diff options
author | maho <maho@FreeBSD.org> | 2009-05-08 14:08:44 +0800 |
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committer | maho <maho@FreeBSD.org> | 2009-05-08 14:08:44 +0800 |
commit | 21947beb714ba231140527b2d2ffa59893473865 (patch) | |
tree | 4c5d9dafd953edd3fb43fa2f9bf7394cf33497bf | |
parent | 089bfbc8953327cae77ba9d73b842332c5a77dd2 (diff) | |
download | freebsd-ports-gnome-21947beb714ba231140527b2d2ffa59893473865.tar.gz freebsd-ports-gnome-21947beb714ba231140527b2d2ffa59893473865.tar.zst freebsd-ports-gnome-21947beb714ba231140527b2d2ffa59893473865.zip |
Update to 20090112 R1 version.
-rw-r--r-- | science/gamess/Makefile | 32 | ||||
-rw-r--r-- | science/gamess/distinfo | 6 | ||||
-rw-r--r-- | science/gamess/files/patch-comp | 16 | ||||
-rw-r--r-- | science/gamess/files/patch-compall | 10 | ||||
-rw-r--r-- | science/gamess/files/patch-compddi | 14 | ||||
-rw-r--r-- | science/gamess/files/patch-lked | 25 | ||||
-rw-r--r-- | science/gamess/files/patch-rungms | 59 | ||||
-rw-r--r-- | science/gamess/pkg-plist | 2 |
8 files changed, 85 insertions, 79 deletions
diff --git a/science/gamess/Makefile b/science/gamess/Makefile index e61ee5421b7a..bb96df00d894 100644 --- a/science/gamess/Makefile +++ b/science/gamess/Makefile @@ -7,7 +7,6 @@ PORTNAME= gamess PORTVERSION= ${SNAPDATE} -PORTREVISION= 1 CATEGORIES= science MASTER_SITES= #http://www.msg.ameslab.gov/GAMESS/License_Agreement.html DISTNAME= gamess-current @@ -18,7 +17,7 @@ COMMENT= A freely obtainable ab-initio molecular orbital calculation program USE_GMAKE= yes WRKSRC= ${WRKDIR}/gamess -SNAPDATE= 20070524.3 +SNAPDATE= 20090112.1 USE_FORTRAN= yes @@ -33,17 +32,32 @@ MANUAL_PACKAGE_BUILD=You must manually get the source distribution from master s .include <bsd.port.pre.mk> -.if exists(${LOCALBASE}/lib/libatlas_r.so) && !defined(WITH_BLAS) -WITH_ATLAS= yes +USE_BLAS?= reference + +.if exists(${LOCALBASE}/lib/libgoto.so) +USE_BLAS= gotoblas +.elif exists(${LOCALBASE}/lib/libatlas_r.so) +USE_BLAS= atlas .endif -.if defined(WITH_ATLAS) -LIB_DEPENDS+= atlas.2:${PORTSDIR}/math/atlas -BLAS= -lf77blas -latlas -.else + +. if ${USE_BLAS} == reference LIB_DEPENDS+= blas.2:${PORTSDIR}/math/blas +LIB_DEPENDS+= lapack.4:${PORTSDIR}/math/lapack BLAS= -lblas +LAPACK= -llapack +.elif ${USE_BLAS} == gotoblas +LIB_DEPENDS+= goto:${PORTSDIR}/math/gotoblas +LIB_DEPENDS+= lapack.4:${PORTSDIR}/math/lapack +BLAS= -lgotop +LAPACK= -lgotop -llapack +.elif ${USE_BLAS} == atlas +LIB_DEPENDS+= atlas:${PORTSDIR}/math/atlas +BLAS= -lptf77blas -lptcblas -latlas_r +LAPACK= -lalapack_r .endif +MAKE_ENV+= LANG="C" + .if defined(WITH_OPTIMIZED_FLAGS) .if ${ARCH} == "amd64" CFLAGS+= -pipe -O3 -ffast-math -funroll-all-loops -fpeel-loops -ftracer -funswitch-loops -funit-at-a-time @@ -62,7 +76,7 @@ CC= ${LOCALBASE}/intel_cc_80/bin/icc FFLAGS= -axP -xW -ipo -O3 -Vaxlib CFLAGS= -axP -xW -ipo -O3 -Vaxlib LIBSVM= -lsvml -LIBG2C= -lg2c +LIBG2C= -lg2c .else LIBG2C= LIBSVM= diff --git a/science/gamess/distinfo b/science/gamess/distinfo index 42c42f2fe587..cc1411627d02 100644 --- a/science/gamess/distinfo +++ b/science/gamess/distinfo @@ -1,3 +1,3 @@ -MD5 (gamess/20070524.3/gamess-current.tar.gz) = 566fbdb5890abe2c04d1b5458400405b -SHA256 (gamess/20070524.3/gamess-current.tar.gz) = c9650cca2c2f7b5973636d4d49f907fc5f975f430b0f78dd7d2ee2d83109900d -SIZE (gamess/20070524.3/gamess-current.tar.gz) = 8219816 +MD5 (gamess/20090112.1/gamess-current.tar.gz) = a4141c0a3eac0d729192a3e0821ea6a3 +SHA256 (gamess/20090112.1/gamess-current.tar.gz) = 9f7763933479ba8aa730c392af25b8a271152115a0392707786b45871b52f6e0 +SIZE (gamess/20090112.1/gamess-current.tar.gz) = 10823509 diff --git a/science/gamess/files/patch-comp b/science/gamess/files/patch-comp index 226790fde116..c728947b184a 100644 --- a/science/gamess/files/patch-comp +++ b/science/gamess/files/patch-comp @@ -1,9 +1,9 @@ ---- comp.orig Wed Jul 11 05:00:07 2007 -+++ comp Thu Aug 2 11:09:35 2007 +--- comp.orig 2009-01-11 00:10:02.000000000 +0900 ++++ comp 2009-05-08 12:12:09.000000000 +0900 @@ -9,11 +9,11 @@ # axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3, # fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg, - # linux32,linux64,linux-ia64,mac32,macG5,necsx, + # linux32,linux64,linux-ia64,mac32,mac64,macG5,necsx, -# sgi32,sgi64,sun32,sun64 +# sgi32,sgi64,sun32,sun64,freebsd-amd64,freebsd-i386 # 2. Choose your GAMESS directory tree. @@ -22,18 +22,18 @@ +if ($TARGET == freebsd-amd64) set OK=true +if ($TARGET == freebsd-i386) set OK=true if ($TARGET == mac32) set OK=true + if ($TARGET == mac64) set OK=true if ($TARGET == macG5) set OK=true - if ($TARGET == necsx) set OK=true -@@ -108,6 +110,8 @@ - if ($TARGET == linux-ia64) set BLAS3=true +@@ -110,6 +112,8 @@ if ($TARGET == mac32) set BLAS3=true + if ($TARGET == mac64) set BLAS3=true if ($TARGET == macG5) set BLAS3=true +if ($TARGET == freebsd-i386) set BLAS3=true +if ($TARGET == freebsd-amd64) set BLAS3=true if ($TARGET == sgi32) set BLAS3=true if ($TARGET == sgi64) set BLAS3=true if (($TARGET == sun32) && (-e /opt/SUNWspro/lib/libsunperf.so)) set BLAS3=true -@@ -491,6 +495,19 @@ +@@ -493,6 +497,19 @@ if ($MODULE == iolib) setenv MACHIN '*UNX' if ($MODULE == unport) setenv MACHIN '*INT' endif @@ -53,7 +53,7 @@ if (($TARGET == mac32) || ($TARGET == macG5)) then setenv MACHIN '*I32' if ($MODULE == ddi) setenv MACHIN '*SOC' -@@ -1738,6 +1755,236 @@ +@@ -1832,6 +1849,236 @@ #-- f77 -c $OPT -stackvar $MODULE.f #-- unset echo #--endif diff --git a/science/gamess/files/patch-compall b/science/gamess/files/patch-compall index 47879c424f88..b9b38b4c6370 100644 --- a/science/gamess/files/patch-compall +++ b/science/gamess/files/patch-compall @@ -1,9 +1,9 @@ ---- compall.orig Wed Jul 11 05:00:13 2007 -+++ compall Thu Aug 2 11:11:44 2007 +--- compall.orig 2009-01-07 06:20:46.000000000 +0900 ++++ compall 2009-05-08 12:14:14.000000000 +0900 @@ -10,11 +10,11 @@ # axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3, # fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg, - # linux32,linux64,linux-ia64,mac32,macG5,necsx, + # linux32,linux64,linux-ia64,mac32,mac64,macG5,necsx, -# sgi32,sgi64,sun32,sun64 +# sgi32,sgi64,sun32,sun64,freebsd-i386,freebsd-amd64 # 2. Choose your GAMESS directory tree. @@ -24,12 +24,12 @@ # unset extraflags if ($TARGET == axp64) set extraflags='-DCOMPAQ' -@@ -98,6 +100,8 @@ +@@ -99,6 +101,8 @@ 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 ($TARGET == mac32) set extraflags='-DLINUX32' + if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' 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 8e25bd94c53c..6196abf36b00 100644 --- a/science/gamess/files/patch-compddi +++ b/science/gamess/files/patch-compddi @@ -1,18 +1,18 @@ ---- ddi/compddi.orig Wed Jul 11 05:01:19 2007 -+++ ddi/compddi Thu Aug 2 11:13:19 2007 +--- ddi/compddi.orig 2008-12-04 01:22:29.000000000 +0900 ++++ ddi/compddi 2009-05-08 12:15:46.000000000 +0900 @@ -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, - # linux32,linux64,linux-ia64,mac32,macG5,necsx, + # linux32,linux64,linux-ia64,mac32,mac64,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,armci -@@ -638,7 +638,77 @@ +@@ -639,7 +639,77 @@ set RANLIB_FLAGS = ' ' endif @@ -88,5 +88,5 @@ + + endif - # ------------------------- # - # Mac OS X (10.2 or 10.3) # + # -------- # + # Mac OS X # diff --git a/science/gamess/files/patch-lked b/science/gamess/files/patch-lked index 9f60dbf2b0f0..b5e67825e834 100644 --- a/science/gamess/files/patch-lked +++ b/science/gamess/files/patch-lked @@ -1,9 +1,9 @@ ---- lked.orig Wed Jul 11 05:00:02 2007 -+++ lked Thu Aug 2 11:14:45 2007 +--- lked.orig 2009-01-10 04:44:05.000000000 +0900 ++++ lked 2009-05-08 12:18:46.000000000 +0900 @@ -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, - # linux32,linux64,linux-ia64,mac32,macG5,necsx, + # linux32,linux64,linux-ia64,mac32,mac64,macG5,necsx, -# sgi32,sgi64,sun32,sun64 +# sgi32,sgi64,sun32,sun64,freebsd-i386,freebsd-amd64 # 2. Choose your GAMESS directory tree. @@ -15,10 +15,11 @@ # # ---- and now the script begins... # -@@ -518,6 +518,23 @@ - # MacIntosh, clauses for using g77 or xlf. - # If Atlas was downloaded, it may be a little faster than Apple's. - # +@@ -605,6 +605,23 @@ + set VECTOR=' ' + set QUICHE='zunix.o' + endif ++#FreeBSD settings +if ($TARGET == freebsd-i386) then + set LDR=%%FC%% + set LDOPTS='' @@ -35,17 +36,17 @@ + set VECTOR=' ' + set QUICHE='zunix.o' +endif -+ - if ($TARGET == mac32) then - set LDR='g77' - set LDOPTS='-Wl,-multiply_defined -Wl,suppress' # add '-Wl,-M' for load map -@@ -627,12 +644,14 @@ + # + if ($TARGET == necsx) then + set LDR='f90' +@@ -693,13 +710,15 @@ case linux32: case linux64: case linux-ia64: + case freebsd-amd64: + case freebsd-i386: case mac32: + case mac64: case macG5: case sgi32: case sun32: diff --git a/science/gamess/files/patch-rungms b/science/gamess/files/patch-rungms index 6467b62d3262..c02ad6c565fc 100644 --- a/science/gamess/files/patch-rungms +++ b/science/gamess/files/patch-rungms @@ -1,12 +1,12 @@ ---- rungms.orig Wed Jun 6 17:03:07 2007 -+++ rungms Wed Sep 26 14:31:55 2007 +--- rungms.orig 2009-01-17 03:17:33.000000000 +0900 ++++ rungms 2009-05-08 14:27:35.000000000 +0900 @@ -1,4 +1,4 @@ -#!/bin/csh +#!/bin/csh -f # - # 9 May 07 - MWS + # last update = 6 January 2009 # -@@ -54,7 +54,13 @@ +@@ -55,7 +55,13 @@ # of using LoadLeveler via a "llgms" front end in ~/gamess/misc. # set TARGET=sockets @@ -21,7 +21,7 @@ # 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 -@@ -66,35 +72,45 @@ +@@ -67,36 +73,29 @@ # # ---- the top third of the script is input and other file assignments ---- # @@ -38,6 +38,7 @@ +#df -k $SCR # this added as experiment, February 2007 + # its intent is to detect large arrays allocated off the stack -limit stacksize 8192 +#limit stacksize 8192 + @@ -70,27 +71,10 @@ - exit 4 - endif -endif -+#if ($JOB:r.inp == $JOB) set JOB=$JOB:r # strip off possible .inp -+#if (-e $JOB.inp) then -+# set echo -+# cp $JOB.inp $SCR/$JOB.F05 -+# unset echo -+#else -+# if (-e tests/$JOB.inp) then -+# set echo -+# cp tests/$JOB.inp $SCR/$JOB.F05 -+# unset echo -+# else -+# echo "Input file $JOB.inp does not exist." -+# echo "This job expected the input file to be in directory `pwd`" -+# echo "Please fix your file name problem, and resubmit." -+# exit 4 -+# endif -+#endif # file assignments. # -@@ -117,16 +133,16 @@ +@@ -120,19 +119,20 @@ # d. see NEO plug-in code's documentation regarding the NUCBAS file. # Note that you must edit a+b, but will probably skip c+d. # @@ -104,7 +88,14 @@ setenv EXTBAS /dev/null setenv NUCBAS /dev/null # --setenv IRCDATA ~$USER/scr/$JOB.irc +-setenv MAKEFP ~$USER/scr/$JOB.efp +-setenv GAMMA ~$USER/scr/$JOB.gamma +-setenv TRAJECT ~$USER/scr/$JOB.trj +-setenv RESTART ~$USER/scr/$JOB.rst ++setenv MAKEFP $SCR/scr/$JOB.efp ++setenv GAMMA $SCR/scr/$JOB.gamma ++setenv TRAJECT $SCR/scr/$JOB.trj ++setenv RESTART $SCR/scr/$JOB.rst +setenv IRCDATA $SCR/$JOB.irc setenv INPUT $SCR/$JOB.F05 -setenv PUNCH ~$USER/scr/$JOB.dat @@ -112,14 +103,12 @@ setenv AOINTS $SCR/$JOB.F08 setenv MOINTS $SCR/$JOB.F09 setenv DICTNRY $SCR/$JOB.F10 -@@ -156,8 +172,8 @@ - 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 +@@ -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 diff --git a/science/gamess/pkg-plist b/science/gamess/pkg-plist index bcc5e7557794..7b7419741918 100644 --- a/science/gamess/pkg-plist +++ b/science/gamess/pkg-plist @@ -58,6 +58,8 @@ share/examples/gamess/exam39.inp share/examples/gamess/exam40.inp share/examples/gamess/exam41.inp share/examples/gamess/exam42.inp +share/examples/gamess/exam43.inp +share/examples/gamess/exam44.inp @dirrm bin/gms @dirrm share/doc/gamess @dirrm share/gamess/mcpdata |