diff options
Diffstat (limited to 'sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch')
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch | 185 |
1 files changed, 0 insertions, 185 deletions
diff --git a/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch b/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch deleted file mode 100644 index 883e6d8..0000000 --- a/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch +++ /dev/null @@ -1,185 +0,0 @@ -diff -Naurd gamess.orig/comp gamess/comp ---- gamess.orig/comp 2018-10-01 06:45:26.000000000 +0300 -+++ gamess/comp 2018-10-23 17:24:42.094888310 +0300 -@@ -1585,7 +1585,7 @@ - # - case gfortran: - # -- set OPT='-O2' -+ set gentoo-OPT='-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - - set EXTRAOPT=" " -@@ -1698,7 +1698,7 @@ - # optimizations in 32 bit mode, as a function of the ifort version. - # - case ifort: -- set OPT = '-O3' -+ set gentoo-OPT = '-O2' - if ($MODULE == delocl) set OPT='-O0' # from Cheol - if ($MODULE == prpamm) set OPT='-O0' # for exam13 - if ($MODULE == zheev) set OPT='-O0' -@@ -1944,7 +1944,7 @@ - # - # first, initialize OPT and EXTRAOPT - # -- set OPT='-O2' -+ set gentoo-OPT='-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - - set EXTRAOPT=" " -@@ -2109,7 +2109,7 @@ - # -WB means warn but don't fail on out-of-bounds array references - # -ftz flushes underflow results to zero - # -- set OPT = '-O2' -+ set gentoo-OPT = '-O2' - if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" - # alas, I'm so tired of hearing about so many versions failing to - # diagonalize, that this time critical code is run w/o optimization. -@@ -2331,6 +2331,10 @@ - case 5.1: - case 5.2: - case 5.3: -+ case 5.4: -+ case 6.0: -+ case 6.1: -+ case 6.2: - if ($MODULE == cosmo) set OPT='-O0' - if ($MODULE == dcscf) set OPT='-O0' - if ($MODULE == tddgrd) set OPT='-O0' -diff -Naurd gamess.orig/ddi/compddi gamess/ddi/compddi ---- gamess.orig/ddi/compddi 2018-08-07 10:23:20.000000000 +0300 -+++ gamess/ddi/compddi 2018-10-23 17:14:31.801671875 +0300 -@@ -696,7 +696,7 @@ - - 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" - -@@ -751,7 +751,7 @@ - if (`uname -p` == ia64) set ARCH='' - if (`uname -p` == aarch64) set ARCH='-mcpu=native' - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" - set CLIBS = "-lpthread" - -diff -Naurd gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c ---- gamess.orig/ddi/kickoff/ddikick.c 2018-02-08 00:15:23.000000000 +0300 -+++ gamess/ddi/kickoff/ddikick.c 2018-10-23 17:14:31.801671875 +0300 -@@ -105,7 +105,7 @@ - remoteshell = argv[++i]; - } else { - if((remoteshell = getenv("DDI_RSH")) == NULL) { -- remoteshell = (char *) strdup("rsh"); -+ remoteshell = (char *) strdup("ssh"); - } - } - -diff -Naurd gamess.orig/gms-files.csh gamess/gms-files.csh ---- gamess.orig/gms-files.csh 2018-10-01 06:45:26.000000000 +0300 -+++ gamess/gms-files.csh 2018-10-23 17:14:31.802671840 +0300 -@@ -28,7 +28,7 @@ - # to see all the file definitions (one is just below). - # - #---quiet---set echo --setenv AUXDATA $GMSPATH/auxdata -+setenv AUXDATA /usr/share/gamess - setenv EXTBAS /dev/null - setenv NUCBAS /dev/null - setenv EXTCAB /dev/null -diff -Naurd gamess.orig/lked gamess/lked ---- gamess.orig/lked 2018-10-01 06:45:26.000000000 +0300 -+++ gamess/lked 2018-10-23 17:28:20.981434120 +0300 -@@ -368,12 +368,12 @@ - switch ($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: -@@ -432,12 +432,7 @@ - # 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=`${PKG_CONFIG} --libs blas` - set BLAS=' ' - breaksw - -@@ -506,13 +501,13 @@ - switch ($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' -@@ -672,12 +667,7 @@ - # 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=`${PKG_CONFIG} --libs blas` - if ($CCHEM == true) then - set MATHLIBS="-L$GMS_MATHLIB_PATH -Wl,--start-group -lf77blas -latlas -lcblas -llapack -Wl,--end-group" - endif -diff -Naurd gamess.orig/runall gamess/runall ---- gamess.orig/runall 2018-02-08 00:15:24.000000000 +0300 -+++ gamess/runall 2018-10-23 17:14:31.802671840 +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 -Naurd gamess.orig/rungms gamess/rungms ---- gamess.orig/rungms 2018-10-01 06:45:26.000000000 +0300 -+++ gamess/rungms 2018-10-23 17:29:37.732820347 +0300 -@@ -61,9 +61,9 @@ - # See also a very old LoadLeveler "ll-gms" for some IBM systems. - # - set TARGET=sockets --set SCR=/scr1/$USER --set USERSCR=~/gamess-devv --set GMSPATH=~/gamess-devv -+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 |