog
+++ b/sci-chemistry/gamess/ChangeLog
@@ -1,6 +1,14 @@
 # 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 1.35 2009/07/07 23:25:08 flameeyes Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.36 2009/10/23 02:56:50 markusle Exp $
+
+*gamess-20090112.3 (23 Oct 2009)
+
+  23 Oct 2009; Markus Dittrich <markusle@gentoo.org>
+  -gamess-20070324.1.ebuild, -files/gamess-20070324.1.gentoo.patch,
+  -gamess-20070324.3.ebuild, -files/gamess-20070324.3.gentoo.patch,
+  -gamess-20070324.6.ebuild, +gamess-20090112.3.ebuild:
+  Version bump and removed old ebuilds.
 
   07 Jul 2009; Diego E. Pettenò <flameeyes@gentoo.org>
   gamess-20090112.1-r1.ebuild:
diff --git a/sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch
deleted file mode 100644
index 4d552d153f7f..000000000000
--- a/sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch
+++ /dev/null
@@ -1,222 +0,0 @@
-diff -Naur gamess/comp gamess-new/comp
---- gamess/comp	2007-03-24 18:21:35.000000000 -0400
-+++ gamess-new/comp	2007-04-17 15:02:02.000000000 -0400
-@@ -12,8 +12,8 @@
- #        sgi32,sgi64,sun32,sun64
- #  2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux32
-+#chdir /u1/mike/gamess
- #
- #    ---- and now the script begins...
- #
-@@ -1112,7 +1112,7 @@
- #   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 ($FORTRAN)
- #
-@@ -1131,7 +1131,7 @@
- #   Pentium II fractionally).  None of these optimizations are used below.
- #
-    case g77:
--   set OPT = '-O2'
-+   set gentoo-OPT = '-O2'
-    if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
-    if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
- #
-@@ -1167,7 +1167,7 @@
- #      -std=legacy  suppresses warnings about use of f77 constructs.
- #
-    case gfortran:
--   set OPT='-O2'
-+   set gentoo-OPT = '-O2'
-    if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
-    if (($MODULE == qeigen) || ($MODULE == int2c)) then
-       mv $MODULE.f $MODULE.junk
-@@ -1194,7 +1194,7 @@
- #    but that may cause certain ifort versions to fail on some files.
- #
-    case ifort:
--   set OPT = '-O3'
-+   set gentoo-OPT = '-O2'
-    if ($MODULE == delocl) set OPT='-O0'  # from Cheol
-    if ($MODULE == zheev)  set OPT='-O0'
-    set echo
-diff -Naur gamess/compall gamess-new/compall
---- gamess/compall	2007-03-24 12:44:31.000000000 -0400
-+++ gamess-new/compall	2007-04-17 15:02:09.000000000 -0400
-@@ -13,8 +13,8 @@
- #      sgi32,sgi64,sun32,sun64
- #  2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux32
-+#chdir /u1/mike/gamess
- #
- #  ----- and now the script begins...
- #
-@@ -412,7 +412,7 @@
- #
- #      optional Nuclear-Electronic Orbital method, using NEO code
- #
--set NEO=false
-+set NEO=true
- if ($NEO == true) then
-    ./comp neo
-    ./comp neobas
-diff -Naur gamess/ddi/compddi gamess-new/ddi/compddi
---- gamess/ddi/compddi	2007-03-19 13:51:55.000000000 -0400
-+++ gamess-new/ddi/compddi	2007-04-17 15:02:48.000000000 -0400
-@@ -15,7 +15,7 @@
- #      linux32,linux64,linux-ia64,mac32,macG5,necsx,
- #      sgi32,sgi64,sun32,sun64
- #
--         set TARGET = ibm64
-+         set TARGET = linux32
- 
- #  2. Choose DDI communication layer, the only legal values are
- #                   sockets,mixed,mpi,shmem,lapi,armci
-@@ -535,9 +535,9 @@
- #
-   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)
-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	2007-04-17 15:03:01.000000000 -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	2007-03-24 12:44:22.000000000 -0400
-+++ gamess-new/lked	2007-04-17 15:04:16.000000000 -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...
- #
-@@ -285,22 +285,22 @@
- #
- 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:
-diff -Naur gamess/runall gamess-new/runall
---- gamess/runall	2007-03-05 16:59:51.000000000 -0500
-+++ gamess-new/runall	2007-04-17 15:04:31.000000000 -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	2007-03-14 18:23:34.000000000 -0400
-+++ gamess-new/rungms	2007-04-17 15:06:23.000000000 -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
-@@ -242,7 +242,7 @@
-     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
-@@ -343,7 +343,7 @@
-    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 ($os == SunOS)   set GMSPATH=/hf/mike/gamess
- #       special compilation for Sun E450 uSPARC       (uname also= SunOS)
diff --git a/sci-chemistry/gamess/files/gamess-20070324.3.gentoo.patch b/sci-chemistry/gamess/files/gamess-20070324.3.gentoo.patch
deleted file mode 100644
index 5e45d60d7605..000000000000
--- a/sci-chemistry/gamess/files/gamess-20070324.3.gentoo.patch
+++ /dev/null
@@ -1,331 +0,0 @@
-diff -Naur gamess/comp gamess-new/comp
---- gamess/comp	2007-07-10 16:00:07.000000000 -0400
-+++ gamess-new/comp	2007-10-27 11:00:48.000000000 -0400
-@@ -12,8 +12,8 @@
- #        sgi32,sgi64,sun32,sun64
- #  2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=gentoo-target
-+#chdir /u1/mike/gamess
- #
- #    ---- and now the script begins...
- #
-@@ -99,9 +99,7 @@
- #      1st is Fedora Core's, 2nd is ASCI download from ORNL, 3rd is Atlas
- #      the names of the latter two files on your system might well be
- #      different from these, edit here and in 'lked' to match your paths.
--if (($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-20070324.1.ebuild b/sci-chemistry/gamess/gamess-20070324.1.ebuild
deleted file mode 100644
index bc9990f100a7..000000000000
--- a/sci-chemistry/gamess/gamess-20070324.1.ebuild
+++ /dev/null
@@ -1,214 +0,0 @@
-# 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 1.10 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.ameslab.gov/GAMESS/GAMESS.html"
-SRC_URI="${P}.tar.gz"
-
-SLOT="0"
-KEYWORDS="~ppc ~x86"
-IUSE="hardened blas"
-
-RESTRICT="fetch"
-
-DEPEND="app-shells/tcsh
-	hardened? ( sys-apps/paxctl )
-	blas? ( virtual/blas )"
-
-RDEPEND="${DEPEND}
-	net-misc/openssh"
-
-S="${WORKDIR}/${PN}"
-
-GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
-GAMESS_VERSION="24 MAR 2007 (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}/${P}.tar.gz"
-	echo
-}
-
-pkg_setup() {
-	fortran_pkg_setup
-
-	# blas and ifc don't go together
-	if use blas && [[ "${FORTRANC}" = "ifc" ]]; then
-		echo
-		ewarn "${PN} can not be compiled with USE=blas and ifc."
-		ewarn "Linking against GAMESS' internal blas instead."
-		echo
-	fi
-}
-
-src_unpack() {
-	unpack ${A}
-
-	# apply LINUX-arch patches to gamess makesfiles
-	epatch "${FILESDIR}"/${P}.gentoo.patch
-
-	# for hardened-gcc let't turn off ssp, since it breakes
-	# a few routines
-	cd "${S}"
-	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
-
-	# use proper blas
-	if ! use blas || [[ "${FORTRANC}" = "ifc" ]]; then
-		sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \
-			-i lked || die "Failed to adjust blas in lked"
-	fi
-
-	# fix up GAMESS' linker script;
-	sed -e "s/gentoo-g77/${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/gamess-20070324.3.ebuild b/sci-chemistry/gamess/gamess-20070324.3.ebuild
deleted file mode 100644
index 188587eea5d0..000000000000
--- a/sci-chemistry/gamess/gamess-20070324.3.ebuild
+++ /dev/null
@@ -1,217 +0,0 @@
-# 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 1.4 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.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() {
-	# 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/gamess-20070324.6.ebuild b/sci-chemistry/gamess/gamess-20090112.3.ebuild
index e64a2927a1f0..ec64a9167307 100644
--- a/sci-chemistry/gamess/gamess-20070324.6.ebuild
+++ b/sci-chemistry/gamess/gamess-20090112.3.ebuild
@@ -1,17 +1,24 @@
-# Copyright 1999-2008 Gentoo Foundation
+# 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-20070324.6.ebuild,v 1.2 2008/06/29 08:21:03 tove Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.3.ebuild,v 1.1 2009/10/23 02:56:50 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"
+HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
+SRC_URI="
+		${P}.tar.gz
+		qmmm-tinker? ( tinker.tar.Z )"
 
 SLOT="0"
-KEYWORDS="~ppc ~x86 ~amd64"
-IUSE="hardened"
+# NOTE: PLEASE do not stabilize gamess. It does not make sense
+# since the tarball has fetch restrictions and upstream only
+# provides the latest version. In other words: As soon as a
+# new version comes out the stable version will be useless since
+# users can not get at the tarball any more.
+KEYWORDS="~amd64 ~ppc ~x86"
+IUSE="hardened qmmm-tinker"
 
 RESTRICT="fetch"
 
@@ -25,16 +32,20 @@ RDEPEND="${DEPEND}
 S="${WORKDIR}/${PN}"
 
 GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
-GAMESS_VERSION="24 MAR 2007 (R3)"
+GAMESS_VERSION="12 JAN 2009 (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"
+	elog "Please download ${PN}-current.tar.gz from"
+	elog "${GAMESS_DOWNLOAD}."
+	elog "Be sure to select the version ${GAMESS_VERSION} tarball!!"
+	elog "Then move the tarball to"
+	elog "${DISTDIR}/${P}.tar.gz"
+	if use qmmm-tinker ; then
+		elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z"
+		elog "and place tinker.tar.Z to ${DISTDIR}"
+	fi
 	echo
 }
 
@@ -45,13 +56,24 @@ pkg_setup() {
 	if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]];
 		then die "You will need gfortran to compile gamess on amd64"
 	fi
+
+	if use qmmm-tinker; then
+		einfo "By default MM subsistem is restricted to 1000 atoms"
+		einfo "if you want larger MM subsystems then you should set"
+		einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf"
+		ebeep 5
+	fi
 }
 
 src_unpack() {
 	unpack ${A}
 
+	if use qmmm-tinker; then
+		mv tinker gamess/ || die "failed to move tinker directory"
+	fi
+
 	# apply LINUX-arch patches to gamess makesfiles
-	epatch "${FILESDIR}"/${PN}-20070324.3.gentoo.patch
+	epatch "${FILESDIR}"/${PN}-20090112.1.gentoo.patch
 
 	# select arch
 	# NOTE: please leave lked alone; it should be good as is!!
@@ -75,7 +97,22 @@ src_unpack() {
 	# enable NEO
 	sed -e "s:NEO=false:NEO=true:" -i compall lked || \
 		die "Failed to enable NEO code"
-
+	# enable GAMESS-qmmm
+	if use qmmm-tinker; then
+		sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \
+			die "Failed to enable TINKER code"
+		if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then
+			einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000"
+		else
+			einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM"
+			sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \
+			 -i tinker/sizes.i \
+			 || die "Setting QMMM_GAMESS_MAXMM failed"
+			sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \
+			 -i source/inputb.src \
+			 || die "Setting QMMM_GAMESS_MAXMM failed"
+		fi
+	fi
 	# greate proper activate sourcefile
 	cp "./tools/actvte.code" "./tools/actvte.f" || \
 		die "Failed to create actvte.f"
@@ -169,6 +206,13 @@ src_install() {
 	insinto /usr/share/${PN}/mcpdata
 	doins mcpdata/* || die "Failed installing mcpdata"
 
+	# install tinker params in case of qmmm
+	if use qmmm-tinker ; then
+			dodoc tinker/simomm.doc || die "Failed installing docs"
+			insinto /usr/share/${PN}
+			doins -r tinker/params || die "Failed to install Tinker params"
+	fi
+
 	# 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