diff options
Diffstat (limited to 'sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch')
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch | 197 |
1 files changed, 197 insertions, 0 deletions
diff --git a/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch new file mode 100644 index 000000000..c29200fb6 --- /dev/null +++ b/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch @@ -0,0 +1,197 @@ +diff -urN gamess.orig/comp gamess/comp +--- gamess.orig/comp 2016-10-08 17:15:03.000000000 +0300 ++++ gamess/comp 2016-11-29 11:30:44.836507346 +0300 +@@ -1548,7 +1548,7 @@ + # + case gfortran: + # +- set OPT='-O2' ++ set gentoo-OPT='-O2' + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + + set EXTRAOPT=" " +@@ -1593,6 +1593,10 @@ + case 5.1: + case 5.2: + case 5.3: ++ case 5.4: ++ case 6.0: ++ case 6.1: ++ case 6.2: + if ($MODULE == cosmo) set OPT='-O0' + if ($MODULE == dcscf) set OPT='-O0' + if ($MODULE == tddgrd) set OPT='-O0' +@@ -1621,7 +1625,7 @@ + # 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 ($MODULE == zheev) set OPT='-O0' +@@ -1766,7 +1770,7 @@ + # + # first, initialize OPT and EXTRAOPT + # +- set OPT='-O2' ++ set gentoo-OPT='-O2' + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + + set EXTRAOPT=" " +@@ -1823,6 +1827,10 @@ + case 5.1: + case 5.2: + case 5.3: ++ case 5.4: ++ case 6.0: ++ case 6.1: ++ case 6.2: + if ($MODULE == cosmo) set OPT='-O0' # same issue as seen in 4.6 + if ($MODULE == dcscf) set OPT='-O0' # exam44, continues from 4.7 + if ($MODULE == tddgrd) set OPT='-O0' # exam41, continues from 4.6 +@@ -1864,7 +1872,7 @@ + # -WB means warn but don't fail on out-of-bounds array references + # -ftz flushes underflow results to zero + # +- set OPT = '-O2' ++ set gentoo-OPT = '-O2' + if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" + # alas, I'm so tired of hearing about so many versions failing to + # diagonalize, that this time critical code is run w/o optimization. +diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi +--- gamess.orig/ddi/compddi 2016-06-22 21:28:44.000000000 +0300 ++++ gamess/ddi/compddi 2016-11-29 11:28:19.067151986 +0300 +@@ -627,7 +627,7 @@ + + set FORTRAN=$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" + +@@ -681,7 +681,7 @@ + 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 2011-11-22 23:54:33.000000000 +0400 ++++ gamess/ddi/kickoff/ddikick.c 2016-11-29 11:28:19.068151988 +0300 +@@ -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/gms-files.csh gamess/gms-files.csh +--- gamess.orig/gms-files.csh 2016-09-07 22:42:51.000000000 +0300 ++++ gamess/gms-files.csh 2016-11-29 11:28:19.068151988 +0300 +@@ -28,7 +28,7 @@ + # to see all the file definitions (one is just below). + # + #---quiet---set echo +-setenv AUXDATA $GMSPATH/auxdata ++setenv AUXDATA /usr/share/gamess + setenv EXTBAS /dev/null + setenv NUCBAS /dev/null + setenv POSBAS /dev/null +diff -urN gamess.orig/lked gamess/lked +--- gamess.orig/lked 2016-07-29 20:59:09.000000000 +0300 ++++ gamess/lked 2016-11-29 11:32:22.885745512 +0300 +@@ -362,12 +362,12 @@ + switch ($GMS_FORTRAN) + 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 pgfortran: +@@ -426,12 +426,7 @@ + # 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=`${PKG_CONFIG} --libs blas` + set BLAS=' ' + breaksw + +@@ -465,13 +460,13 @@ + switch ($GMS_FORTRAN) + case gfortran: + set LDR='gfortran' +- set LDOPTS=' ' ++ set gentoo-LDOPTS=' ' + set FORTLIBS=' ' + if ($GMS_OPENMP == true) set LDOPTS="$LDOPTS -fopenmp" + 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' +@@ -616,13 +611,7 @@ + # 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" +- if ($CCHEM == true) set MATHLIBS="$MATHLIBS -llapack" +- endif ++ set MATHLIBS=`${PKG_CONFIG} --libs blas` + set BLAS=' ' + breaksw + +diff -urN gamess.orig/runall gamess/runall +--- gamess.orig/runall 2012-02-03 03:55:01.000000000 +0400 ++++ gamess/runall 2016-11-29 11:28:19.069151991 +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 2016-10-08 17:16:14.000000000 +0300 ++++ gamess/rungms 2016-11-29 11:28:19.070151993 +0300 +@@ -61,9 +61,9 @@ + # See also a very old LoadLeveler "ll-gms" for some IBM systems. + # + set TARGET=sockets +-set SCR=/scr/$USER +-set USERSCR=/u1/$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 |