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gamess: Version bump to 20120501.1

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1 parent 07e7c87 commit dfc9f04fcc4c16c5d7c860545ce3c73409a7f2fb @Reinis Reinis committed Oct 27, 2012
@@ -0,0 +1,11 @@
+# ChangeLog for sci-chemistry/gamess
+# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*gamess-20120501.1 (27 Oct 2012)
+
+ 27 Oct 2012; Reinis Danne <rei4dan@gmail.com> +gamess-20120501.1.ebuild,
+ +files/gamess-20120501.1.gentoo.patch,
+ +files/gamess-qmmm-tinker-fix-idate.patch, +metadata.xml:
+ Bump to 20120501.1.
+
@@ -0,0 +1,2 @@
+DIST gamess-20120501.1.tar.gz 26927811 SHA256 7e31bce09bd3f3468b8eeb847d6dfeeca478b3b8b6377cbe019abbf594f5acc7 SHA512 0adbfeaa629f2959f6ea116282d9c87cf1924af74fcb4ce4f2d66ffa8c45eecfbeb895ebe670320fc7c228ba3d037cbd17620906ad4f83b00f8531ee135ee5c5 WHIRLPOOL c3615aa9149cf4c88b98ceff0d8c92fcead291f1229992596f665194a8c8af3ec5d719f24fa7aae0f49122f06996c54331d277f811dee62f67623e4174e57df1
+DIST tinker.tar.Z 1902051 SHA256 7c52454ade7dd81d1b70a7e7722eda3672c644a3ba67ab444824a0212b4a7a8c SHA512 10f5012b6d9e32a3d6646c8d79ccc2a16f2d4322e974755e45605519bf478d36f09497457c7731c264c49ccd0c679b0fd0449d5910b4e1cfa499c7304cd28f6d WHIRLPOOL 4e81b02173f048890ec177f302818cc7664b5733c94db111c86ee6eecc830a83cc54a82797d162a2f26274be88cf786139aba096c8836e4ddd86bb0126f0908f
@@ -0,0 +1,271 @@
+diff -urN gamess.orig/comp gamess/comp
+--- gamess.orig/comp 2012-05-28 12:21:34.887403398 +0300
++++ gamess/comp 2012-05-28 13:45:38.415079520 +0300
+@@ -1486,7 +1486,7 @@
+ # g77 does not support FORTRAN logical units above 99, or 128 bit math.
+ #
+ case g77:
+- set OPT = '-O2'
++ set gentoo-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
+@@ -1516,7 +1516,7 @@
+ # -std=legacy suppresses warnings about use of f77 constructs.
+ #
+ case gfortran:
+- set OPT='-O2'
++ set gentoo-OPT='-O2'
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+@@ -1542,7 +1542,7 @@
+ # optimizations in 32 bit mode, as a function of the ifort version.
+ #
+ case ifort:
+- set OPT = '-O3'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == delocl) set OPT='-O0' # from Cheol
+ if ($MODULE == prpamm) set OPT='-O0' # for exam13
+ if ($MODULE == zheev) set OPT='-O0'
+@@ -1661,13 +1661,14 @@
+ # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt
+ # -fno-automatic forces static storage of all local variables
+ # -fno-whole-file suppresses argument's data type checking
+- set OPT='-O2'
++ set gentoo-OPT='-O2'
++ set extraflags=''
+ if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
+ if ($GMS_GFORTRAN_VERNO == 4.6) then
+ if ($MODULE == tddgrd) set OPT='-O0' # this issue seen in 4.6.1
+ endif
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ # as of 4.6 tested in late 2011, gfortran can do q.p.!
+ switch ($GMS_GFORTRAN_VERNO)
+ case 4.0:
+ case 4.1:
+@@ -1675,7 +1676,6 @@
+ case 4.3:
+ case 4.4:
+ case 4.5:
+- set extraflags=''
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+ mv -f $MODULE.f $MODULE.junk
+ sed -e "s/Q-/D-/g" \
+@@ -1687,6 +1687,11 @@
+ case 4.6:
+ set extraflags='-fno-whole-file'
+ breaksw
++ case 4.7:
++ if ($MODULE == fmoio) set OPT='-O2' # exam37
++ if ($MODULE == tddgrd) set OPT='-O0' # exam41
++ if ($MODULE == dcscf) set OPT='-O0' # exam44
++ breaksw
+ default:
+ echo Unrecognized gfortran version
+ exit 4
+@@ -1713,7 +1718,7 @@
+ # -WB means warn but don't fail on out-of-bounds array references
+ # -ftz flushes underflow results to zero
+ #
+- set OPT = '-O2'
++ set gentoo-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.
+@@ -1882,7 +1887,7 @@
+ unset echo
+ breaksw
+ case gfortran:
+- set OPT='-O2'
++ set gentoo-OPT='-O2'
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+ mv -f $MODULE.f $MODULE.junk
+diff -urN gamess.orig/compall gamess/compall
+--- gamess.orig/compall 2011-05-17 22:53:33.000000000 +0200
++++ gamess/compall 2011-10-11 12:13:30.041087251 +0200
+@@ -84,12 +84,11 @@
+ endif
+ endif
+ if ($TARGET == linux32) set extraflags='-DLINUX32'
+-if ($TARGET == linux64) then
++if ($TARGET == linux64) then
++ set chip=`uname -m`
+ # Ubuntu uses the non-standard -m flag, its -p replies "unknown"
+- set chip=`uname -p`
+- if ($chip == unknown) set chip=`uname -m`
+- if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
+- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
++ if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
++ if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
+ endif
+ if ($TARGET == mac32) set extraflags='-DLINUX32'
+ if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
+diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
+--- gamess.orig/ddi/compddi 2011-02-15 21:31:30.000000000 +0100
++++ gamess/ddi/compddi 2011-10-11 12:23:45.513796580 +0200
+@@ -634,7 +634,7 @@
+
+ set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+ set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
+ set CLIBS = "-lpthread"
+
+@@ -687,7 +687,7 @@
+ set ARCH='-m64'
+ if (`uname -p` == ia64) set ARCH=''
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+ set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
+ set CLIBS = "-lpthread"
+
+diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
+--- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 12:16:12.000000000 +0200
++++ gamess/ddi/kickoff/ddikick.c 2011-10-11 12:25:11.862714681 +0200
+@@ -105,7 +105,7 @@
+ remoteshell = argv[++i];
+ } else {
+ if((remoteshell = getenv("DDI_RSH")) == NULL) {
+- remoteshell = (char *) strdup("rsh");
++ remoteshell = (char *) strdup("ssh");
+ }
+ }
+
+diff -urN gamess.orig/lked gamess/lked
+--- gamess.orig/lked 2011-08-11 17:41:02.000000000 +0200
++++ gamess/lked 2011-10-11 12:26:38.564634821 +0200
+@@ -53,7 +53,7 @@
+ #
+ # 3. optional Nuclear-Electronic Orbital method, using NEO code
+ #
+-set NEO=false
++set NEO=true
+ #
+ # 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction
+ # see ~/gamess/libcchem/aaa.readme.1st for more information
+@@ -356,17 +356,17 @@
+ switch ($GMS_FORTRAN)
+ case g77:
+ set LDR='g77'
+- set LDOPTS=' ' # add '-Wl,-M' to see load map
++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
+ set FORTLIBS=' '
+ breaksw
+ case gfortran:
+ set LDR='gfortran'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS=' '
+ breaksw
+ case ifort:
+ set LDR='ifort'
+- set LDOPTS=' ' # add '-Wl,-M' to see load map
++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
+ set FORTLIBS='-Vaxlib'
+ breaksw
+ case pgf77:
+@@ -376,7 +376,7 @@
+ breaksw
+ case f2c:
+ set LDR='gcc'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS='-lf2c -lm'
+ breaksw
+ default:
+@@ -427,12 +427,7 @@
+ # 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 MATHLIBS=`pkg-config --libs blas`
+ set BLAS=' '
+ breaksw
+
+@@ -466,12 +461,12 @@
+ switch ($GMS_FORTRAN)
+ case gfortran:
+ set LDR='gfortran'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS=' '
+ breaksw
+ case ifort:
+ set LDR='ifort'
+- set LDOPTS='-i8' # -Wl,-M generates a load map
++ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map
+ # this auxiliary library seems to have disappeared in ifort 10
+ set FORTLIBS=' '
+ if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
+@@ -556,12 +551,7 @@
+ # 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 MATHLIBS=`pkg-config --libs blas`
+ set BLAS=' '
+ breaksw
+
+diff -urN gamess.orig/runall gamess/runall
+--- gamess.orig/runall 2012-05-28 13:58:18.589671828 +0300
++++ gamess/runall 2012-05-28 14:00:57.635712103 +0300
+@@ -46,7 +46,7 @@
+ xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM
+ sleep 2
+ else
+- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log
++ rungms exam$NUM $VERNO 1 >& exam$NUM.log
+ endif
+ @ i++
+ end
+diff -urN gamess.orig/rungms gamess/rungms
+--- gamess.orig/rungms 2012-05-28 14:03:08.390784789 +0300
++++ gamess/rungms 2012-05-28 14:18:12.424545548 +0300
+@@ -57,9 +57,9 @@
+ # 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=`pwd`
++set USERSCR=`pwd`
++set GMSPATH=/usr/bin
+ #
+ set JOB=$1 # name of the input file xxx.inp, give only the xxx part
+ set VERNO=$2 # revision number of the executable created by 'lked' step
+@@ -1033,7 +1033,7 @@
+ # in the case of GDDI runs, we save the first PUNCH file only.
+ # If something goes wrong, the .F06.00x, .F07.00x, ... from the
+ # other groups are potentially interesting to look at.
+-if ($GDDIjob == true) cp $SCR/$JOB.F07 ~/scr/$JOB.dat
++if ($GDDIjob == true) cp $SCR/$JOB.F07 $SCR/$JOB.dat
+ #
+ # Clean up the master's scratch directory.
+ #
+diff -urN gamess.orig/rungms gamess/rungms
+--- gamess.orig/gms-files.csh 2012-05-28 17:14:57.137387985 +0300
++++ gamess/gms-files.csh 2012-05-28 17:15:31.828413312 +0300
+@@ -28,7 +28,7 @@
+ # to see all the file definitions (one is just below).
+ #
+ #---quiet---set echo
+-setenv AUXDATA $GMSPATH/auxdata
++setenv AUXDATA /usr/share/gamess
+ setenv EXTBAS /dev/null
+ setenv NUCBAS /dev/null
+ setenv POSBAS /dev/null
@@ -0,0 +1,20 @@
+diff -urN gamess/tinker.orig/Libtad.f gamess/tinker/Libtad.f
+--- gamess/tinker.orig/Libtad.f 2010-05-12 21:41:56.000000000 +0400
++++ gamess/tinker/Libtad.f 2010-12-08 01:05:31.000000000 +0300
+@@ -1332,11 +1332,15 @@
+ c and for Macintosh under Absoft Pro Fortran 5.0
+ c
+ integer hms(3)
++ integer tarray(3)
+ call itime (hms)
+ hour = hms(1)
+ minute = hms(2)
+ second = hms(3)
+- call idate (month,day,year)
++ call idate (tarray)
++ month = tarray(1)
++ day = tarray(2)
++ year = tarray(3)
+ c
+ c code for IBM RS/6000 under AIX appends an underscore
+ c
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