Update to 20070524.3.

8 files changed, 93 insertions, 103 deletions

diff --git a/science/gamess/Makefile b/science/gamess/Makefile
index c56fada83a7d..2a376ab54ddf 100644
--- a/science/gamess/Makefile
+++ b/science/gamess/Makefile
@@ -6,18 +6,18 @@
 #
 
 PORTNAME=	gamess
-PORTVERSION=    ${SNAPDATE}.4
+PORTVERSION=    ${SNAPDATE}
 CATEGORIES=	science
 MASTER_SITES=   #http://www.msg.ameslab.gov/GAMESS/GAMESS.html
 DISTNAME=	gamess-current
-DIST_SUBDIR=	${PORTNAME}.${PORTVERSION}
+DIST_SUBDIR=	${PORTNAME}/${PORTVERSION}
 
 MAINTAINER=	maho@FreeBSD.org
 COMMENT=	A freely obtainable ab-initio molecular orbital calculation program
 
 USE_GMAKE=	yes
 WRKSRC=         ${WRKDIR}/gamess
-SNAPDATE=	20060907
+SNAPDATE=	20070524.3
 
 USE_FORTRAN=   yes
 
@@ -84,14 +84,13 @@ pre-build:
 	@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-i386+g' ${WRKSRC}/lked
 .endif
 	@${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
-			      s+%%PREFIX%%+${PREFIX}+g ; \
+			      s+%%LOCALBASE%%+${LOCALBASE}+g ; \
 			      s+%%LIBSVM%%+${LIBSVM}+g ; \
 			      s+%%LIBG2C%%+${LIBG2C}+g ; \
 			      s+%%BLAS%%+${BLAS}+g ; \
 			      s+%%PTHREAD_LIBS%%+${PTHREAD_LIBS}+g' \
 			 ${WRKSRC}/lked
 	@${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
-			      s+%%PREFIX%%+${PREFIX}+g ; \
 			      s+%%FFLAGS%%+${FFLAGS}+g ; \
 			      s+%%FORTRAN%%+${FORTRAN}+g' \
 			 ${WRKSRC}/comp
diff --git a/science/gamess/distinfo b/science/gamess/distinfo
index fb7529cf7820..42c42f2fe587 100644
--- a/science/gamess/distinfo
+++ b/science/gamess/distinfo
@@ -1,3 +1,3 @@
-MD5 (gamess.20060907.4/gamess-current.tar.gz) = 1f31f0c02dd8f87cdeec37e9ebfd9d48
-SHA256 (gamess.20060907.4/gamess-current.tar.gz) = 8361f50e18ce5301e42375f820d8c41297ca1639fe02441c0a376b19d5e61ea9
-SIZE (gamess.20060907.4/gamess-current.tar.gz) = 7864905
+MD5 (gamess/20070524.3/gamess-current.tar.gz) = 566fbdb5890abe2c04d1b5458400405b
+SHA256 (gamess/20070524.3/gamess-current.tar.gz) = c9650cca2c2f7b5973636d4d49f907fc5f975f430b0f78dd7d2ee2d83109900d
+SIZE (gamess/20070524.3/gamess-current.tar.gz) = 8219816
diff --git a/science/gamess/files/patch-comp b/science/gamess/files/patch-comp
index dcc1071907c3..226790fde116 100644
--- a/science/gamess/files/patch-comp
+++ b/science/gamess/files/patch-comp
@@ -1,11 +1,11 @@
---- comp.orig	Tue Nov  7 00:17:54 2006
-+++ comp	Fri Mar  9 10:44:49 2007
-@@ -8,11 +8,11 @@
- #  1. Choose your machine, the legal values for TARGET are
- #      amd64,axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
- #      fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
--#      linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
-+#      linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64,freebsd-amd64,freebsd-i386
+--- comp.orig	Wed Jul 11 05:00:07 2007
++++ comp	Thu Aug  2 11:09:35 2007
+@@ -9,11 +9,11 @@
+ #        axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
+ #        fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
+ #        linux32,linux64,linux-ia64,mac32,macG5,necsx,
+-#        sgi32,sgi64,sun32,sun64
++#        sgi32,sgi64,sun32,sun64,freebsd-amd64,freebsd-i386
  #  2. Choose your GAMESS directory tree.
  #
 -set TARGET=ibm64
@@ -15,18 +15,17 @@
  #
  #    ---- and now the script begins...
  #
-@@ -31,6 +31,9 @@
- #
- set OK=false
- if ($TARGET == amd64)      set OK=true
+@@ -49,6 +49,8 @@
+ if ($TARGET == linux32)    set OK=true
+ if ($TARGET == linux64)    set OK=true
+ if ($TARGET == linux-ia64) set OK=true
 +if ($TARGET == freebsd-amd64) set OK=true
 +if ($TARGET == freebsd-i386)  set OK=true
-+if ($TARGET == sun64)      set OK=true
- if ($TARGET == axp64)      set OK=true
- if ($TARGET == compaq-sc)  set OK=true
- if ($TARGET == cray-pvp)   set OK=true
-@@ -115,6 +118,8 @@
- endif
+ if ($TARGET == mac32)      set OK=true
+ if ($TARGET == macG5)      set OK=true
+ if ($TARGET == necsx)      set OK=true
+@@ -108,6 +110,8 @@
+ if  ($TARGET == linux-ia64)   set BLAS3=true
  if  ($TARGET == mac32)        set BLAS3=true
  if  ($TARGET == macG5)        set BLAS3=true
 +if  ($TARGET == freebsd-i386) set BLAS3=true
@@ -34,27 +33,27 @@
  if  ($TARGET == sgi32)        set BLAS3=true
  if  ($TARGET == sgi64)        set BLAS3=true
  if (($TARGET == sun32) && (-e /opt/SUNWspro/lib/libsunperf.so)) set BLAS3=true
-@@ -493,6 +498,19 @@
+@@ -491,6 +495,19 @@
     if ($MODULE == iolib)  setenv MACHIN '*UNX'
-    if ($MODULE == unport) setenv MACHIN '*F2C'
+    if ($MODULE == unport) setenv MACHIN '*INT'
  endif
 +if ($TARGET == freebsd-amd64) then
 +                          setenv MACHIN '*I64'
 +   if ($MODULE == ddi)    setenv MACHIN '*SOC'
 +   if ($MODULE == iolib)  setenv MACHIN '*UNX'
-+   if ($MODULE == unport) setenv MACHIN '*AMD'
++   if ($MODULE == unport) setenv MACHIN '*L64'
 +endif
 +if ($TARGET == freebsd-i386) then
 +                          setenv MACHIN '*I32'
 +   if ($MODULE == ddi)    setenv MACHIN '*SOC'
 +   if ($MODULE == iolib)  setenv MACHIN '*UNX'
-+   if ($MODULE == unport) setenv MACHIN '*F2C'
++   if ($MODULE == unport) setenv MACHIN '*L32'
 +endif
 +
  if (($TARGET == mac32) || ($TARGET == macG5)) then
                            setenv MACHIN '*I32'
     if ($MODULE == ddi)    setenv MACHIN '*SOC'
-@@ -1630,6 +1648,236 @@
+@@ -1738,6 +1755,236 @@
  #--   f77 -c $OPT -stackvar $MODULE.f
  #--   unset echo
  #--endif
diff --git a/science/gamess/files/patch-compall b/science/gamess/files/patch-compall
index 1b9212db8834..47879c424f88 100644
--- a/science/gamess/files/patch-compall
+++ b/science/gamess/files/patch-compall
@@ -1,11 +1,11 @@
---- compall.orig	Mon Nov 20 08:02:49 2006
-+++ compall	Thu Mar  8 17:19:25 2007
-@@ -9,11 +9,11 @@
- #  1. Choose your machine, the legal values for TARGET are
- #      amd64,axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
+--- compall.orig	Wed Jul 11 05:00:13 2007
++++ compall	Thu Aug  2 11:11:44 2007
+@@ -10,11 +10,11 @@
+ #      axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
  #      fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
--#      linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
-+#      linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64,freebsd-i386,freebsd-amd64
+ #      linux32,linux64,linux-ia64,mac32,macG5,necsx,
+-#      sgi32,sgi64,sun32,sun64
++#      sgi32,sgi64,sun32,sun64,freebsd-i386,freebsd-amd64
  #  2. Choose your GAMESS directory tree.
  #
 -set TARGET=ibm64
@@ -15,17 +15,21 @@
  #
  #  ----- and now the script begins...
  #
-@@ -67,9 +67,13 @@
- if  ($TARGET == ibm-bg)     set CCOMP='/opt/ibmcmp/vac/7.0/bin/blrts_xlc'
- if  ($TARGET == linux-ia64) set CCOMP=gcc
- if  ($TARGET == necsx)      set CCOMP=c++
+@@ -69,6 +69,8 @@
+ if  ($TARGET == linux64)    set CCOMP='gcc'
+ if  ($TARGET == linux-ia64) set CCOMP='gcc'
+ if  ($TARGET == necsx)      set CCOMP='c++'
 +if  ($TARGET == freebsd-amd64) set CCOMP=%%CC%%
 +if  ($TARGET == freebsd-i386)  set CCOMP=%%CC%%
  #
  unset extraflags
- if ($TARGET == amd64)        set extraflags='-DLINUX64 -m64'
+ if ($TARGET == axp64)        set extraflags='-DCOMPAQ'
+@@ -98,6 +100,8 @@
+    if (`uname -p` == x86_64) set extraflags='-DLINUX64 -m64'
+    if (`uname -p` == ia64)   set extraflags='-DLINUX64'  # its always 64 bits
+ endif
 +if ($TARGET == freebsd-amd64) set extraflags='-DLINUX64 -m64'
 +if ($TARGET == freebsd-i386)  set extraflags='-DLINUX32'
- if ($TARGET == axp64)        set extraflags='-DCOMPAQ'
- if ($TARGET == compaq-sc)    set extraflags='-DCOMPAQ'
- if ($TARGET == cray-pvp)     set extraflags='-DCRAY'
+ if ($TARGET == mac32)        set extraflags='-DLINUX32'
+ if ($TARGET == macG5)        set extraflags='-DLINUX32'
+ if ($TARGET == necsx)        set extraflags='-DNECSX -size_t64'
diff --git a/science/gamess/files/patch-compddi b/science/gamess/files/patch-compddi
index 8b94e90ed62a..8e25bd94c53c 100644
--- a/science/gamess/files/patch-compddi
+++ b/science/gamess/files/patch-compddi
@@ -1,18 +1,18 @@
---- ddi/compddi.orig	Wed Aug 30 22:34:15 2006
-+++ ddi/compddi	Fri Mar  9 10:28:28 2007
-@@ -12,9 +12,9 @@
- #  1. Choose your machine, the legal values for TARGET are
- #      amd64,axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
+--- ddi/compddi.orig	Wed Jul 11 05:01:19 2007
++++ ddi/compddi	Thu Aug  2 11:13:19 2007
+@@ -13,9 +13,9 @@
+ #      axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
  #      fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
--#      linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
-+#      linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64,freebsd-i386,freebsd-amd64
+ #      linux32,linux64,linux-ia64,mac32,macG5,necsx,
+-#      sgi32,sgi64,sun32,sun64
++#      sgi32,sgi64,sun32,sun64,freebsd-i386,freebsd-amd64
  #
 -         set TARGET = ibm64
-+         set TARGET = %%ARCH%%
++          set TARGET = %%ARCH%%
  
  #  2. Choose DDI communication layer, the only legal values are
- #                   sockets,mixed,mpi,shmem,lapi
-@@ -575,7 +575,77 @@
+ #                   sockets,mixed,mpi,shmem,lapi,armci
+@@ -638,7 +638,77 @@
       set RANLIB_FLAGS = ' '
  
    endif
@@ -90,5 +90,3 @@
  
  # ------------------------- #
  # Mac OS X (10.2 or 10.3)   #
-
-
diff --git a/science/gamess/files/patch-lked b/science/gamess/files/patch-lked
index d20fe27f579c..9f60dbf2b0f0 100644
--- a/science/gamess/files/patch-lked
+++ b/science/gamess/files/patch-lked
@@ -1,11 +1,11 @@
---- lked.orig	Mon Nov 20 08:02:58 2006
-+++ lked	Thu Mar  8 17:24:22 2007
-@@ -11,11 +11,11 @@
- #  1. Choose your machine, the legal values for TARGET are
- #       amd64,axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
+--- lked.orig	Wed Jul 11 05:00:02 2007
++++ lked	Thu Aug  2 11:14:45 2007
+@@ -12,11 +12,11 @@
+ #       axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
  #       fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
--#       linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
-+#       linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64,freebsd-i386,freebsd-amd64
+ #       linux32,linux64,linux-ia64,mac32,macG5,necsx,
+-#       sgi32,sgi64,sun32,sun64
++#       sgi32,sgi64,sun32,sun64,freebsd-i386,freebsd-amd64
  #  2. Choose your GAMESS directory tree.
  #
 -set TARGET=ibm64
@@ -15,7 +15,7 @@
  #
  #    ---- and now the script begins...
  #
-@@ -442,6 +442,23 @@
+@@ -518,6 +518,23 @@
  #      MacIntosh, clauses for using g77 or xlf.
  #      If Atlas was downloaded, it may be a little faster than Apple's.
  #
@@ -23,7 +23,7 @@
 +   set LDR=%%FC%%
 +   set LDOPTS=''
 +   set LIBRARIES=''
-+   set BLAS="-L%%PREFIX%%/lib %%BLAS%% %%LIBSVM%% %%LIBG2C%%"
++   set BLAS="-L%%LOCALBASE%%/lib %%BLAS%% %%LIBSVM%% %%LIBG2C%%"
 +   set VECTOR=' '
 +   set QUICHE='zunix.o'
 +endif
@@ -31,7 +31,7 @@
 +   set LDR=%%FC%%
 +   set LDOPTS=''
 +   set LIBRARIES=''
-+   set BLAS="-L%%PREFIX%%/lib %%BLAS%%"
++   set BLAS="-L%%LOCALBASE%%/lib %%BLAS%%"
 +   set VECTOR=' '
 +   set QUICHE='zunix.o'
 +endif
@@ -39,16 +39,14 @@
  if ($TARGET == mac32) then
     set LDR='g77'
     set LDOPTS='-Wl,-multiply_defined -Wl,suppress' # add '-Wl,-M' for load map
-@@ -549,6 +566,8 @@
-    case hpux64:
-    case ibm32:
-    case ibm64:
+@@ -627,12 +644,14 @@
+    case linux32:
+    case linux64:
+    case linux-ia64:
 +   case freebsd-amd64:
 +   case freebsd-i386:
-    case linux-ia64:
-    case linux-pc:
     case mac32:
-@@ -556,7 +575,7 @@
+    case macG5:
     case sgi32:
     case sun32:
     case sun64:
diff --git a/science/gamess/files/patch-rungms b/science/gamess/files/patch-rungms
index 7579dd4d6469..0a6d823ad7ac 100644
--- a/science/gamess/files/patch-rungms
+++ b/science/gamess/files/patch-rungms
@@ -1,12 +1,12 @@
---- rungms.orig	Mon Nov 20 08:09:11 2006
-+++ rungms	Thu Mar  8 17:28:51 2007
+--- rungms.orig	Thu Jun  7 07:03:07 2007
++++ rungms	Thu Aug  2 11:17:25 2007
 @@ -1,4 +1,4 @@
 -#!/bin/csh
 +#!/bin/csh -f
  #
- #  27 Mar 06 - MWS 
+ #   9 May 07 - MWS 
  #
-@@ -54,7 +54,14 @@
+@@ -54,7 +54,13 @@
  #       of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
  #
  set TARGET=sockets
@@ -16,13 +16,12 @@
 +        echo "Usage: gamess <input file>"
 +       exit
 +endif
-+set SCR=.
-+set GMSPATH=/usr/local/bin/gms
++set GMSPATH=%%PREFIX%%/bin/gms
 +
  #
  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
-@@ -66,30 +73,40 @@
+@@ -66,35 +73,45 @@
  #
  #  ---- the top third of the script is input and other file assignments ----
  #
@@ -37,7 +36,10 @@
 +#echo under operating system `uname` at `date`
 +#echo "Available scratch disk space (Kbyte units) at beginning of the job is"
 +#df -k $SCR
-+
+ 
+ #        this added as experiment, February 2007
+ limit stacksize 8192
+ 
 +set JOBORG=$JOB
 +set JOB=$JOB:r      # strip off possible .inp
 +
@@ -47,7 +49,7 @@
 +   echo "Input file $JOBORG does not exist.  Please fix and resubmit."
 +   exit 4
 +endif
- 
++
  #  Grab a copy of the input file.
  #  In the case of EXAMnn jobs, this file might be in the "tests" subdirectory.
 -if ($JOB:r.inp == $JOB) set JOB=$JOB:r      # strip off possible .inp
@@ -61,7 +63,9 @@
 -      cp  tests/$JOB.inp  $SCR/$JOB.F05
 -      unset echo
 -   else
--      echo "Input file $JOB.inp does not exist.  Please fix and resubmit."
+-      echo "Input file $JOB.inp does not exist."
+-      echo "This job expected the input file to be in directory `pwd`"
+-      echo "Please fix your file name problem, and resubmit."
 -      exit 4
 -   endif
 -endif
@@ -76,14 +80,16 @@
 +#      cp  tests/$JOB.inp  $SCR/$JOB.F05
 +#      unset echo
 +#   else
-+#      echo "Input file $JOB.inp does not exist.  Please fix and resubmit."
++#      echo "Input file $JOB.inp does not exist."
++#      echo "This job expected the input file to be in directory `pwd`"
++#      echo "Please fix your file name problem, and resubmit."
 +#      exit 4
 +#   endif
 +#endif
  
  #  file assignments.
  #
-@@ -112,16 +129,16 @@
+@@ -117,16 +134,16 @@
  #  d. see NEO plug-in code's documentation regarding the NUCBAS file.
  #         Note that you must edit a+b, but will probably skip c+d.
  #
@@ -105,7 +111,7 @@
  setenv  AOINTS $SCR/$JOB.F08
  setenv  MOINTS $SCR/$JOB.F09
  setenv DICTNRY $SCR/$JOB.F10
-@@ -151,8 +168,8 @@
+@@ -156,8 +173,8 @@
  setenv  SOINTY $SCR/$JOB.F32
  setenv  SOINTZ $SCR/$JOB.F33
  setenv  SORESC $SCR/$JOB.F34
@@ -116,18 +122,3 @@
  setenv GCILIST $SCR/$JOB.F37
  setenv HESSIAN $SCR/$JOB.F38
  setenv SOCCDAT $SCR/$JOB.F40
-@@ -302,10 +319,10 @@
- 
- setenv GMSJOBNAME $JOB  # this values is used only by the VB2000 add-on code
- 
--if ((-e $PUNCH) || (-e $IRCDATA)) then
--   echo Please rename/erase $PUNCH and/or $IRCDATA, and resubmit
--   exit 4
--endif
-+#if ((-e $PUNCH) || (-e $IRCDATA)) then
-+#   echo Please rename/erase $PUNCH and/or $IRCDATA, and resubmit
-+#   exit 4
-+#endif
- 
- #  ---- the middle third of the script is to execute GAMESS ----
- #
diff --git a/science/gamess/pkg-plist b/science/gamess/pkg-plist
index 71a5e48bea63..4bfa42f08aca 100644
--- a/science/gamess/pkg-plist
+++ b/science/gamess/pkg-plist
@@ -49,6 +49,7 @@ share/examples/gamess/exam38.inp
 share/examples/gamess/exam39.inp
 share/examples/gamess/exam40.inp
 share/examples/gamess/exam41.inp
+share/examples/gamess/exam42.inp
 @dirrm bin/gms
 @dirrm share/doc/gamess
 @dirrm share/gamess