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Update to 20070524.3.

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This commit is contained in:
Maho Nakata 2007-08-02 03:46:54 +00:00
parent dd22c8b000
commit 35150166f1
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=196932
8 changed files with 93 additions and 103 deletions
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9
science/gamess/Makefile
View file

@ -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

6
science/gamess/distinfo
View file

@ -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

45
science/gamess/files/patch-comp
View file

@ -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

34
science/gamess/files/patch-compall
View file

@ -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'

22
science/gamess/files/patch-compddi
View file

@ -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) #

32
science/gamess/files/patch-lked
View file

@ -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:

47
science/gamess/files/patch-rungms
View file

@ -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 ----
#

1
science/gamess/pkg-plist
View file

@ -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