[sci-chemistry/gamess] make it build with new buildsystem

Package-Manager: portage-2.2_rc67/cvs/Linux x86_64

4 files changed, 433 insertions, 31 deletions

diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
index 1c838dcd01ae..4046cab4bb0f 100644
--- a/sci-chemistry/gamess/ChangeLog
+++ b/sci-chemistry/gamess/ChangeLog
@@ -1,6 +1,10 @@
 # ChangeLog for sci-chemistry/gamess
 # Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.40 2010/05/24 12:38:11 alexxy Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.41 2010/05/30 07:00:00 alexxy Exp $
+
+  30 May 2010; Alexey Shvetsov <alexxy@gentoo.org> gamess-20100325.2.ebuild,
+  +files/gamess-20100325.2.gentoo.patch:
+  make it build with new buildsystem
 
 *gamess-20100325.2 (24 May 2010)
 
diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest
index b2eca0615814..0ff3ac969bef 100644
--- a/sci-chemistry/gamess/Manifest
+++ b/sci-chemistry/gamess/Manifest
@@ -3,6 +3,7 @@ Hash: SHA1
 
 AUX gamess-20080411.1.gentoo.patch 12549 RMD160 531faefa0d45a8d249c089aec8138783406563e5 SHA1 c8a93487889528d74384096562398f5096a76f5c SHA256 7df4e4c70da0a9029043c86a4607bbc58f35cf4e34994df393e02dcd3ac7f2b5
 AUX gamess-20090112.1.gentoo.patch 12259 RMD160 08dea4576f98233af6b36d73fccbe52b8eec4961 SHA1 f24da2cdf997b2d58a7f991111e0555407ce1f3b SHA256 fcaa3aafda7f95b45bbc45d98cb3875048e6b2b3c06730c97492f7b77d120255
+AUX gamess-20100325.2.gentoo.patch 14433 RMD160 a345680d637683e348d5838c04c949495bb230b9 SHA1 cbe5b1621b89eaeb184f7bd1dbf72c3ccd98b39c SHA256 1f3661a3ffaa69f7dadd82087d06c5f4e237d1ee77f701d3178ba04d9b9ee50b
 DIST gamess-20080411.1.tar.gz 10301653 RMD160 9742a676cc2da693fff78594cdc0edf0f380a2de SHA1 8e0e01b255ebad8e2fd9b2012248648a11212b5c SHA256 493a99448afc6de15b6f054b702c6e67646e020cfee551aca0ef48a374fc6d05
 DIST gamess-20090112.1.tar.gz 10823509 RMD160 409aafba9136a441c1524fe30eb1fccdff1f9883 SHA1 4af8dd470700649d32317d8ab57814b010a4403d SHA256 9f7763933479ba8aa730c392af25b8a271152115a0392707786b45871b52f6e0
 DIST gamess-20090112.3.tar.gz 11000803 RMD160 8bb155885d9a1264a894b72004d9662c3c4a0cd4 SHA1 4c0cd9a50d422b2e4462cbef83902b9a34e548a9 SHA256 0502c216c792a1c0fcebd6d3955f0feaeb4f9295b75cf0cb3af04c3516cec0bd
@@ -13,13 +14,13 @@ EBUILD gamess-20090112.1-r1.ebuild 7710 RMD160 995cba9091add3c04f49643745d1afccc
 EBUILD gamess-20090112.1.ebuild 6456 RMD160 f26f2ccab0b5c230da6be09efd017555f6a815be SHA1 3ff4edc79c03d71f457101616b2ace00c4b0c066 SHA256 5674413ba5f411e9a5cde75677387c87fdf62d8f0eb65ddbf7b2e136807ffefa
 EBUILD gamess-20090112.3-r1.ebuild 8851 RMD160 3c6d7c66b0bbf2f4cc42d5ed04117bd19b063e3d SHA1 616a0eaccb9b080250524da2d3571ee255cb0d95 SHA256 5446ab8819c515b4d4d0f208985439bc1febe6811e041d1206e5c513ed35e44a
 EBUILD gamess-20090112.3.ebuild 8092 RMD160 3ed0193d970f44ee1ad69008f1dbd687bd80db08 SHA1 bd4939fbf4d0752926b3b4c729d6cd0e8204edde SHA256 2bb1b4d791156fc28f562a871ed035eb950e59c182f247778e736bdb79480347
-EBUILD gamess-20100325.2.ebuild 9705 RMD160 58b7197552a8cfe70080bda2aca78348138b77a2 SHA1 58757e1b599f82c136a9c37f6e538902dd5d5689 SHA256 4acd565576fe200dfe4557121f46525954ee07ec4da0ceb0226420009fab9413
-MISC ChangeLog 8679 RMD160 8dc6e8291e0518ee043430930793487ba65f39ff SHA1 af9567e947c1a0a2b462e8f85a86e729a59992e9 SHA256 b819d045f4b6570fa9dbdaf971ed16bcb0e0871e998f7e7d43d25113f6a389e1
+EBUILD gamess-20100325.2.ebuild 9884 RMD160 3fe9fc6609f01de69110ef038852f58b08f65c56 SHA1 38a8d9bfd99c3fc8afdc0f3b8df2ad138926581b SHA256 26dc59dad62af06014a267be16604e0acdf5ed019db7c6dcd243d2a05cc74945
+MISC ChangeLog 8835 RMD160 c305e6c4678a71edd9edcf333ded0a19c128c71f SHA1 4b7ddaa63ee7df6fa6446cd64a1798ac6ad093eb SHA256 39ce4ca96df3bc4c652273bc008c3b9d1383f00d0c54b9fe249fd0527965b0f5
 MISC metadata.xml 432 RMD160 36785f37503fb3d7ab09a459d5c146ba9f2639c5 SHA1 3e7483cf552e4946b0791b97f40fae541c8ee1aa SHA256 bcc821dc1c54441f16d9b763e7dd172cc8a1f9b51a6e93fa9af5dc2fa56f3e8d
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diff --git a/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch b/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch
new file mode 100644
index 000000000000..3113c1b95e09
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch
@@ -0,0 +1,388 @@
+diff -urN gamess.orig/comp gamess/comp
+--- gamess.orig/comp	2010-05-04 22:11:54.000000000 +0400
++++ gamess/comp	2010-05-30 03:46:52.000000000 +0400
+@@ -1336,7 +1336,7 @@
+ #   g77 does not support FORTRAN logical units above 99, or 128 bit math.
+ #
+    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
+    if (($MODULE == qeigen) || ($MODULE == int2c)) then
+@@ -1366,7 +1366,7 @@
+ #      -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
+@@ -1392,7 +1392,7 @@
+ #    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
+@@ -1504,7 +1504,7 @@
+ 
+    case gfortran:
+ #           -finit-real=<zero|inf|-inf|nan>  could be interesting debug opt
+-      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 $MODULE.junk
+@@ -1533,7 +1533,7 @@
+ #     -WB means warn but don't fail on out-of-bounds array references
+ #     -ftz flushes underflow results to zero
+ #
+-      set OPT = '-O2'
++      set gentoo-OPT = '-O2'
+       if ($MODULE == guess)  set OPT='-O0' # 10.0, exam39
+       if ($MODULE == locpol) set OPT='-O1' # 10.0, makefp/gmres
+       if ($MODULE == morokm) set OPT='-O0' # Jan Fredin
+diff -urN gamess.orig/compall gamess/compall
+--- gamess.orig/compall	2010-05-11 23:22:04.000000000 +0400
++++ gamess/compall	2010-05-30 03:46:16.000000000 +0400
+@@ -84,15 +84,14 @@
+    endif
+ endif
+ if ($TARGET == linux32)      set extraflags='-DLINUX32'
+-if ($TARGET == linux64)      then
++if ($TARGET == linux64) then
++	set chip=`uname -m`
+ #      Ubuntu uses the non-standard -m flag, its -p replies "unknown"
+-                         set chip=`uname -p`
+-   if ($chip == unknown) set chip=`uname -m`
+-   if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
+-   if ($chip == ia64)   set extraflags='-DLINUX64'  # this always 64 bits
++   	if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
++   	if ($chip == ia64)   set extraflags='-DLINUX64'  # this always 64 bits
+ endif
+ if ($TARGET == mac32)        set extraflags='-DLINUX32'
+-if ($TARGET == mac64)    set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
++if ($TARGET == mac64)        set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
+ if ($TARGET == necsx)        set extraflags='-DNECSX -size_t64'
+ if ($TARGET == sgi32)        set extraflags='-DSGI32 -n32'
+ if ($TARGET == sgi64)        set extraflags='-DSGI64 -64'
+diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
+--- gamess.orig/ddi/compddi	2010-05-10 17:34:25.000000000 +0400
++++ gamess/ddi/compddi	2010-05-30 03:46:16.000000000 +0400
+@@ -640,7 +640,7 @@
+ 
+      set FORTRAN=$GMS_FORTRAN   # might be g77, gfortran, ifort, pgf77, f2c
+ 
+-     set CC = 'gcc'
++     set gentoo-CC = 'gcc'
+      set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
+      set CLIBS  = "-lpthread"
+ 
+@@ -693,7 +693,7 @@
+                              set ARCH='-m64'
+      if (`uname -p` == ia64) set ARCH=''
+ 
+-     set CC = 'gcc'
++     set gentoo-CC = 'gcc'
+      set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
+      set CLIBS  = "-lpthread"
+ 
+diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
+--- gamess.orig/ddi/kickoff/ddikick.c	2008-05-06 14:16:12.000000000 +0400
++++ gamess/ddi/kickoff/ddikick.c	2010-05-30 03:46:16.000000000 +0400
+@@ -105,7 +105,7 @@
+           remoteshell = argv[++i];
+        } else {
+           if((remoteshell = getenv("DDI_RSH")) == NULL) {
+-              remoteshell = (char *) strdup("rsh");
++              remoteshell = (char *) strdup("ssh");
+           }
+        }
+ 
+diff -urN gamess.orig/lked gamess/lked
+--- gamess.orig/lked	2010-05-06 22:00:32.000000000 +0400
++++ gamess/lked	2010-05-30 03:46:16.000000000 +0400
+@@ -61,7 +61,7 @@
+ #
+ #   optional Nuclear-Electronic Orbital method, using NEO code
+ #   neostb.o is dummy substitute from the standard GAMESS distribution.
+-set NEO=false
++set NEO=true
+ if ($NEO == true) then
+    set NEOOBJ="neo.o   neobas.o neocas.o neoden.o neofci.o"
+    set NEOOBJ="$NEOOBJ neog2a.o neog2b.o neog2c.o neogrd.o"
+@@ -372,17 +372,17 @@
+    switch ($GMS_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 FORTLIBS=' '
+         breaksw
+      case gfortran:
+         set LDR='gfortran'
+-        set LDOPTS=' '
++        set gentoo-LDOPTS=' '
+         set FORTLIBS=' '
+         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 FORTLIBS='-Vaxlib'
+         breaksw
+      case pgf77:
+@@ -392,7 +392,7 @@
+         breaksw
+      case f2c:
+         set LDR='gcc'
+-        set LDOPTS=' '
++        set gentoo-LDOPTS=' '
+         set FORTLIBS='-lf2c -lm'
+         breaksw
+      default:
+@@ -441,12 +441,7 @@
+       #     If the ATLAS comes with static libraries, link to them
+       #     so that only the compile node has to have the libraries.
+       #     Otherwise, attempt a link against shared object libs.
+-      if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
+-         set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
+-         set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
+-      else
+-         set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
+-      endif
++      set MATHLIBS=`pkg-config --libs blas`
+       set BLAS=' '
+       breaksw
+ 
+@@ -480,12 +475,12 @@
+    switch ($GMS_FORTRAN)
+       case gfortran:
+          set LDR='gfortran'
+-         set LDOPTS=' '
++         set gentoo-LDOPTS=' '
+          set FORTLIBS=' '
+          breaksw
+       case ifort:
+          set LDR='ifort'
+-         set LDOPTS='-i8'  # -Wl,-M generates a load map
++         set gentoo-LDOPTS=' '  # -Wl,-M generates a load map
+ #            this auxiliary library seems to have disappeared in ifort 10
+          set FORTLIBS=' '
+          if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
+@@ -551,12 +546,7 @@
+       #     If the ATLAS comes with static libraries, link to them
+       #     so that only the compile node has to have the libraries.
+       #     Otherwise, attempt a link against shared object libs.
+-      if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
+-         set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
+-         set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
+-      else
+-         set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
+-      endif
++      set MATHLIBS=`pkg-config --libs blas`
+       set BLAS=' '
+       breaksw
+ 
+diff -urN gamess.orig/runall gamess/runall
+--- gamess.orig/runall	2009-02-28 02:57:18.000000000 +0300
++++ gamess/runall	2010-05-30 03:46:16.000000000 +0400
+@@ -10,7 +10,6 @@
+ #
+ #  Only the following two lines need to be customized:
+ #
+-chdir /u1/mike/gamess
+ set VERNO=00
+ #
+ #  Loop over all Ntest jobs supplied with GAMESS
+@@ -27,7 +26,7 @@
+      gms -v $VERNO -q ti -l exam$NUM.log exam$NUM
+      sleep 5
+   else
+-     ./rungms exam$NUM $VERNO 1  >&  exam$NUM.log
++     rungms exam$NUM $VERNO 1  >&  exam$NUM.log
+   endif
+   @ i++
+ end
+diff -urN gamess.orig/rungms gamess/rungms
+--- gamess.orig/rungms	2010-05-06 23:08:56.000000000 +0400
++++ gamess/rungms	2010-05-30 03:46:16.000000000 +0400
+@@ -55,7 +55,7 @@
+ #       one for LoadLeveler "ll-gms" on the IBM SP line.
+ #
+ 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
+@@ -311,7 +311,7 @@
+     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
+@@ -439,7 +439,7 @@
+    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 ($os == SunOS)   set GMSPATH=/hf/mike/gamess
+ #       special compilation for Sun E450 uSPARC       (uname also= SunOS)
+@@ -485,67 +485,6 @@
+       set NNODES=1
+       set HOSTLIST=(`hostname`)
+    endif
+-#
+-#       2. This is an example of how to run on a 4-way SMP enclosure,
+-#          where all CPUs (aka COREs) are inside a -single- NODE.
+-#          The example is repeated for some nodes we use as 2-way's.
+-   if ($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 pb.msg.chem.iastate.edu:
+-         case bi.msg.chem.iastate.edu:
+-         case po.msg.chem.iastate.edu:
+-         case at.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.
+-#          Since their names never change, we just can just specify them.
+-#          Note that we can use a short name like 'bb' if and only if 
+-#          system name resolution can map them onto the true host names.
+-   if (`hostname` == aa.msg.chem.iastate.edu) then
+-      set NNODES=$NCPUS
+-      set HOSTLIST=(aa bb cc dd ee ff)
+-   endif
+-#
+-#       4. An example of 16 uniprocessor boxes in a Beowulf-type cluster.
+-#          Because they are uniprocessors, we just set NNODES = NCPUS.
+-#          Their host names fall into the pattern fly1 to fly16,
+-#          which we can turn into a HOSTLIST with a small loop.
+-   if (`hostname` == fly1.fi.ameslab.gov) then
+-      set NNODES=$NCPUS
+-      set HOSTLIST=()
+-      set nmax=$NCPUS
+-      if ($nmax > 16) set nmax=16
+-      @ CPU=1
+-      while ($CPU <= $nmax)
+-         set HOSTLIST=($HOSTLIST fly$CPU)
+-         @ CPU++
+-      end
+-      unset $CPU
+-   endif
+-#
+-#       5. Scalable Computing Lab's clusters running PBS batch queues.
+ #          Here the task is to manipulate the dynamically assigned host
+ #          names into the HOSTLIST string for the kickoff program,
+ #          and to request the host name of the fast network adapters.
+@@ -554,8 +493,6 @@
+ #
+ #         The IBM cluster has two Gigabit adapters in each 4-way SMP,
+ #         while the AXP cluster is based on a Myrinet network.
+-      if (`uname` == AIX)   set NETEXT=".gig,.gig2"
+-      if (`uname` == Linux) set NETEXT=".myri"
+ #
+ #         repeated host names in the PBS host file indicate being assigned
+ #         CPUs in the same SMP enclosure, which we must count up correctly.
+@@ -586,12 +523,11 @@
+       @ NNODES = 1
+       @ NSMPCPU = 1
+       set spacer1=":cpus="
+-      set spacer2=":netext="
+       while($IPROC <= $nmax)
+          set MYPROC=`sed -n -e "$IPROC p" $PBS_NODEFILE`
+          set MYPROC=`echo $MYPROC | awk '{split($0,a,"."); print a[1]}'`
+          if($MYPROC != $MYNODE) then
+-            set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT)
++            set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU)
+             set MYNODE=$MYPROC
+             @ NSMPCPU = 0
+             @ NNODES++
+@@ -599,13 +535,13 @@
+          @ IPROC++
+          @ NSMPCPU++
+       end
+-      set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT)
++      set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU)
+    endif
+ #
+ #        we have now finished setting up a correct HOSTLIST.
+ #        uncomment the next two if you are doing script debugging.
+-#--echo "The generated host list is"
+-#--echo $HOSTLIST
++  echo "The generated host list is"
++  echo $HOSTLIST
+ #
+ 
+ #
+diff -urN gamess.orig/tools/checktst/checktst gamess/tools/checktst/checktst
+--- gamess.orig/tools/checktst/checktst	2008-12-30 18:33:09.000000000 +0300
++++ gamess/tools/checktst/checktst	2010-05-30 03:46:16.000000000 +0400
+@@ -3,11 +3,6 @@
+ # Compare the results of GAMESS sample jobs to pre-stored correct values.
+ # This script can be executed from any directory with write permissions.
+ # Written by D. G. Fedorov, AIST, July 20, 2004.
+-#
+-# Only the path name in the very next line needs to be customized.
+-#
+-set GMSPATH=~/gamess
+-
+ # The Ntest outputs are assumed to be named exam01.log, exam02.log, ...
+ # but the user will be allowed to specify the directory containing them.
+ #
diff --git a/sci-chemistry/gamess/gamess-20100325.2.ebuild b/sci-chemistry/gamess/gamess-20100325.2.ebuild
index ebd202b339ff..26e599cc3632 100644
--- a/sci-chemistry/gamess/gamess-20100325.2.ebuild
+++ b/sci-chemistry/gamess/gamess-20100325.2.ebuild
@@ -1,6 +1,6 @@
 # Copyright 1999-2010 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20100325.2.ebuild,v 1.2 2010/05/24 12:42:17 alexxy Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20100325.2.ebuild,v 1.3 2010/05/30 07:00:00 alexxy Exp $
 
 EAPI="2"
 
@@ -94,7 +94,7 @@ src_unpack() {
 
 src_prepare() {
 	# apply LINUX-arch patches to gamess makesfiles
-	epatch "${FILESDIR}"/${PN}-20090112.1.gentoo.patch
+	epatch "${FILESDIR}"/${P}.gentoo.patch
 	# select arch
 	# NOTE: please leave lked alone; it should be good as is!!
 	cd "${S}"
@@ -104,9 +104,6 @@ src_prepare() {
 	else
 		active_arch="linux32";
 	fi
-	sed -e "s:gentoo-target:${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
@@ -142,15 +139,27 @@ src_prepare() {
 			 -i source/inputb.src \
 			 || die "Setting QMMM_GAMESS_MAXMM failed"
 		fi
-		sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \
-			-i tinker/sizes.i \
-			|| die "Setting QMMM_GAMESS_MAXCLASS failed"
-		sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \
-			-i tinker/sizes.i \
-			|| die "Setting QMMM_GAMESS_MAXCTYP failed"
-		sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \
-			-i tinker/sizes.i \
-			|| die "Setting QMMM_GAMESS_MAXHESS failed"
+		if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then
+			einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250"
+		else
+			sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \
+				-i tinker/sizes.i \
+				|| die "Setting QMMM_GAMESS_MAXCLASS failed"
+		fi
+		if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then
+			einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500"
+		else
+			sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \
+				-i tinker/sizes.i \
+				|| die "Setting QMMM_GAMESS_MAXCTYP failed"
+		fi
+		if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then
+			einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000"
+		else
+			sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \
+				-i tinker/sizes.i \
+				|| die "Setting QMMM_GAMESS_MAXHESS failed"
+		fi
 	fi
 	# greate proper activate sourcefile
 	cp "./tools/actvte.code" "./tools/actvte.f" || \
@@ -167,33 +176,33 @@ src_prepare() {
 	# specific stuff
 	if [[ "${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}'/" \
+	sed -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"
+	# Creating install.info
+	cat > install.info <<-EOF
+	#!/bin/csh
+	setenv GMS_PATH $WORKDIR/gamess
+	setenv GMS_TARGET $active_arch
+	setenv GMS_FORTRAN $FORTRANC
+	setenv GMS_MATHLIB atlas
+	setenv GMS_MATHLIB_PATH  /usr/$(get_libdir)/atlas
+	setenv GMS_DDI_COMM sockets
+	EOF
 
-	# 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() {