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, 185 insertions, 0 deletions
diff --git a/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch b/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch new file mode 100644 index 0000000..883e6d8 --- /dev/null +++ b/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch @@ -0,0 +1,185 @@ +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 |