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-rw-r--r--science/gamess/Makefile164
-rw-r--r--science/gamess/distinfo2
-rw-r--r--science/gamess/files/Makefile.tools11
-rw-r--r--science/gamess/files/Makefile.top11
-rw-r--r--science/gamess/files/install.info15
-rw-r--r--science/gamess/files/patch-comp322
-rw-r--r--science/gamess/files/patch-compall38
-rw-r--r--science/gamess/files/patch-compddi82
-rw-r--r--science/gamess/files/patch-gms-files.csh13
-rw-r--r--science/gamess/files/patch-lked288
-rw-r--r--science/gamess/files/patch-rungms21
-rw-r--r--science/gamess/files/patch-zunix.c10
-rw-r--r--science/gamess/pkg-descr16
-rw-r--r--science/gamess/pkg-message13
-rw-r--r--science/gamess/pkg-plist154
15 files changed, 0 insertions, 1160 deletions
diff --git a/science/gamess/Makefile b/science/gamess/Makefile
deleted file mode 100644
index 2645cc13ee94..000000000000
--- a/science/gamess/Makefile
+++ /dev/null
@@ -1,164 +0,0 @@
-# Created by: NAKATA Maho <maho@FreeBSD.org>
-# $FreeBSD$
-
-PORTNAME= gamess
-PORTVERSION= ${SNAPDATE}
-PORTREVISION= 1
-CATEGORIES= science
-MASTER_SITES= #http://www.msg.ameslab.gov/GAMESS/License_Agreement.html
-DISTNAME= gamess-current
-DIST_SUBDIR= ${PORTNAME}/${PORTVERSION}
-
-MAINTAINER= ports@FreeBSD.org
-COMMENT= Freely obtainable ab-initio molecular orbital calculation program
-
-USES= fortran gmake
-WRKSRC= ${WRKDIR}/gamess
-SNAPDATE= 20130501.1
-
-RESTRICTED= No Redistribution
-
-.if !exists(${DISTDIR}/${DISTFILES})
-IGNORE=you must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/download.html. Please select "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable
-.endif
-
-MANUAL_PACKAGE_BUILD=You must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/download.html. Please select "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable.
-
-NO_STAGE= yes
-.include <bsd.port.pre.mk>
-
-.if exists(${LOCALBASE}/lib/libgoto2.so)
-WITH_BLAS?= gotoblas
-.elif exists(${LOCALBASE}/lib/libatlas.so)
-WITH_BLAS?= atlas
-.else
-WITH_BLAS?= reference
-.endif
-
-. if ${WITH_BLAS} == reference
-LIB_DEPENDS+= libblas.so:${PORTSDIR}/math/blas
-LIB_DEPENDS+= liblapack.so:${PORTSDIR}/math/lapack
-BLAS= -lblas
-LAPACK= -llapack
-.elif ${WITH_BLAS} == gotoblas
-LIB_DEPENDS+= libgoto2.so:${PORTSDIR}/math/gotoblas
-BLAS= -lgoto2p
-LAPACK= -lgoto2p
-.elif ${WITH_BLAS} == atlas
-LIB_DEPENDS+= libatlas.so:${PORTSDIR}/math/atlas
-BLAS= -lptf77blas
-LAPACK= -lalapack -lptcblas
-.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:
- ${CP} ${FILESDIR}/install.info ${WRKSRC}
- ${CP} ${FILESDIR}/Makefile.top ${WRKSRC}/Makefile
- @${REINPLACE_CMD} -e 's+%%PREFIX%%+${PREFIX}+g' ${WRKSRC}/gms-files.csh
-.if ${ARCH} == "amd64"
- @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/comp
- @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/compall
- @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/ddi/compddi
- @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/lked
- @${REINPLACE_CMD} -e 's+%%GMS_TARGET%%+freebsd64+g' ${WRKSRC}/install.info
-.elif ${ARCH} == "i386"
- @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/comp
- @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/compall
- @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/ddi/compddi
- @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/lked
- @${REINPLACE_CMD} -e 's+%%GMS_TARGET%%+freebsd32+g' ${WRKSRC}/install.info
-.endif
- @${REINPLACE_CMD} -e 's+%%GMS_PATH%%+${WRKSRC}+g ; \
- s+%%GMS_BUILD_DIR%%+${WRKSRC}+g ; \
- s+%%GMS_FORTRAN%%+${FORTRAN}+g ; \
- s+%%FC%%+${FC}+g ; \
- s+%%GMS_GFORTRAN_VERNO%%+${GCC_DEFAULT_VERSION}+g ; \
- s+%%GMS_DDI_COMM%%+sockets+g ; \
- s+%%GMS_MATHLIB%%+none+g ; \
- s+%%GMS_MATHLIB_PATH%%+${LOCALBASE}/lib+g' ${WRKSRC}/install.info
- ${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
- s+%%LDFLAGS%%+${LDFLAGS}+g ; \
- s+%%LOCALBASE%%+${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+%%FFLAGS%%+${FFLAGS}+g' \
- ${WRKSRC}/comp
- ${REINPLACE_CMD} -e 's+%%CC%%+${CC}+g' \
- ${WRKSRC}/compall
- ${REINPLACE_CMD} -e 's+%%PREFIX%%+${PREFIX}+g' \
- ${WRKSRC}/rungms
- ${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
- s+%%GMS_FORTRAN%%+${FORTRAN}+g ; \
- s+%%PTHREAD_CFLAGS%%+${PTHREAD_CFLAGS}+g ; \
- s+%%PTHREAD_LIBS%%+${PTHREAD_LIBS}+g ; \
- s+%%UNDERSCORES%%+${UNDERSCORES}+g ; \
- s+%%CC%%+${CC}+g' \
- ${WRKSRC}/ddi/compddi
-
- ${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}; ${MAKE_CMD})
-
-do-install:
- ${MKDIR} ${PREFIX}/bin/gms
- ${MKDIR} ${PREFIX}/share/gamess
- ${MKDIR} ${PREFIX}/share/gamess/mcpdata
- ${MKDIR} ${PREFIX}/share/doc/gamess
- ${MKDIR} ${PREFIX}/share/examples/gamess
- ${INSTALL_SCRIPT} ${WRKDIR}/gamess/rungms ${PREFIX}/bin/gamess
- ${CHMOD} 555 ${PREFIX}/bin/gamess
- ${INSTALL_SCRIPT} ${WRKDIR}/gamess/gms-files.csh ${PREFIX}/bin/gms
- ${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/standard/*.inp ${PREFIX}/share/examples/gamess/
- ${MKDIR} ${PREFIX}/share/gamess/auxdata
- ${MKDIR} ${PREFIX}/share/gamess/auxdata/BASES
- ${MKDIR} ${PREFIX}/share/gamess/auxdata/EFP
- ${MKDIR} ${PREFIX}/share/gamess/auxdata/MCP
- ${MKDIR} ${PREFIX}/share/gamess/auxdata/QUANPOL
- ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/ericfmt.dat ${PREFIX}/share/gamess/auxdata/
- ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/BASES/* ${PREFIX}/share/gamess/auxdata/BASES
- ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/EFP/* ${PREFIX}/share/gamess/auxdata/EFP
- ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/MCP/* ${PREFIX}/share/gamess/auxdata/MCP
- ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/QUANPOL/* ${PREFIX}/share/gamess/auxdata/QUANPOL
- ${INSTALL_DATA} ${WRKDIR}/gamess/ddi/readme.ddi ${PREFIX}/share/doc/gamess/
-
-.include <bsd.port.post.mk>
diff --git a/science/gamess/distinfo b/science/gamess/distinfo
deleted file mode 100644
index 5e8d1f486fb8..000000000000
--- a/science/gamess/distinfo
+++ /dev/null
@@ -1,2 +0,0 @@
-SHA256 (gamess/20130501.1/gamess-current.tar.gz) = 315e6fa8f1947d8419b6f1adccf3fc7dd47b581fce107d304b7b99ef0cb15498
-SIZE (gamess/20130501.1/gamess-current.tar.gz) = 29013211
diff --git a/science/gamess/files/Makefile.tools b/science/gamess/files/Makefile.tools
deleted file mode 100644
index 6943a7b77a53..000000000000
--- a/science/gamess/files/Makefile.tools
+++ /dev/null
@@ -1,11 +0,0 @@
-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
deleted file mode 100644
index f39cbaa33782..000000000000
--- a/science/gamess/files/Makefile.top
+++ /dev/null
@@ -1,11 +0,0 @@
-# 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/install.info b/science/gamess/files/install.info
deleted file mode 100644
index 4fe3c0fc6f73..000000000000
--- a/science/gamess/files/install.info
+++ /dev/null
@@ -1,15 +0,0 @@
-#!/bin/csh
-# $FreeBSD$
-# compilation configuration for GAMESS
-setenv GMS_PATH %%GMS_PATH%%
-setenv GMS_BUILD_DIR %%GMS_BUILD_DIR%%
-# machine type
-setenv GMS_TARGET %%GMS_TARGET%%
-# FORTRAN compiler setup
-setenv GMS_FORTRAN %%GMS_FORTRAN%%
-setenv GMS_GFORTRAN_VERNO %%GMS_GFORTRAN_VERNO%%
-# mathematical library setup
-setenv GMS_MATHLIB %%GMS_MATHLIB%%
-setenv GMS_MATHLIB_PATH %%GMS_MATHLIB_PATH%%
-# parallel message passing model setup
-setenv GMS_DDI_COMM %%GMS_DDI_COMM%%
diff --git a/science/gamess/files/patch-comp b/science/gamess/files/patch-comp
deleted file mode 100644
index 7d76843c8846..000000000000
--- a/science/gamess/files/patch-comp
+++ /dev/null
@@ -1,322 +0,0 @@
---- comp.orig 2012-12-05 05:49:41.000000000 +0900
-+++ comp 2013-02-27 15:56:56.000000000 +0900
-@@ -97,6 +97,8 @@
- if ($TARGET == ibm-bg) set OK=true
- if ($TARGET == linux32) set OK=true
- if ($TARGET == linux64) set OK=true
-+if ($TARGET == freebsd32) set OK=true
-+if ($TARGET == freebsd64) set OK=true
- if ($TARGET == mac32) set OK=true
- if ($TARGET == mac64) set OK=true
- if ($TARGET == necsx) set OK=true
-@@ -149,6 +151,8 @@
- if ($TARGET == ibm-bg) set BLAS3=true
- if (($TARGET == linux32) && ($GMS_MATHLIB != none)) set BLAS3=true
- if (($TARGET == linux64) && ($GMS_MATHLIB != none)) set BLAS3=true
-+if (($TARGET == freebsd32) && ($GMS_MATHLIB != none)) set BLAS3=true
-+if (($TARGET == freebsd64) && ($GMS_MATHLIB != none)) set BLAS3=true
- if ($TARGET == mac32) set BLAS3=true
- if ($TARGET == mac64) set BLAS3=true
- if ($TARGET == sgi32) set BLAS3=true
-@@ -579,6 +583,26 @@
- endif
- endif
- #
-+if ($TARGET == freebsd32) then
-+ setenv MACHIN '*I32'
-+ if ($MODULE == ddi) setenv MACHIN '*SOC'
-+ if ($MODULE == iolib) setenv MACHIN '*UNX'
-+ if ($MODULE == unport) setenv MACHIN '*L32'
-+endif
-+#
-+if ($TARGET == freebsd64) then
-+ setenv MACHIN '*I64'
-+ if ($MODULE == ddi) setenv MACHIN '*SOC'
-+ if ($MODULE == iolib) setenv MACHIN '*UNX'
-+ if ($MODULE == unport) then
-+ if ($GMS_FORTRAN == ifort) then
-+ setenv MACHIN '*INT'
-+ else
-+ setenv MACHIN '*L64'
-+ endif
-+ endif
-+endif
-+
- if ($TARGET == mac32) then
- setenv MACHIN '*I32'
- if ($MODULE == ddi) setenv MACHIN '*SOC'
-@@ -1640,6 +1664,137 @@
- endsw
- # ... end of Linux on 32 bit processors.
- endif
-+if ($TARGET == freebsd32) then
-+#
-+# there are three supported 32 bit compilers: g77, gfortran, ifort
-+# g77,
-+# the gnu FORTRAN being included in older Linux distributions
-+# lacks support for unit numbers over 99, or REAL*16
-+# gfortran,
-+# the gnu FORTRAN being included in newer Linux distributions
-+# this allows unit numbers over 99, but not REAL*16
-+# Intel's commercial ifort,
-+# supports unit numbers above 99 and REAL*16 (runs all of GAMESS)
-+
-+ switch ($GMS_FORTRAN)
-+#
-+# The meaning of g77's flags are
-+# -O0, -O1, -O2, -O3 are the optimization levels, -O means -O1
-+# -Wno-globals -fno-globals together suppress argument type checking.
-+# -fautomatic defeats use of static storage
-+# -malign-double uses 64 bit data alignment
-+# g77 does not support FORTRAN logical units above 99, or 128 bit math.
-+#
-+ case g77:
-+ set OPT = '-O2'
-+ if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
-+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
-+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
-+ mv -f $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) || ($MODULE == inputa) || \
-+ ($MODULE == gamess) || ($MODULE == mp2ims)) then
-+ mv -f $MODULE_F $MODULE.junk
-+ sed -e "s/MXUNIT=299/MXUNIT=99/g" $MODULE.junk > $MODULE_F
-+ rm -f $MODULE.junk
-+ endif
-+ set echo
-+ g77 -c $OPT -malign-double -fautomatic \
-+ -Wno-globals -fno-globals $MODULE_F
-+ unset echo
-+ breaksw
-+#
-+# gfortran was included with Fedora Core distributions starting around FC4.
-+# This is a 32 bit version, i.e. not using -fdefault-integer-8!
-+# Unlike g77, gfortran allows for unit numbers above 100.
-+# Like g77, gfortran does not support quadruple precision.
-+# -Ox optimization level is from the gcc back end, x can be 0,1,2,3
-+# -std=legacy suppresses warnings about use of f77 constructs.
-+#
-+ case gfortran:
-+ set OPT='-O2'
-+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
-+ if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2
-+ if ($GMS_GFORTRAN_VERNO == 4.6) then
-+ if ($MODULE == cosmo) set OPT='-O0' # this issue seen in 4.6.x
-+ if ($MODULE == tddgrd) set OPT='-O0' # this issue seen in 4.6.1
-+ endif
-+ if ($GMS_GFORTRAN_VERNO == 4.7) then
-+ if ($MODULE == cosmo) set OPT='-O0'
-+ if ($MODULE == dcscf) set OPT='-O0'
-+ if ($MODULE == rohfcc) set OPT='-O0'
-+ if ($MODULE == tddgrd) set OPT='-O0'
-+ endif
-+# as of 4.6 tested in late 2011, gfortran can do q.p.!
-+ switch ($GMS_GFORTRAN_VERNO)
-+ case 4.0:
-+ case 4.1:
-+ case 4.2:
-+ case 4.3:
-+ case 4.4:
-+ case 4.5:
-+ set extraflags=''
-+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
-+ mv -f $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
-+ breaksw
-+ case 4.6:
-+ case 4.7:
-+ set extraflags='-fno-whole-file'
-+ breaksw
-+ default:
-+ echo Unrecognized gfortran version
-+ exit 4
-+ breaksw
-+ endsw
-+#
-+ set echo
-+ %%FC%% -c $OPT -std=legacy $MODULE_F
-+ unset echo
-+ breaksw
-+#
-+# 3. Intel Fortran Compiler for Linux
-+#
-+# Note that this is more agressive (-O3 compared to -O2) than the
-+# 64 bit compile below. If an ifort version gives you problems,
-+# drop the optimization back to -O2.
-+# Dmitri likes to use "-O3 -xN -ssp -unroll8 -ip -pad -opt_report",
-+# but that may cause certain ifort versions to fail on some files.
-+# See http://staff.aist.go.jp/d.g.fedorov/compgms.html for aggressive
-+# optimizations in 32 bit mode, as a function of the ifort version.
-+#
-+ case ifort:
-+ set OPT = '-O3'
-+ if ($MODULE == delocl) set OPT='-O0' # from Cheol
-+ if ($MODULE == prpamm) set OPT='-O0' # for exam13
-+ if ($MODULE == zheev) set OPT='-O0'
-+ set EXTRAOPT=" "
-+ if ($GMS_IFORT_VERNO >= 8) set EXTRAOPT="$EXTRAOPT -assume byterecl"
-+ if ($GMS_IFORT_VERNO >= 10) set EXTRAOPT="$EXTRAOPT -vec-report0"
-+ if ($GMS_IFORT_VERNO < 12) set EXTRAOPT="$EXTRAOPT -w95 -cm"
-+ if ($GMS_IFORT_VERNO >= 12) set EXTRAOPT="$EXTRAOPT -warn nousage -inline-level=0"
-+ set echo
-+ ifort -c -i4 $OPT -ftz -auto $EXTRAOPT $MODULE_F
-+ unset echo
-+ breaksw
-+#
-+ default:
-+ echo "Please spell your Linux 32 bit FORTRAN compiler name correctly."
-+ exit 4
-+ breaksw
-+ endsw
-+# ... end of FreeBSD on 32 bit processors.
-+endif
-+
-+
- #
- # ------ Linux on 64 bit chips ------
- # This should work on any 64 bit Linux release, for any type of
-@@ -1897,6 +2052,136 @@
- endsw
- # ... end of Linux on 64 bit processors.
- endif
-+
-+if ($TARGET == freebsd64) then
-+#
-+# there are two supported 64 bit compilers: gfortran, ifort
-+#
-+ switch ($GMS_FORTRAN)
-+
-+ case gfortran:
-+# -finit-real=<zero|inf|-inf|nan> could be interesting debug opt
-+# -fno-automatic forces static storage of all local variables
-+# -fno-whole-file suppresses argument's data type checking
-+ set OPT='-O2'
-+ if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
-+
-+ if ($GMS_GFORTRAN_VERNO == 4.6) then
-+ if ($MODULE == cosmo) set OPT='-O0' # this issue seen in 4.6.1
-+ if ($MODULE == tddgrd) set OPT='-O0' # exam41, seen in 4.6.1
-+ endif
-+ if ($GMS_GFORTRAN_VERNO == 4.7) then
-+ if ($MODULE == cosmo) set OPT='-O0'
-+ if ($MODULE == dcscf) set OPT='-O0' # exam44, seen in 4.7 only
-+ if ($MODULE == rohfcc) set OPT='-O0' # exam47, seen in 4.7 only
-+ if ($MODULE == tddgrd) set OPT='-O0'
-+ endif
-+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
-+
-+ set EXTRAOPT=" "
-+
-+ if (($MODULE == cchem) || ($MODULE == ga)) then
-+ mv $MODULE.f $MODULE.F
-+ set MODULE_F=$MODULE.F
-+ if ($GMS_LIBCCHEM == true) then
-+ if ($MODULE == cchem) set EXTRAOPT="-DHAVE_CCHEM $extraflags"
-+ if ($MODULE == ga) set EXTRAOPT="-I$GMS_PATH/libcchem/ga/include"
-+ endif
-+ endif
-+#
-+# as of 4.6 tested in late 2011, gfortran can do q.p.!
-+ switch ($GMS_GFORTRAN_VERNO)
-+ case 4.0:
-+ case 4.1:
-+ case 4.2:
-+ case 4.3:
-+ case 4.4:
-+ case 4.5:
-+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
-+ mv -f $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 $MODULE.junk
-+ endif
-+ breaksw
-+ case 4.6:
-+ case 4.7:
-+ set EXTRAOPT="$EXTRAOPT -fno-whole-file"
-+ breaksw
-+ default:
-+ echo Unrecognized gfortran version
-+ exit 4
-+ breaksw
-+ endsw
-+
-+ set echo
-+ %%FC%% -c -fdefault-integer-8 $OPT -std=legacy $EXTRAOPT $MODULE_F
-+ unset echo
-+ breaksw
-+
-+ case ifort:
-+# -i4/-i8 set default integer length
-+# -On can have n=1,2,3. Use of 3 caused problems with earlier
-+# compilers, so it isn't being used here. Try it if you like.
-+# stack storage for locals is governed by -auto versus -save.
-+# -assume byterecl was introduced at ifort 8.0 (older versions will
-+# print a message saying this flag is ignored). Newer versions
-+# need this so that direct access file opens are measured in
-+# bytes rather than the new default in v8.0, namely 4-byte units.
-+# -vec-report0 suppresses loop vectorization messages (new in 10.0)
-+# -w95 suppresses Hollerith initialization and other f90-like warnings
-+# -cm means suppress comments about programming practices,
-+# these two options spelled '-warn nousage' at version 12.
-+# -WB means warn but don't fail on out-of-bounds array references
-+# -ftz flushes underflow results to zero
-+#
-+ set OPT = '-O2'
-+ if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
-+# alas, I'm so tired of hearing about so many versions failing to
-+# diagonalize, that this time critical code is run w/o optimization.
-+# Very many (all?) ifort versions have problems with eigen.src.
-+ if ($MODULE == eigen) set OPT='-O0' # read note just above.
-+ if ($MODULE == fmo) set OPT='-O1' # 12.0.4, exam37
-+ if ($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
-+ if ($MODULE == prpel) set OPT='-O1' # 10.0, exam13
-+ if (($MODULE == rohfcc) && ($GMS_IFORT_VERNO == 12)) \
-+ set OPT='-O0' # exam42+exam47 (op.sh.CC,IP-EOM)
-+ if ($MODULE == tdxitr) set OPT='-O1' # 10.0, exam39
-+ if ($MODULE == vscf) set OPT='-O0' # intensities for combinations
-+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
-+
-+ set EXTRAOPT=" "
-+
-+ if (($MODULE == cchem) || ($MODULE == ga)) then
-+ mv $MODULE.f $MODULE.F
-+ set MODULE_F=$MODULE.F
-+ if ($GMS_LIBCCHEM == true) then
-+ if ($MODULE == cchem) set EXTRAOPT="-DHAVE_CCHEM"
-+ if ($MODULE == ga) set EXTRAOPT="-I$GMS_PATH/libcchem/ga/include"
-+ endif
-+ endif
-+
-+ if ($GMS_IFORT_VERNO >= 8) set EXTRAOPT="$EXTRAOPT -assume byterecl"
-+ if ($GMS_IFORT_VERNO >= 10) set EXTRAOPT="$EXTRAOPT -vec-report0"
-+ if ($GMS_IFORT_VERNO < 12) set EXTRAOPT="$EXTRAOPT -w95 -cm"
-+ if ($GMS_IFORT_VERNO >= 12) set EXTRAOPT="$EXTRAOPT -warn nousage -inline-level=0"
-+ set echo
-+ ifort -c -i8 $OPT -ftz -auto $EXTRAOPT $MODULE_F
-+ unset echo
-+ breaksw
-+#
-+ default:
-+ echo "Please spell your FreeBSD 64 bit FORTRAN compiler name correctly."
-+ exit 4
-+ breaksw
-+ endsw
-+# ... end of FreeBSD on 64 bit processors.
-+endif
-+
-+
- #
- # Apple Macintosh system using OS X
- # jargon: 10.0=cheetah, 10.1=puma, 10.2=jaguar, 10.3=panther,
diff --git a/science/gamess/files/patch-compall b/science/gamess/files/patch-compall
deleted file mode 100644
index 27a1c1e4ec88..000000000000
--- a/science/gamess/files/patch-compall
+++ /dev/null
@@ -1,38 +0,0 @@
---- compall.orig 2012-09-07 22:32:57.000000000 +0900
-+++ compall 2013-02-27 15:59:37.000000000 +0900
-@@ -58,6 +58,8 @@
- if (($TARGET == ibm-bg) && ($GMS_BG_MODEL == P)) set CCOMP='bgxlc_r'
- if ($TARGET == linux32) set CCOMP='gcc'
- if ($TARGET == linux64) set CCOMP='gcc'
-+if ($TARGET == freebsd32) set CCOMP='%%CC%%'
-+if ($TARGET == freebsd64) set CCOMP='%%CC%%'
- if ($TARGET == necsx) set CCOMP='c++'
- #
- unset extraflags
-@@ -96,6 +98,8 @@
- if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
- endif
-+if ($TARGET == freebsd32) set extraflags='-DLINUX32'
-+if ($TARGET == freebsd64) set extraflags='-DLINUX64 -m64'
- if ($TARGET == mac32) set extraflags='-DLINUX32'
- if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
- if ($TARGET == necsx) set extraflags='-DNECSX -size_t64'
-@@ -211,6 +215,8 @@
- if ($TARGET == ibm-bg) ./comp blas
- if ($TARGET == linux32) ./comp blas
- if ($TARGET == linux64) ./comp blas
-+if ($TARGET == freebsd32) ./comp blas
-+if ($TARGET == freebsd64) ./comp blas
- if ($TARGET == mac64) ./comp blas
- if ($TARGET == sun32) ./comp blas
- if ($TARGET == sun64) ./comp blas
-@@ -547,6 +553,8 @@
- set VB2000=false
- if ($TARGET == linux64) set VB2000=true
- if ($TARGET == linux32) set VB2000=true
-+if ($TARGET == freebsd64) set VB2000=true
-+if ($TARGET == freebsd32) set VB2000=true
- if ($TARGET == mac64) set VB2000=true
- if ($VB2000 == true) then
- ./comp vb2000
diff --git a/science/gamess/files/patch-compddi b/science/gamess/files/patch-compddi
deleted file mode 100644
index b80836382993..000000000000
--- a/science/gamess/files/patch-compddi
+++ /dev/null
@@ -1,82 +0,0 @@
---- ddi/compddi.orig 2013-03-05 12:39:40.000000000 +0900
-+++ ddi/compddi 2013-03-05 12:40:52.000000000 +0900
-@@ -630,7 +630,79 @@
- set FORT_FLAGS = '-O2 -qarch=440 -qflag=W:W -qhalt=W -qnosave '
- set FORT_LIBS = ''
- endif
-+# --------------------------------------- #
-+# FreeBSD for x86 PCs #
-+# --------------------------------------- #
-
-+ if($TARGET == freebsd32) then
-+
-+ set FORTRAN=%%GMS_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 FORT_FLAGS = '-O2'
-+ set AR_FLAGS = 'cr'
-+ set RANLIB_FLAGS = ' '
-+ set FORT_LIBS = ' '
-+ endif
-+
-+# ------------- #
-+# FreeBSD amd64 #
-+# ------------- #
-+ if($TARGET == freebsd64) then
-+
-+ set CC = %%CC%%
-+ set CFLAGS = "-DLINUX -m64 -O3 -fstrict-aliasing -I./include"
-+
-+ set FORTRAN=%%GMS_FORTRAN%%
-+ switch ($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 FORT_FLAGS = "-O2 $ARCH -fdefault-integer-8 -std=legacy"
-+ set NumUS=1
-+ breaksw
-+ case ifort:
-+ set NumUS=1
-+ breaksw
-+ default:
-+ echo Please spell your x86_64 compiler correctly.
-+ exit 4
-+ endsw
-+
-+ set CLIBS = "%%PTHREAD_LIBS%%"
-+ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=$NumUS"
-+ set AR_FLAGS = 'cr'
-+ set RANLIB_FLAGS = ' '
-+ set FORT_LIBS = ' '
-+ endif
-
- # ---------------------------------------- #
- # Linux for 32 bit systems (Red Hat, etc.) #
diff --git a/science/gamess/files/patch-gms-files.csh b/science/gamess/files/patch-gms-files.csh
deleted file mode 100644
index b6bf0b877f34..000000000000
--- a/science/gamess/files/patch-gms-files.csh
+++ /dev/null
@@ -1,13 +0,0 @@
-$FreeBSD$
-
---- gms-files.csh 2013-03-05 18:04:02.000000000 +0900
-+++ gms-files.csh 2013-03-05 18:05:38.000000000 +0900
-@@ -28,7 +28,7 @@
- # to see all the file definitions (one is just below).
- #
- #---quiet---set echo
--setenv AUXDATA $GMSPATH/auxdata
-+setenv AUXDATA %%PREFIX%%/share/gamess/auxdata
- setenv EXTBAS /dev/null
- setenv NUCBAS /dev/null
- setenv POSBAS /dev/null
diff --git a/science/gamess/files/patch-lked b/science/gamess/files/patch-lked
deleted file mode 100644
index e9075b2fc12d..000000000000
--- a/science/gamess/files/patch-lked
+++ /dev/null
@@ -1,288 +0,0 @@
---- lked.orig 2012-10-27 01:12:07.000000000 +0900
-+++ lked 2013-02-27 16:06:32.000000000 +0900
-@@ -57,6 +57,8 @@
- set VB2000=false
- if ($TARGET == linux64) set VB2000=true
- if ($TARGET == linux32) set VB2000=true
-+if ($TARGET == freebsd64) set VB2000=true
-+if ($TARGET == freebsd32) set VB2000=true
- if ($TARGET == mac64) set VB2000=true
- set XMVB=false
- #
-@@ -632,6 +634,243 @@
- endif
- #
- endif
-+
-+if ($TARGET == freebsd32) then
-+ set VECTOR=' '
-+ set QUICHE='zunix.o'
-+#
-+# settings which depend on the compiler choice:
-+#
-+ switch ($GMS_FORTRAN)
-+ case g77:
-+ set LDR='g77'
-+ set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set FORTLIBS=' '
-+ breaksw
-+ case gfortran:
-+ set LDR=%%FC%%
-+ set LDOPTS=' '
-+ set FORTLIBS=' '
-+ breaksw
-+ case ifort:
-+ set LDR='ifort'
-+ set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set FORTLIBS='-Vaxlib'
-+ breaksw
-+ case f2c:
-+ set LDR='gcc'
-+ set LDOPTS=' '
-+ set FORTLIBS='-lf2c -lm'
-+ breaksw
-+ default:
-+ echo Please spell your freebsd32 compiler correctly.
-+ exit 4
-+ endsw
-+#
-+# settings which depend on the math library: mkl, atlas, acml, none
-+#
-+ switch ($GMS_MATHLIB)
-+
-+# for MKL, we lack experience. The following is the 64-bit
-+# stuff, with all 64's removed. It might be right!
-+# For the case of "11", this has actually been verified.
-+ case mkl:
-+ set mpath=$GMS_MATHLIB_PATH
-+ switch ($GMS_MKL_VERNO)
-+ case 8:
-+ set MATHLIBS="-L$mpath -lmkl_lapack -lmkl -lguide -lpthread"
-+ breaksw
-+ case 9:
-+ set MATHLIBS="-L$mpath -lmkl_lapack -lmkl -lguide -lpthread"
-+ breaksw
-+ case 10:
-+ # next one forces single-threaded usage only...exactly what we want.
-+ set MATHLIBS="-L$mpath -lmkl_intel -lmkl_sequential -lmkl_core"
-+ breaksw
-+ case 11:
-+ case 12:
-+ # next attempts a static link, whereas 10 above is a dynamic link.
-+ # if this fails to work, try the version 10 lines shown just above.
-+ set MATHLIBS="$mpath/libmkl_intel.a"
-+ set MATHLIBS="$MATHLIBS $mpath/libmkl_sequential.a"
-+ set MATHLIBS="$MATHLIBS $mpath/libmkl_core.a"
-+ breaksw
-+ default:
-+ echo "unknown version number for MKL/linux32"
-+ echo "please edit 'lked' to select the right 32 bit MKL libraries."
-+ exit
-+ breaksw
-+ endsw
-+ set BLAS=' '
-+ breaksw
-+
-+ case atlas:
-+ # 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.
-+ # See the 64 bit Atlas below for a way to fix the linker's
-+ # not being able to locate -lf77blas, if that happens.
-+ 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 BLAS=' '
-+ breaksw
-+
-+ case acml:
-+ # do a static link so that only compile node needs to install ACML
-+ set MATHLIBS="$GMS_MATHLIB_PATH/libacml.a"
-+ set BLAS=' '
-+ breaksw
-+
-+ case none:
-+ default:
-+ echo "Warning. No math library was found, you should install one."
-+ echo " MP2 calculations speed up about 2x with a math library."
-+ echo "CCSD(T) calculations speed up about 5x with a math library."
-+ set BLAS='%%BLAS%% %%LAPACK%%'
-+ set MATHLIBS=' '
-+ breaksw
-+ endsw
-+#
-+ set LIBRARIES="$FORTLIBS $MATHLIBS"
-+endif
-+#
-+# ------ FreeBSD on 64 bit chips -----
-+#
-+if ($TARGET == freebsd64) then
-+ set VECTOR=' '
-+ set QUICHE='zunix.o'
-+#
-+# settings which depend on the FORTRAN:
-+#
-+ switch ($GMS_FORTRAN)
-+ case gfortran:
-+ set LDR=%%FC%%
-+ set LDOPTS=' '
-+ set FORTLIBS=' '
-+ breaksw
-+ case ifort:
-+ set LDR='ifort'
-+ set LDOPTS='-i8' # -Wl,-M generates a load map
-+# this auxiliary library seems to have disappeared in ifort 10
-+ set FORTLIBS=' '
-+ if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
-+ breaksw
-+ default:
-+ echo "don't know how to use a freebsd64 compiler named $GMS_FORTRAN"
-+ exit 4
-+ breaksw
-+ endsw
-+#
-+# settings which depend on the math library: mkl, atlas, acml, none
-+#
-+ switch ($GMS_MATHLIB)
-+
-+ case mkl:
-+ set mpath=$GMS_MATHLIB_PATH
-+ set mklver=$GMS_MKL_VERNO
-+ if ($CCHEM == true) set mklver=${mklver}-so
-+ switch ($mklver)
-+ case 8:
-+ set MATHLIBS="-L$mpath -lmkl_lapack64 -lmkl -lguide -lpthread"
-+ breaksw
-+ case 9:
-+ set MATHLIBS="-L$mpath -lmkl_lapack -lmkl -lguide -lpthread"
-+ breaksw
-+ breaksw
-+ case 10:
-+ case 11:
-+ case 12:
-+ # next are a static link, in single-threaded mode (serial BLAS).
-+ # The choices preclude any need to
-+ # a) install .so shared object libraries on every node,
-+ # b) define LD_LIBRARY_PATH to find the .so libraries, or
-+ # c) define MKL_NUM_THREADS=1
-+ # If desired, there is a single-threaded shared object link below.
-+ # Note, there's now a gfortran-specific compiler interface library.
-+ set iflib=intel
-+ if ($GMS_FORTRAN == gfortran) set iflib=gf
-+ set MATHLIBS=" $mpath/libmkl_${iflib}_ilp64.a"
-+ set MATHLIBS="$MATHLIBS $mpath/libmkl_sequential.a"
-+ set MATHLIBS="$MATHLIBS $mpath/libmkl_core.a"
-+ breaksw
-+ case 10-so:
-+ case 11-so:
-+ case 12-so:
-+ # next one chooses dynamic linking (so= shared object libs)
-+ # Just hand edit GMS_MKL_VERNO in your 'install.info' to use this.
-+ # run-time libs (and LD_LIBRARY_PATH) needed on every compute node!
-+ # note that it does force single-threaded usage.
-+ # LIBCCHEM fails to link properly against static libraries.
-+ # LIBCCHEM prefers to use threading
-+ set iflib=intel
-+ if ($GMS_FORTRAN == gfortran) set iflib=gf
-+ if ($CCHEM == false) then
-+ set MATHLIBS="-L$mpath -lmkl_${iflib}_ilp64 -lmkl_sequential -lmkl_core"
-+ else
-+ set MATHLIBS="-L$mpath -lmkl_${iflib}_ilp64 -lmkl_${iflib}_thread -lmkl_core -liomp5"
-+ endif
-+ breaksw
-+ default:
-+ echo "unknown version number for MKL/linux64"
-+ echo "please edit 'lked' to select the right 64 bit MKL libraries."
-+ exit
-+ breaksw
-+ endsw
-+ set BLAS=' '
-+ breaksw
-+
-+ case atlas:
-+ # 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.
-+ #
-+ # Some versions of Atlas come without proper setup to use them.
-+ # For example, you may need to give some specific version such
-+ # as 3.0 some generic names, by doing the right soft links:
-+ # chdir /usr/lib64/atlas (just 'lib' for linux32)
-+ # ln -s libatlas.so.3.0 libatlas.so
-+ # ln -s libblas.so.3.0 libblas.so
-+ # ln -s libcblas.so.3.0 libcblas.so
-+ # ln -s libf77blas.so.3.0 libf77blas.so
-+ # ln -s liblapack_atlas.so.3.0 liblapack.so
-+ # ln -s liblapack.so.3.0 liblapack.so
-+ # It is strange the RPM's don't do these soft links for us.
-+ 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 BLAS=' '
-+ breaksw
-+
-+ case acml:
-+ # do a static link so that only compile node needs to install ACML
-+ set MATHLIBS="$GMS_MATHLIB_PATH/libacml.a"
-+ # if you want to try a dynamic link, use this:
-+ #---set MATHLIBS="-L$GMS_MATHLIB_PATH -lacml -lacml_mv"
-+ set BLAS=' '
-+ breaksw
-+
-+ case none:
-+ default:
-+ echo "Warning. No math library was found, you should install one."
-+ echo " MP2 calculations speed up about 2x with a math library."
-+ echo "CCSD(T) calculations speed up about 5x with a math library."
-+ set BLAS='%%BLAS%% %%LAPACK%%'
-+ set MATHLIBS=' '
-+ breaksw
-+ endsw
-+#
-+ set LIBRARIES="$FORTLIBS $MATHLIBS"
-+endif
-+#
-+endif
-+
- #
- # MacIntosh
- #
-@@ -675,6 +914,23 @@
- set VECTOR=' '
- set QUICHE='zunix.o'
- endif
-+#FreeBSD settings
-+if ($TARGET == freebsd32) then
-+ set LDR=%%FC%%
-+ set LDOPTS='%%LDFLAGS%%'
-+ set LIBRARIES=''
-+ set BLAS="-L%%LOCALBASE%%/lib %%BLAS%% %%LIBSVM%% %%LIBG2C%%"
-+ set VECTOR=' '
-+ set QUICHE='zunix.o'
-+endif
-+if ($TARGET == freebsd64) then
-+ set LDR=%%FC%%
-+ set LDOPTS='%%LDFLAGS%%'
-+ set LIBRARIES=''
-+ set BLAS="-L%%LOCALBASE%%/lib %%BLAS%%"
-+ set VECTOR=' '
-+ set QUICHE='zunix.o'
-+endif
- #
- if ($TARGET == necsx) then
- set LDR='f90'
-@@ -1199,6 +1199,8 @@
- case ibm64:
- case linux32:
- case linux64:
-+ case freebsd32:
-+ case freebsd64:
- case mac32:
- case mac64:
- case sgi32:
diff --git a/science/gamess/files/patch-rungms b/science/gamess/files/patch-rungms
deleted file mode 100644
index 910b99fa94fa..000000000000
--- a/science/gamess/files/patch-rungms
+++ /dev/null
@@ -1,21 +0,0 @@
---- rungms 2013-03-05 17:53:14.000000000 +0900
-+++ rungms 2013-03-05 17:53:45.000000000 +0900
-@@ -1,4 +1,4 @@
--#!/bin/csh
-+#!/bin/csh -f
- #
- # last update = 26 October 2012
- #
-@@ -60,9 +60,9 @@
- # See also a very old LoadLeveler "ll-gms" for some IBM systems.
- #
- set TARGET=sockets
--set SCR=/scr/$USER
--set USERSCR=~$USER/scr
--set GMSPATH=/u1/mike/gamess
-+set SCR=.
-+set USERSCR=.
-+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
diff --git a/science/gamess/files/patch-zunix.c b/science/gamess/files/patch-zunix.c
deleted file mode 100644
index 2e1cd4cff1b0..000000000000
--- a/science/gamess/files/patch-zunix.c
+++ /dev/null
@@ -1,10 +0,0 @@
---- source/zunix.c~ 2008-10-31 23:05:41.000000000 +0900
-+++ source/zunix.c 2009-06-08 15:37:42.000000000 +0900
-@@ -440,7 +440,6 @@
- #ifdef LINUX64
-
- #include <stdlib.h>
--#include <malloc.h>
-
- #define FORTINT long
-
diff --git a/science/gamess/pkg-descr b/science/gamess/pkg-descr
deleted file mode 100644
index 9b2696c53bea..000000000000
--- a/science/gamess/pkg-descr
+++ /dev/null
@@ -1,16 +0,0 @@
-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://www.msg.ameslab.gov/gamess/download.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://www.msg.ameslab.gov/gamess/gamess.html
diff --git a/science/gamess/pkg-message b/science/gamess/pkg-message
deleted file mode 100644
index e445f5a70499..000000000000
--- a/science/gamess/pkg-message
+++ /dev/null
@@ -1,13 +0,0 @@
-WARNING!!WARNING!!WARNING!!WARNING!!
-
-If you got the following error
-'Error ENOMEM: Not enough memory to allocate ** bytes of shared memory.',
-then add ipc memory by:
-sudo sysctl -w kern.ipc.shmmax=3064372224
-sudo sysctl -w kern.ipc.shmall=748137
-or if you want to enable at boot time
-add following lines to
-kern.ipc.shmmax=3064372224
-kern.ipc.shmall=748137
-/boot/loader.conf
-.
diff --git a/science/gamess/pkg-plist b/science/gamess/pkg-plist
deleted file mode 100644
index 01bd8768f86b..000000000000
--- a/science/gamess/pkg-plist
+++ /dev/null
@@ -1,154 +0,0 @@
-bin/gamess
-bin/gms/ddikick.x
-bin/gms/gamess.00.x
-bin/gms/gms-files.csh
-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/doc/gamess/readme.ddi
-share/gamess/auxdata/ericfmt.dat
-share/gamess/auxdata/BASES/SPK-TZP
-share/gamess/auxdata/BASES/SPKRDZC
-share/gamess/auxdata/BASES/SPK-DZC
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-share/gamess/auxdata/BASES/SPKRTZP
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-share/gamess/auxdata/BASES/SPKRTZC
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-share/gamess/auxdata/EFP/ADENI2.efp
-share/gamess/auxdata/EFP/THYMI2.efp
-share/gamess/auxdata/EFP/PYRAZI.efp
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-share/gamess/auxdata/EFP/PHENOL.efp
-share/gamess/auxdata/EFP/ACNH2B.efp
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-share/gamess/auxdata/EFP/ACOHB.efp
-share/gamess/auxdata/MCP/MCP-ATZP
-share/gamess/auxdata/MCP/MCPCDZP
-share/gamess/auxdata/MCP/ZFK5-DK3
-share/gamess/auxdata/MCP/MCPCTZP
-share/gamess/auxdata/MCP/MCPACQZP
-share/gamess/auxdata/MCP/ZFK4-DK3
-share/gamess/auxdata/MCP/IMCP-SR2
-share/gamess/auxdata/MCP/MCP-DZP
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-share/gamess/auxdata/QUANPOL/RXNFLD3840.DAT
-share/gamess/auxdata/QUANPOL/CHARMM22.CMAP
-share/gamess/auxdata/QUANPOL/RXNFLD0060.DAT
-share/gamess/auxdata/QUANPOL/RXNFLD0240.DAT
-share/gamess/auxdata/QUANPOL/LOUT314159.TOP
-share/gamess/auxdata/QUANPOL/CHARMM22.LIB
-share/gamess/auxdata/QUANPOL/RXNFLD0960.DAT
-share/gamess/auxdata/QUANPOL/WATER4096.DAT
-share/gamess/auxdata/QUANPOL/LOUT314159.PAR
-share/examples/gamess/exam01.inp
-share/examples/gamess/exam02.inp
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-share/examples/gamess/exam45.inp
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-@dirrm bin/gms
-@dirrm share/doc/gamess
-@dirrm share/gamess/mcpdata
-@dirrm share/examples/gamess
-@dirrm share/gamess/auxdata/QUANPOL
-@dirrm share/gamess/auxdata/MCP
-@dirrm share/gamess/auxdata/EFP
-@dirrm share/gamess/auxdata/BASES
-@dirrm share/gamess/auxdata
-@dirrm share/gamess
generated by cgit v1.2.3 (git 2.25.1) at 2025-02-26 23:30:09 +0000