11 files changed, 840 insertions, 0 deletions

diff --git a/science/gamess/Makefile b/science/gamess/Makefile
new file mode 100644
index 000000000000..da34c1775024
--- /dev/null
+++ b/science/gamess/Makefile
@@ -0,0 +1,133 @@
+# New ports collection makefile for:	gamess
+# Date created:		2007-3-13
+# Whom:			NAKATA Maho <maho@FreeBSD.org>
+#
+# $FreeBSD$
+#
+
+PORTNAME=	gamess
+PORTVERSION=    ${SNAPDATE}.4
+CATEGORIES=	science
+MASTER_SITES=   #http://www.msg.ameslab.gov/GAMESS/GAMESS.html
+DISTNAME=	gamess-current
+DIST_SUBDIR=	${PORTNAME}.${PORTVERSION}
+
+MAINTAINER=	maho@FreeBSD.org
+COMMENT=	A freely obtainable ab-initio molecular orbital calculation program
+
+USE_GMAKE=	yes
+WRKSRC=         ${WRKDIR}/gamess
+SNAPDATE=	20060907
+
+WANT_FORTRAN=   yes
+BUILD_DEPENDS+= gfortran42:${PORTSDIR}/lang/gcc42
+FC=             gfortran42
+F77=            gfortran42
+
+RESTRICTED=	NOT DISTRIBUTED FREELY. BUT YOU CAN OBTAIN SOURCE CODE FREELY.
+NO_CDROM=	${RESTRICTED}
+
+.if !exists(${DISTDIR}/${DISTFILES})
+IGNORE=You must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/dist.menu.html. Please selsect "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable.
+.endif
+
+.include <bsd.port.pre.mk>
+
+.if exists(${LOCALBASE}/lib/libatlas_r.so) && !defined(WITH_BLAS)
+WITH_ATLAS=	yes
+.endif
+.if defined(WITH_ATLAS)
+LIB_DEPENDS+=	atlas.2:${PORTSDIR}/math/atlas
+BLAS=		-lf77blas -latlas
+.else
+LIB_DEPENDS+=	blas.2:${PORTSDIR}/math/blas
+BLAS=		-lblas
+.endif
+
+.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
+FFLAGS+=      -pipe -O3 -ffast-math -funroll-all-loops -fpeel-loops -ftracer -funswitch-loops -funit-at-a-time
+.elif ${ARCH} == "i386"
+CFLAGS+=      -pipe -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -mcpu=i686 -march=i686 -mfancy-math-387
+FFLAGS+=      -pipe -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -mcpu=i686 -march=i686 -mfancy-math-387
+.endif
+.endif
+
+#WITH_IFC=       yes #currently building with ifc is broken
+.if defined(WITH_IFC)
+FC=    ${LOCALBASE}/intel_fc_80/bin/ifort
+F77=   ${LOCALBASE}/intel_fc_80/bin/ifort
+CC=    ${LOCALBASE}/intel_cc_80/bin/icc
+FFLAGS= -axP -xW -ipo -O3 -Vaxlib
+CFLAGS= -axP -xW -ipo -O3 -Vaxlib
+LIBSVM=	-lsvml
+LIBG2C=	-lg2c
+.else
+LIBG2C=
+LIBSVM=
+.endif
+
+.if defined(WITH_IFC)
+FORTRAN=	ifort
+.else
+FORTRAN=	gfortran
+.endif
+
+pre-build:
+.if ${ARCH} == "amd64"
+	@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-amd64+g' ${WRKSRC}/comp
+	@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-amd64+g' ${WRKSRC}/compall
+	@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-amd64+g' ${WRKSRC}/ddi/compddi
+	@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-amd64+g' ${WRKSRC}/lked
+.elif ${ARCH} == "i386"
+	@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-i386+g' ${WRKSRC}/comp
+	@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-i386+g' ${WRKSRC}/compall
+	@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-i386+g' ${WRKSRC}/ddi/compddi
+	@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-i386+g' ${WRKSRC}/lked
+.endif
+	@${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
+			      s+%%PREFIX%%+${PREFIX}+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' \
+			 ${WRKSRC}/comp
+	@${REINPLACE_CMD} -e 's+%%CC%%+${CC}+g' \
+			 ${WRKSRC}/compall
+	@${REINPLACE_CMD} -e 's+%%PREFIX%%+${PREFIX}+g' \
+			 ${WRKSRC}/rungms
+	@${REINPLACE_CMD} -e 's+%%PTHREAD_CFLAGS%%+${PTHREAD_CFLAGS}+g ; \
+			      s+%%PTHREAD_LIBS%%+${PTHREAD_LIBS}+g ; \
+			      s+%%UNDERSCORES%%+${UNDERSCORES}+g ; \
+			      s+%%FORTRAN%%+${FORTRAN}+g ; \
+			      s+%%CC%%+${CC}+g' \
+			 ${WRKSRC}/ddi/compddi
+
+	${CP} ${FILESDIR}/Makefile.top ${WRKSRC}/Makefile
+	${CP} ${FILESDIR}/Makefile.tools ${WRKSRC}/tools/Makefile
+	@${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
+			      s+%%FFLAGS%%+${FFLAGS}+g' \
+		${WRKSRC}/tools/Makefile
+do-build:
+	(cd ${WRKSRC}; ${GMAKE})
+
+do-install:
+	${MKDIR} ${PREFIX}/bin/gms
+	${MKDIR} ${PREFIX}/share/gamess
+	${MKDIR} ${PREFIX}/share/doc/gamess
+	${MKDIR} ${PREFIX}/share/examples/gamess
+	${INSTALL_SCRIPT}  ${WRKDIR}/gamess/rungms		${PREFIX}/bin/gamess
+	${CHMOD} 555 ${PREFIX}/bin/gamess
+	${INSTALL_PROGRAM} ${WRKDIR}/gamess/gamess.00.x          ${PREFIX}/bin/gms
+	${INSTALL_PROGRAM} ${WRKDIR}/gamess/ddi/ddikick.x            ${PREFIX}/bin/gms
+	${INSTALL_DATA}    ${WRKDIR}/gamess/*.DOC                ${PREFIX}/share/doc/gamess/
+	${INSTALL_DATA}    ${WRKDIR}/gamess/tests/*.inp          ${PREFIX}/share/examples/gamess/
+	${INSTALL_DATA}    ${WRKDIR}/gamess/ericfmt.dat          ${PREFIX}/share/gamess/
+
+.include <bsd.port.post.mk>
diff --git a/science/gamess/distinfo b/science/gamess/distinfo
new file mode 100644
index 000000000000..fb7529cf7820
--- /dev/null
+++ b/science/gamess/distinfo
@@ -0,0 +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
diff --git a/science/gamess/files/Makefile.tools b/science/gamess/files/Makefile.tools
new file mode 100644
index 000000000000..6943a7b77a53
--- /dev/null
+++ b/science/gamess/files/Makefile.tools
@@ -0,0 +1,11 @@
+all: actvte.f actvte.x
+
+actvte.x: actvte.f
+	%%FC%% %%FFLAGS%% -o actvte.x actvte.f
+
+actvte.f: actvte.code 
+	sed 's/*UNX/    /g' < actvte.code > actvte.f
+
+clean: 
+	rm actvte.x actvte.f
+
diff --git a/science/gamess/files/Makefile.top b/science/gamess/files/Makefile.top
new file mode 100644
index 000000000000..edf2d8d88424
--- /dev/null
+++ b/science/gamess/files/Makefile.top
@@ -0,0 +1,11 @@
+# Makefile for gamess
+all: gamess_exe
+
+gamess_exe: 
+	(cd tools ; make )
+	(cd ddi ; ./compddi )
+	./compall
+	csh lked
+
+clean:
+	rm -rf object/*.o  *.o *.f
diff --git a/science/gamess/files/patch-comp b/science/gamess/files/patch-comp
new file mode 100644
index 000000000000..dcc1071907c3
--- /dev/null
+++ b/science/gamess/files/patch-comp
@@ -0,0 +1,293 @@
+--- 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
+ #  2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=%%ARCH%%
++#chdir /u1/mike/gamess
+ #
+ #    ---- and now the script begins...
+ #
+@@ -31,6 +31,9 @@
+ #
+ set OK=false
+ if ($TARGET == amd64)      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  ($TARGET == mac32)        set BLAS3=true
+ if  ($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 (($TARGET == sun32) && (-e /opt/SUNWspro/lib/libsunperf.so)) set BLAS3=true
+@@ -493,6 +498,19 @@
+    if ($MODULE == iolib)  setenv MACHIN '*UNX'
+    if ($MODULE == unport) setenv MACHIN '*F2C'
+ endif
++if ($TARGET == freebsd-amd64) then
++                          setenv MACHIN '*I64'
++   if ($MODULE == ddi)    setenv MACHIN '*SOC'
++   if ($MODULE == iolib)  setenv MACHIN '*UNX'
++   if ($MODULE == unport) setenv MACHIN '*AMD'
++endif
++if ($TARGET == freebsd-i386) then
++                          setenv MACHIN '*I32'
++   if ($MODULE == ddi)    setenv MACHIN '*SOC'
++   if ($MODULE == iolib)  setenv MACHIN '*UNX'
++   if ($MODULE == unport) setenv MACHIN '*F2C'
++endif
++
+ if (($TARGET == mac32) || ($TARGET == macG5)) then
+                           setenv MACHIN '*I32'
+    if ($MODULE == ddi)    setenv MACHIN '*SOC'
+@@ -1630,6 +1648,236 @@
+ #--   f77 -c $OPT -stackvar $MODULE.f
+ #--   unset echo
+ #--endif
++
++#
++#  FreeBSD (i386)
++#      
++if ($TARGET == freebsd-i386) then
++#
++#   The target of freebsd-i386 requires that you select a FORTRAN compiler.
++#   There are five choices,
++#          g77,
++#             the default, because it is on our PCs at Iowa State!
++#             lacks support for unit numbers over 99, or REAL*16
++#          gfortran,
++#             the gnu FORTRAN being included in recent Linux distributions
++#             this allows unit numbers over 99, but not REAL*16
++#          Intel's commercial ifort,
++#             this is usually a bit faster, and supports both unit
++#             numbers above 99 and REAL*16 (i.e. runs all of GAMESS)
++#          Portland's commercial pgf77, 
++#             lacks support for REAL*16
++#          the obsolete combination of f2c/gcc.  
++#             lacks support for unit numbers over 99, or REAL*16
++#
++#   Note that the source code is the same for any of the possibilities, so
++#   something missing means only that you can't run that particular thing:
++#      Use of RUNTYP=TDHFX requires file numbers over 99.
++#      Use of quadruple precision (MODEQR) in relativity requires REAL*16.
++#
++#   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=%%FORTRAN%%       # choose from g77, gfortran, ifort, pgf77, f2c
++#
++    switch ($FORTRAN)
++#
++#   1. Using g77 compiler.     compiler version query: rpm -q gcc-g77
++#   If your RedHat is older than 6.0, see the f2c/gcc clause below.
++#
++#   The meaning of g77's flags are
++#      -O0, -O1, -O2, -O3 are the optimization levels, -O means -O1
++#      -Wno-globals -fno-globals together suppress argument type checking.
++#      -fautomatic defeats use of static storage
++#      -malign-double uses 64 bit data alignment
++#   Tests on a representative GAMESS test suite (executing energy, gradient
++#   hessian code, as well as various SCF, MCSCF, MP2 runs, show that each
++#   of the more aggressive optimizations -ffast-math, -march=i586, and -O3
++#   gave speedups of less than 1% each.  (-march=i686 slows a Celeron type
++#   Pentium II fractionally).  None of these optimizations are used below.
++#
++   case g77:
++   set OPT = '-O2'
++   if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
++   if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
++#
++#   g77 does not support FORTRAN logical units above 99, or 128 bit math.
++#
++   if (($MODULE == qeigen) || ($MODULE == int2c)) then
++      mv $MODULE.f $MODULE.junk
++      sed -e "s/Q-/D-/g" \
++          -e "s/Q+00/D+00/g" \
++          -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
++      rm -f $MODULE.junk
++   endif
++   if (($MODULE == iolib) || ($MODULE == inputa)) then
++      mv $MODULE.f $MODULE.junk
++      sed -e "s/MXUNIT=299/MXUNIT=99/g" $MODULE.junk > $MODULE.f
++      rm -f $MODULE.junk
++   endif
++   set echo
++   %%FC%% -c $OPT -malign-double -fautomatic \
++           -Wno-globals -fno-globals $MODULE.f
++   unset echo
++   breaksw
++#
++#   2. Using gfortran compiler.     Tested with gfortran 4.1.1 on FC5.
++#   gfortran was included with Fedora Core distributions starting around FC4.
++#   compiler version query: rpm -q gcc-gfortran
++#
++#   This is a 32 bit version, i.e. not using -fdefault-integer-8!
++#   Unlike g77, gfortran allows for unit numbers above 100.
++#   Like g77, gfortran does not support quadruple precision.
++#
++#      -Ox optimization level is from the gcc back end, x can be 0,1,2,3
++#      -std=legacy  suppresses warnings about use of f77 constructs.
++#
++   case gfortran:
++   set OPT='-O2'
++   if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
++   if (($MODULE == qeigen) || ($MODULE == int2c)) then
++      mv $MODULE.f $MODULE.junk
++      sed -e "s/Q-/D-/g" \
++          -e "s/Q+00/D+00/g" \
++          -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
++      rm -f $MODULE.junk
++   endif
++   set echo
++   %%FC%% -c $OPT -std=legacy $MODULE.f
++   unset echo
++   breaksw
++#
++#    3. Intel Fortran Compiler for Linux
++#    Please see the 64 bit Linux target for more details as to where
++#    to get this compiler, and its cost, and for an explanation of
++#    the command line arguments.
++#
++#    Note that this is more agressive (-O3 compared to -O2) than the
++#    other two places in this file where ifort is used.  If some
++#    version gives you problems, drop this back to -O2.
++#
++#    Dmitri likes to use "-O3 -xN -ssp -unroll8 -ip -pad -opt_report",
++#    but that may cause certain ifort versions to fail on some files.
++#
++   case ifort:
++   set OPT = '-O3'
++   if ($MODULE == delocl) set OPT='-O0'  # from Cheol
++   if ($MODULE == zheev)  set OPT='-O0'
++   set echo
++   %%FC%% -c -i4 $OPT -auto -assume byterecl -w95 -cm $MODULE.f
++   unset echo
++   breaksw
++#
++#    4. Portland Group compiler.
++#    This is a synthesis of recommendations from Fred Arnold and Brian
++#    Salter-Duke.  -fast means -O2 -Munroll -Mnoframe, the latter option
++#    seems to be the source of several incorrect results.  It is said that
++#    "-Munroll" and "-tp p6" gives no significant improvement in run times.
++#    The -Mlfs flag is supposed to cure the 2 GB file size limit.
++#    exam19 may hang when using this compiler.  -Mlfs at link-time
++#    enables large file support.  Your login script must set
++#    up the use of this compiler, along the lines of
++#          setenv PATH $PATH\:/usr/pgi/linux86/bin
++#          setenv PGI /usr/pgi
++#
++   case pgf77:
++   if (($MODULE == qfmm) || ($MODULE == solib) || ($MODULE == zheev)) then
++       mv $MODULE.f $MODULE.junk
++       sed -e s/DREAL/DBLE/g $MODULE.junk > $MODULE.f
++       rm -f $MODULE.junk
++   endif
++   if (($MODULE == qeigen) || ($MODULE == int2c)) then
++      mv $MODULE.f $MODULE.junk
++      sed -e "s/Q-/D-/g" \
++          -e "s/Q+00/D+00/g" \
++          -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
++      rm -f $MODULE.junk
++   endif
++   set OPT = '-O2'
++   if ($MODULE == zheev)  set OPT = '-O2 -Kieee'
++   if ($MODULE == bassto) set OPT = '-O0'  # Takako
++   set echo
++   pgf77 -c $OPT -Msecond_underscore $MODULE.f
++   unset echo
++   breaksw
++#
++#   5. RedHat 4.x and 5.x's FORTRAN compiler was f2c/gcc.
++#   This is a totally obsolete option, actually.
++#
++   case f2c:
++   if (($MODULE == qfmm) || ($MODULE == solib) || ($MODULE == zheev)) then
++       mv $MODULE.f $MODULE.junk
++       sed -e s/DREAL/DBLE/g $MODULE.junk > $MODULE.f
++       rm -f $MODULE.junk
++   endif
++   if (($MODULE == qeigen) || ($MODULE == int2c)) then
++      mv $MODULE.f $MODULE.junk
++      sed -e "s/Q-/D-/g" \
++          -e "s/Q+00/D+00/g" \
++          -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
++      rm -f $MODULE.junk
++   endif
++   if (($MODULE == iolib) || ($MODULE == inputa)) then
++      mv $MODULE.f $MODULE.junk
++      sed -e "s/MXUNIT=299/MXUNIT=99/g" $MODULE.junk > $MODULE.f
++      rm -f $MODULE.junk
++   endif
++   set OPT = '-O3 -malign-double'
++   set echo
++   f2c -w66 -a -Nn1604 -Nx800 $MODULE.f
++   gcc -c $OPT $MODULE.c
++   rm -f $MODULE.c
++   unset echo
++   breaksw
++#
++   default:
++      echo Please spell your ia32 compiler correctly.
++      exit 4
++      breaksw
++   endsw
++#                     ... end of FreeBSD on 32 bit PC compiler choices.
++endif
++if ($TARGET == freebsd-amd64) then
++#
++#   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=%%FORTRAN%%      # choose from gfortran, ifort
++#
++   switch ($FORTRAN)
++
++   case gfortran:
++      set OPT='-O2'
++      if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
++      if (($MODULE == qeigen) || ($MODULE == int2c)) then
++         mv $MODULE.f $MODULE.junk
++         sed -e "s/Q-/D-/g" \
++             -e "s/Q+00/D+00/g" \
++             -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
++         rm -f $MODULE.junk
++      endif
++      set echo
++      %%FC%% -fdefault-integer-8 $OPT -std=legacy $MODULE.f
++      unset echo
++      breaksw
++
++   case ifort:
++      set OPT = '-O2'
++      if ($MODULE == delocl) set OPT='-O0'
++      if ($MODULE == zheev)  set OPT='-O0'
++      set echo
++      %%FC%% -c -i8 $OPT -auto -assume byterecl -w95 -cm $MODULE.f
++      unset echo
++      breaksw
++#
++   default:
++      echo "Please spell your AMD64's FORTRAN compiler name correctly."
++      exit 4
++      breaksw
++   endsw
++#                     ... end of FreeBSD on 64 bit AMD processors.
++endif
++
+ #
+ #  Store the generated object code, clean up, and quit
+ #
diff --git a/science/gamess/files/patch-compall b/science/gamess/files/patch-compall
new file mode 100644
index 000000000000..1b9212db8834
--- /dev/null
+++ b/science/gamess/files/patch-compall
@@ -0,0 +1,31 @@
+--- compall.orig	Mon Nov 20 08:02:49 2006
++++ compall	Thu Mar  8 17:19:25 2007
+@@ -9,11 +9,11 @@
+ #  1. Choose your machine, the legal values for TARGET are
+ #      amd64,axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
+ #      fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
+-#      linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
++#      linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64,freebsd-i386,freebsd-amd64
+ #  2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=%%ARCH%%
++#chdir /u1/mike/gamess
+ #
+ #  ----- and now the script begins...
+ #
+@@ -67,9 +67,13 @@
+ if  ($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++
++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 == 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'
diff --git a/science/gamess/files/patch-compddi b/science/gamess/files/patch-compddi
new file mode 100644
index 000000000000..8b94e90ed62a
--- /dev/null
+++ b/science/gamess/files/patch-compddi
@@ -0,0 +1,94 @@
+--- 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,
+ #      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
+ #
+-         set TARGET = ibm64
++         set TARGET = %%ARCH%%
+ 
+ #  2. Choose DDI communication layer, the only legal values are
+ #                   sockets,mixed,mpi,shmem,lapi
+@@ -575,7 +575,77 @@
+      set RANLIB_FLAGS = ' '
+ 
+   endif
++# --------------------------------------- #
++# FreeBSD for x86 PCs                     #
++# --------------------------------------- #
+ 
++  if($TARGET == freebsd-i386) then
++
++     set FORTRAN=%%FORTRAN%%      # choose from g77, gfortran, ifort, pgf77, f2c
++
++     set CC = %%CC%%
++     set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./include"
++
++     switch ($FORTRAN)
++        case g77:
++        case pgf77:
++        case f2c:
++           set NumUS=2
++           breaksw
++        case gfortran:
++           set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4"
++           set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc"
++           set NumUS=1
++           breaksw
++        case ifort:
++           set NumUS=1
++           breaksw
++        default:
++           echo Please spell your ia32 compiler correctly.
++           exit 4
++     endsw
++
++     set CLIBS  = "%%PTHREAD_LIBS%%"
++     set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=$NumUS"
++     set AR_FLAGS     = 'cr'
++     set RANLIB_FLAGS = ' '
++
++  endif
++
++# ------------- #
++# FreeBSD amd64 #
++# ------------- #
++  if($TARGET == freebsd-amd64) then
++
++     set CC = %%CC%%
++     set CFLAGS = "-DLINUX -m64 -O3 -fstrict-aliasing -I./include"
++
++     set FORTRAN=%%FORTRAN%%
++     switch ($FORTRAN)
++        case g77:
++        case pgf77:
++        case f2c:
++           set NumUS=2
++           breaksw
++        case gfortran:
++           set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4"
++           set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc"
++           set NumUS=1
++           breaksw
++        case ifort:
++           set NumUS=1
++           breaksw
++        default:
++           echo Please spell your x86_64 compiler correctly.
++           exit 4
++     endsw
++
++     set CLIBS  = "%%PTHREAD_LIB%%"
++     set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=$NumUS"
++     set AR_FLAGS     = 'cr'
++     set RANLIB_FLAGS = ' '
++
++  endif
+ 
+ # ------------------------- #
+ # Mac OS X (10.2 or 10.3)   #
+
+
diff --git a/science/gamess/files/patch-lked b/science/gamess/files/patch-lked
new file mode 100644
index 000000000000..d20fe27f579c
--- /dev/null
+++ b/science/gamess/files/patch-lked
@@ -0,0 +1,59 @@
+--- 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,
+ #       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
+ #  2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=%%ARCH%%
++#chdir /u1/mike/gamess
+ #
+ #    ---- and now the script begins...
+ #
+@@ -442,6 +442,23 @@
+ #      MacIntosh, clauses for using g77 or xlf.
+ #      If Atlas was downloaded, it may be a little faster than Apple's.
+ #
++if ($TARGET == freebsd-i386) then
++   set LDR=%%FC%%
++   set LDOPTS=''
++   set LIBRARIES=''
++   set BLAS="-L%%PREFIX%%/lib %%BLAS%% %%LIBSVM%% %%LIBG2C%%"
++   set VECTOR=' '
++   set QUICHE='zunix.o'
++endif
++if ($TARGET == freebsd-amd64) then
++   set LDR=%%FC%%
++   set LDOPTS=''
++   set LIBRARIES=''
++   set BLAS="-L%%PREFIX%%/lib %%BLAS%%"
++   set VECTOR=' '
++   set QUICHE='zunix.o'
++endif
++
+ if ($TARGET == mac32) then
+    set LDR='g77'
+    set LDOPTS='-Wl,-multiply_defined -Wl,suppress' # add '-Wl,-M' for load map
+@@ -549,6 +566,8 @@
+    case hpux64:
+    case ibm32:
+    case ibm64:
++   case freebsd-amd64:
++   case freebsd-i386:
+    case linux-ia64:
+    case linux-pc:
+    case mac32:
+@@ -556,7 +575,7 @@
+    case sgi32:
+    case sun32:
+    case sun64:
+-      set MSG_LIBRARIES='../ddi/libddi.a -lpthread'
++      set MSG_LIBRARIES='../ddi/libddi.a %%PTHREAD_LIBS%%'
+ #                    Solaris 2.6 needs -lposix4 instead of -lrt
+       if (($TARGET == sun32)     || ($TARGET == sun64) || \
+           ($TARGET == fuji-pp32) || ($TARGET == fuji-pp64)) then
diff --git a/science/gamess/files/patch-rungms b/science/gamess/files/patch-rungms
new file mode 100644
index 000000000000..7579dd4d6469
--- /dev/null
+++ b/science/gamess/files/patch-rungms
@@ -0,0 +1,133 @@
+--- rungms.orig	Mon Nov 20 08:09:11 2006
++++ rungms	Thu Mar  8 17:28:51 2007
+@@ -1,4 +1,4 @@
+-#!/bin/csh
++#!/bin/csh -f
+ #
+ #  27 Mar 06 - MWS 
+ #
+@@ -54,7 +54,14 @@
+ #       of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
+ #
+ set TARGET=sockets
+-set SCR=/scr/$USER
++set SCR=.
++if ($#argv == 0 ) then
++        echo "Usage: gamess <input file>"
++       exit
++endif
++set SCR=.
++set GMSPATH=/usr/local/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 @@
+ #
+ #  ---- the top third of the script is input and other file assignments ----
+ #
+-echo ----- GAMESS execution script -----
++#echo ----- GAMESS execution script -----
+ set master=`hostname`
+-echo This job is running on host $master
+-echo under operating system `uname` at `date`
+-echo "Available scratch disk space (Kbyte units) at beginning of the job is"
+-df -k $SCR
++#echo This job is running on host $master
++#echo under operating system `uname` at `date`
++#echo "Available scratch disk space (Kbyte units) at beginning of the job is"
++#df -k $SCR
++
++set JOBORG=$JOB
++set JOB=$JOB:r      # strip off possible .inp
++
++if (-e $JOBORG) then
++   cp  $JOBORG $SCR/$JOB.F05
++else	
++   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
+-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 $JOB.inp does not exist.  Please fix and resubmit."
+-      exit 4
+-   endif
+-endif
++#if ($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 $JOB.inp does not exist.  Please fix and resubmit."
++#      exit 4
++#   endif
++#endif
+ 
+ #  file assignments.
+ #
+@@ -112,16 +129,16 @@
+ #  d. see NEO plug-in code's documentation regarding the NUCBAS file.
+ #         Note that you must edit a+b, but will probably skip c+d.
+ #
+-set echo
++# set echo
+ #                        ASCII input files (see explanation above)
+-setenv ERICFMT ~mike/gamess/ericfmt.dat
+-setenv MCPPATH ~mike/gamess/mcpdata
++setenv  ERICFMT %%PREFIX%%/share/gamess/ericfmt.dat
++setenv  MCPPATH %%PREFIX%%/share/gamess/mcpdata
+ setenv  EXTBAS /dev/null
+ setenv  NUCBAS /dev/null
+ #
+-setenv IRCDATA ~$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
+@@ -151,8 +168,8 @@
+ 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
+@@ -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-descr b/science/gamess/pkg-descr
new file mode 100644
index 000000000000..de5d8b11984a
--- /dev/null
+++ b/science/gamess/pkg-descr
@@ -0,0 +1,16 @@
+GAMESS is freely available ab-initio molecular orbital
+calculation program calculates energy, molecular structure,
+vibrational frequencies from the basic principle of quantum mechanics.
+
+A site license for GAMESS is available at no cost to both academic
+and industrial users. Please refer
+http://wwwmsg.fi.ameslab.gov/GAMESS/dist.menu.html
+for details.
+
+We also included simple launcher called `gamess'
+for your convenience. You don't set any environment variable
+to run gamess. Just type 
+% gamess <somefile.inp>
+is enough.
+
+WWW: http://wwwmsg.fi.ameslab.gov/GAMESS/
diff --git a/science/gamess/pkg-plist b/science/gamess/pkg-plist
new file mode 100644
index 000000000000..71a5e48bea63
--- /dev/null
+++ b/science/gamess/pkg-plist
@@ -0,0 +1,56 @@
+bin/gamess
+bin/gms/ddikick.x
+bin/gms/gamess.00.x
+share/doc/gamess/INPUT.DOC
+share/doc/gamess/INTRO.DOC
+share/doc/gamess/IRON.DOC
+share/doc/gamess/PROG.DOC
+share/doc/gamess/REFS.DOC
+share/doc/gamess/TESTS.DOC
+share/gamess/ericfmt.dat
+share/examples/gamess/exam01.inp
+share/examples/gamess/exam02.inp
+share/examples/gamess/exam03.inp
+share/examples/gamess/exam04.inp
+share/examples/gamess/exam05.inp
+share/examples/gamess/exam06.inp
+share/examples/gamess/exam07.inp
+share/examples/gamess/exam08.inp
+share/examples/gamess/exam09.inp
+share/examples/gamess/exam10.inp
+share/examples/gamess/exam11.inp
+share/examples/gamess/exam12.inp
+share/examples/gamess/exam13.inp
+share/examples/gamess/exam14.inp
+share/examples/gamess/exam15.inp
+share/examples/gamess/exam16.inp
+share/examples/gamess/exam17.inp
+share/examples/gamess/exam18.inp
+share/examples/gamess/exam19.inp
+share/examples/gamess/exam20.inp
+share/examples/gamess/exam21.inp
+share/examples/gamess/exam22.inp
+share/examples/gamess/exam23.inp
+share/examples/gamess/exam24.inp
+share/examples/gamess/exam25.inp
+share/examples/gamess/exam26.inp
+share/examples/gamess/exam27.inp
+share/examples/gamess/exam28.inp
+share/examples/gamess/exam29.inp
+share/examples/gamess/exam30.inp
+share/examples/gamess/exam31.inp
+share/examples/gamess/exam32.inp
+share/examples/gamess/exam33.inp
+share/examples/gamess/exam34.inp
+share/examples/gamess/exam35.inp
+share/examples/gamess/exam36.inp
+share/examples/gamess/exam37.inp
+share/examples/gamess/exam38.inp
+share/examples/gamess/exam39.inp
+share/examples/gamess/exam40.inp
+share/examples/gamess/exam41.inp
+@dirrm bin/gms
+@dirrm share/doc/gamess
+@dirrm share/gamess
+@dirrm share/examples/gamess
+