diff options
author | sf <sf@FreeBSD.org> | 2001-02-10 19:38:20 +0000 |
---|---|---|
committer | sf <sf@FreeBSD.org> | 2001-02-10 19:38:20 +0000 |
commit | 077ae72d0a7ba78ec5485fdb5347789c5a46af43 (patch) | |
tree | d5c5d4d3f7aaa38b935b218ff74c7dcfb1e42f07 /biology/gaussian98 | |
parent | 88e7cc1cd8b00a1d461c48d4f329f8df666ca864 (diff) | |
download | FreeBSD-ports-077ae72d0a7ba78ec5485fdb5347789c5a46af43.zip FreeBSD-ports-077ae72d0a7ba78ec5485fdb5347789c5a46af43.tar.gz |
add gaussian98, an ab-initio molecular orbital calculation program.
PR: 23577
Submitted by: NAKATA, Maho <chat95@mbox.kyoto-inet.or.jp>
Diffstat (limited to 'biology/gaussian98')
-rw-r--r-- | biology/gaussian98/Makefile | 73 | ||||
-rw-r--r-- | biology/gaussian98/distinfo | 1 | ||||
-rw-r--r-- | biology/gaussian98/files/gaussian98 | 15 | ||||
-rw-r--r-- | biology/gaussian98/files/patch-aa | 11 | ||||
-rw-r--r-- | biology/gaussian98/files/patch-ab | 345 | ||||
-rw-r--r-- | biology/gaussian98/files/patch-ac | 36 | ||||
-rw-r--r-- | biology/gaussian98/files/patch-ad | 28 | ||||
-rw-r--r-- | biology/gaussian98/pkg-comment | 1 | ||||
-rw-r--r-- | biology/gaussian98/pkg-descr | 11 | ||||
-rw-r--r-- | biology/gaussian98/pkg-plist | 283 | ||||
-rw-r--r-- | biology/gaussian98/scripts/pre-fetch | 17 |
11 files changed, 821 insertions, 0 deletions
diff --git a/biology/gaussian98/Makefile b/biology/gaussian98/Makefile new file mode 100644 index 0000000..8f53b7d --- /dev/null +++ b/biology/gaussian98/Makefile @@ -0,0 +1,73 @@ +# New ports collection makefile for: gaussian98 +# Date created: Feb 10 2001 +# Whom: NAKATA, Maho <chat95@mbox.kyoto-inet.or.jp> +# +# $FreeBSD$ +# + +PORTNAME= gaussian98 +PORTVERSION= 1.0.7 +CATEGORIES= biology +MASTER_SITES= file:${CD_MOUNTPT}/TAR/ +DISTNAME= WKSSRC +EXTRACT_SUFX= .TAR + +MAINTAINER= chat95@mbox.kyoto-inet.or.jp + +LIB_DEPENDS= blas:${PORTSDIR}/math/blas + +USE_GMAKE= yes +INSTALLS_SHLIB= yes +WRKSRC= ${WRKDIR}/g98 + +NO_CDROM= "You must purchase a licensed copy from Gaussian inc." +NO_PACKAGE= "You must purchase a licensed copy from Gaussian inc." +RESTRICTED= "You must purchase a licensed copy from Gaussian inc." + +.include <bsd.port.pre.mk> + +.if ${OSVERSION} < 400013 +USE_NEWGCC= yes +F77?= g77 +.else +F77?= f77 +.endif + +post-extract: + ${RM} ${DISTDIR}/${DISTFILES} + +post-patch: + @${SED} -e s+@PREFIX@+${PREFIX}+ ${FILESDIR}/gaussian98 > ${WRKSRC}/gaussian98 + @${ECHO} "You can override and FFLAGS on the command line." + @${ECHO} "Following is an recommended one." + @${ECHO} "make FFLAGS=\"-malign-double -fexpensive-optimizations -O4 -ffast-math -funroll-loops\"" + +MAKE_ENV= "GMAKE=${GMAKE} F77=${F77} PREFIX=${PREFIX}" + +do-build: + (cd ${WRKSRC}; ${SETENV} ${MAKE_ENV} csh ./bsd/bldg98) + +do-install: + @${MKDIR} ${PREFIX}/bin/g98/bsd \ + ${PREFIX}/share/gaussian98/explore/examples \ + ${PREFIX}/share/gaussian98/explore/exercise \ + ${PREFIX}/share/gaussian98/explore/quick + @(cd ${WRKSRC}/bsd; \ + ${INSTALL_SCRIPT} gau-unlimit set-mflags g98.login \ + ${PREFIX}/bin/g98/bsd; \ + cd ${WRKSRC}; \ + ${INSTALL_PROGRAM} gauopt ghelp newzmat testrt cubegen cubman \ + c8698 ham506 cktoig rwfdump chkmove freqchk freqmem formchk \ + demofc chkchk pluck unfchk g98 *.exe gau-machine \ + ${PREFIX}/bin/g98; \ + ${INSTALL_SCRIPT} gaussian98 ${PREFIX}/bin; \ + ${INSTALL_DATA} ${WRKSRC}/libgauutil.so.1 ${PREFIX}/lib; \ + cd ${PREFIX}/lib; ${LN} -sf libgauutil.so.1 libgauutil.so; \ + cd ${WRKSRC}/explore/examples; \ + ${INSTALL_DATA} * ${PREFIX}/share/gaussian98/explore/examples; \ + cd ${WRKSRC}/explore/exercise; \ + ${INSTALL_DATA} * ${PREFIX}/share/gaussian98/explore/exercise; \ + cd ${WRKSRC}/explore/quick; \ + ${INSTALL_DATA} * ${PREFIX}/share/gaussian98/explore/quick) + +.include <bsd.port.post.mk> diff --git a/biology/gaussian98/distinfo b/biology/gaussian98/distinfo new file mode 100644 index 0000000..53b284f --- /dev/null +++ b/biology/gaussian98/distinfo @@ -0,0 +1 @@ +MD5 (WKSSRC.TAR) = a02fb7694140912c2e45905c3bbc26fa diff --git a/biology/gaussian98/files/gaussian98 b/biology/gaussian98/files/gaussian98 new file mode 100644 index 0000000..6252371 --- /dev/null +++ b/biology/gaussian98/files/gaussian98 @@ -0,0 +1,15 @@ +#!/bin/csh -f +# usage: gaussian98 InputFile +# +setenv g98root @PREFIX@/bin/ +setenv GAUSS_SCRDIR $cwd +source @PREFIX@/bin/g98/bsd/g98.login +setenv GAUSS_EXEDIR @PREFIX@/bin/g98 +if ($#argv == 0 ) then + echo "Usage: gaussian98 <input file>" + echo " or gaussian98 <input file> <output file>" +else if ($#argv == 1 ) then + cat $1 | @PREFIX@/bin/g98/g98 +else + cat $1 | @PREFIX@/bin/g98/g98 >& $2 +endif diff --git a/biology/gaussian98/files/patch-aa b/biology/gaussian98/files/patch-aa new file mode 100644 index 0000000..a766ac0 --- /dev/null +++ b/biology/gaussian98/files/patch-aa @@ -0,0 +1,11 @@ +--- bsd/bldg98.orig Thu Jun 10 01:50:31 1999 ++++ bsd/bldg98 Sun Dec 10 20:01:51 2000 +@@ -13,7 +13,7 @@ + # + uname -a + set makeflag = "" +-set makename = "make" ++set makename = "${GMAKE}" + setenv TMPDIR . + setenv LC_COLLATE C + setenv LANG C diff --git a/biology/gaussian98/files/patch-ab b/biology/gaussian98/files/patch-ab new file mode 100644 index 0000000..49847f8 --- /dev/null +++ b/biology/gaussian98/files/patch-ab @@ -0,0 +1,345 @@ +--- bsd/i386.make.orig Sun May 16 09:08:58 1999 ++++ bsd/i386.make Thu Feb 8 12:13:25 2001 +@@ -48,12 +48,12 @@ + # + # switch the following two lines if the optimized blas library is not available. This + # library is highly recommended +-# BLAS = blas.a +-BLAS = /usr/local/lib/blas-opt.a /usr/local/lib/blas-f2c.a ++BLAS = -lblas ++# BLAS = /usr/local/lib/blas-opt.a /usr/local/lib/blas-f2c.a + BLASFLAG = -DCA1_DGEMM -DCA2_DGEMM -DCAB_DGEMM -DLV_DSP + # switch the following two lines if compilation for the pentium is desired instead + # of for the P6/Pentium-II +-MACH = -tp p6 ++MACH = #-tp p6 + # MACH = -tp p5 + # + BSDDIR = bsd +@@ -61,6 +61,7 @@ + BSDDIR1 = ../bsd + MAKELOC1 = -f $(BSDDIR1)/g98.make + UTILDIR = .. ++LDFLAGS = -L${PREFIX}/lib + HLIBDIR = $(g98root)/hermes/lib + HSRC = $(g98root)/hermes/gxinterface + HINC = $(g98root)/hermes/include +@@ -72,7 +73,7 @@ + # + GAULIBA = util.a + #GAULIB = $(GAULIBA) $(BLAS) +-GAULIB = util.so ++GAULIB = libgauutil.so.1 $(BLAS) + # + # Directory pointers only used for linking the profiling version: + # +@@ -96,35 +97,36 @@ + # control compilation. + # + RUNF2C = f2c -kr -T. -R -Nx400 -Nn1604 -NL800 +-RUNCC = cc -g ++RUNCC = $(CC) -g + RUNAR = ar + RUNRAN = ranlib + RUNCPP = gau-cpp + RUNFSP = gau-fsplit +-RUNMAKE = make# +-OPTFLAGO = -malign-double -m486 -fexpensive-optimizations -O3 -ffast-math -funroll-loops +-# Flags for portland compiler. ++RUNMAKE = ${GMAKE} ++OPTFLAGO = ++# Flags for G77(GNU fortran compiler) + # +-RUNF77 = pgf77 ++RUNF77 = ${F77} + F2CLIB = + LIBS = +-UNROLL = -Munroll +-VECTOR = -Mvect=cachesize:524288 ++UNROLL = #-Munroll ++VECTOR = #-Mvect=cachesize:524288 + TWOH = +-PC64 = -pc 64 -Kieee ++PC64 = #-pc 64 -Kieee + # + # Standard compilation flags: + # + DIMENS = $(DIMENSX) $(TWOH) +-FNOOPT = $(PROFFLAG) -O0 $(TIME) +-FNOOPT64 = $(FNOOPT) $(PC64) +-FOPT1 = $(PROFFLAG) -O1 $(MACH) +-FOPT2 = $(PROFFLAG) -O2 $(MACH) +-FOPT2UN = $(FOPT2) $(UNROLL) +-FOPT2VC = $(FOPT2) $(VECTOR) +-OPTFLAG = $(FOPT2) $(UNROLL) $(VECTOR) +-FFLAGS = $(PROFFLAG) $(OPTFLAG) +-CFLAGS = $(DIMENS) $(OPTFLAGO) $(PROFFLAG) ++# g77+FreeBSD box is stable enough ++FNOOPT = $(PROFFLAG) $(FFLAGS) ++FNOOPT64 = $(PROFFLAG) $(FFLAGS) ++FOPT1 = $(PROFFLAG) $(FFLAGS) ++FOPT2 = $(PROFFLAG) $(FFLAGS) ++FOPT2UN = $(PROFFLAG) $(FFLAGS) ++FOPT2VC = $(PROFFLAG) $(FFLAGS) ++#OPTFLAG = $(FOPT2) $(UNROLL) $(VECTOR) ++#FFLAGS = $(PROFFLAG) $(OPTFLAGS) ++CFLAGS = $(DIMENS) $(PROFFLAG) #$(OPTFLAGO) + EXTOBJ = + TESTRTO = + # +@@ -136,7 +138,11 @@ + # + # Rules for Fortran and C compilation, possible including "on machine" + # +-#.F.o: ++.F.o: ++%.o : %.F ++ $(RUNCPP) $(DIMENS) $*.F $*.f ++ $(RUNF77) $(FFLAGS) -c $*.f ++ rm -f $*.f $*.c + %.o : %.F + $(RUNCPP) $(DIMENS) $*.F $*.f + $(RUNF77) $(FFLAGS) -c $*.f +@@ -241,7 +247,7 @@ + - (cd extras ; make -f extras.make delexe) + + clean: delexe +- rm -f util.so cubegen *.a *.o *.lo local/*.a local/*.o local/rpac/*.a \ ++ rm -f libgauutil.so.1 cubegen *.a *.o *.lo local/*.a local/*.o local/rpac/*.a \ + local/rpac/*.o bsd/g98.make local/rpac/rpac.make + - (cd extras ; make -f extras.make clean) + # +@@ -257,18 +263,31 @@ + # + # The generic command line for making a link from its library: + # +-#.F.exe: ++.F.exe: ++ $(RUNFSP) -e m$* $(BSDDIR)/main.F ++ $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) $(LIBS) ++ rm -f m$*.* + %.exe : %.F + $(RUNFSP) -e m$* $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o +- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) $(LIBS) + rm -f m$*.* + + # + # + # The generic command for making a link library from source: + # +-#.F.a: ++.F.a: ++ rm -f -r temp-$* ++ mkdir temp-$* ++ (cd temp-$* ; $(RUNFSP) ../$*.F ; \ ++ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [a-l]*.F ; \ ++ ($(RUNAR) rlv ../$*.a [a-l]*.o; exit 0); \ ++ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [m-z]*.F ; \ ++ ($(RUNAR) rlv ../$*.a [m-z]*.o; exit 0)) ++ rm -f -r temp-$* ++ $(RUNRAN) $*.a + %.a : %.F + rm -f -r temp-$* + mkdir temp-$* +@@ -335,78 +354,78 @@ + g98: $(GAULIB) $(EXTRAS) + $(RUNFSP) -e ml0 $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml0.o +- $(RUNF77) $(FFLAGS) -o g98 ml0.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o g98 ml0.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + rm -f ml0.* + + l302.exe l307.exe l314.exe l701.exe l703.exe l1101.exe l1110.exe: $(EXTRAS) + ar x $(GAULIBA) bdrys.o + $(RUNFSP) -e m$* $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o +- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bdrys.o $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bdrys.o $(EXTRAS) $(GAULIB) $(LIBS) + rm -f m$*.* bdrys.o + + l402.exe: $(EXTRAS) l402.a + $(RUNFSP) -e m$* $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o + ar x l402.a bd0402.o +- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0402.o $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) $(LIBS) + rm -f m$*.* bd0402.o + + l609.exe: $(EXTRAS) l609.a + $(RUNFSP) -e m$* $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o + ar x l609.a bd0609.o +- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0609.o $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) $(LIBS) + rm -f m$*.* bd0609.o + + l705.exe: $(EXTRAS) l306.a l705.a + $(RUNFSP) -e ml705 $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml705.o +- $(RUNF77) $(FFLAGS) -o l705.exe ml705.o $(EXTOBJ) l705.a l306.a $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l705.exe ml705.o $(EXTOBJ) l705.a l306.a $(EXTRAS) $(GAULIB) $(LIBS) + rm -f ml705.* + + l709.exe: $(EXTRAS) l309.a l709.a + $(RUNFSP) -e ml709 $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml709.o +- $(RUNF77) $(FFLAGS) -o l709.exe ml709.o $(EXTOBJ) l709.a l309.a $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l709.exe ml709.o $(EXTOBJ) l709.a l309.a $(EXTRAS) $(GAULIB) $(LIBS) + rm -f ml709.* + + l806.exe: $(EXTRAS) l806.a + $(RUNFSP) -e m$* $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o + ar x l806.a bd0806.o +- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0806.o $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0806.o $(EXTRAS) $(GAULIB) $(LIBS) + rm -f m$*.* bd0806.o + + l1003.exe: $(EXTRAS) l510.a l1003.a + $(RUNFSP) -e ml1003 $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml1003.o +- $(RUNF77) $(FFLAGS) -o l1003.exe ml1003.o $(EXTOBJ) l1003.a l510.a $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l1003.exe ml1003.o $(EXTOBJ) l1003.a l510.a $(EXTRAS) $(GAULIB) $(LIBS) + rm -f ml1003.* + + l1004.exe: $(EXTRAS) l1112.a l1004.a + $(RUNFSP) -e ml1004 $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml1004.o +- $(RUNF77) $(FFLAGS) -o l1004.exe ml1004.o $(EXTOBJ) l1004.a l1112.a $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l1004.exe ml1004.o $(EXTOBJ) l1004.a l1112.a $(EXTRAS) $(GAULIB) $(LIBS) + rm -f ml1004.* + + l1014.exe: $(EXTRAS) l1112.a l1014.a l914.a + $(RUNFSP) -e ml1014 $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml1014.o +- $(RUNF77) $(FFLAGS) -o l1014.exe ml1014.o $(EXTOBJ) l1014.a l1112.a l914.a $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l1014.exe ml1014.o $(EXTOBJ) l1014.a l1112.a l914.a $(EXTRAS) $(GAULIB) $(LIBS) + rm -f ml1014.* + + l9999.exe: $(EXTRAS) l9999.a dummy.o dummy-narch.o + $(RUNFSP) -e ml9999 $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml9999.o +- $(RUNF77) $(FFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) l9999.a \ ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) l9999.a \ + dummy.o $(GAULIB) dummy-narch.o $(LIBS) + rm -f ml9999.* + + l9999-hermes: $(EXTRAS) l9999.a archlib.a mdarch.a $(HLIBS) gxxlnk.o + $(RUNFSP) -e ml9999 $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml9999.o +- $(RUNF77) $(FFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) \ ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) \ + gxxlnk.o l9999.a archlib.a mdarch.a $(GAULIB) dummy-narch.o \ + $(HLIBS) $(LIBS) + rm -f ml9999.* +@@ -430,13 +449,13 @@ + + c8698: $(EXTRAS) c8698.o + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) c8698.o +- $(RUNF77) $(FFLAGS) -o c8698 c8698.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o c8698 c8698.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + chkchk: $(EXTRAS) chkchk.o +- $(RUNF77) $(FFLAGS) -o chkchk chkchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o chkchk chkchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + cktoig: $(EXTRAS) cktoig.o +- $(RUNF77) $(FFLAGS) -o cktoig cktoig.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o cktoig cktoig.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + crendx: crendx.o crendxmfl.o $(GAULIB) $(EXTRAS) archlib.a mdarch.a + $(RUNF77) $(FFLAGS) -o crendx crendx.o crendxmfl.o $(EXTOBJ) $(EXTRAS) \ +@@ -445,62 +464,62 @@ + chkmove: chkmove.o + $(RUNFSP) -e mchkmov $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' mchkmov.o +- $(RUNF77) $(FFLAGS) -o chkmove mchkmov.o chkmove.o \ ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o chkmove mchkmov.o chkmove.o \ + $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + rm mchkmov.* + + cubman: cubman.o +- $(RUNF77) $(FFLAGS) -o cubman cubman.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o cubman cubman.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + cubegen: cubegen.o +- $(RUNF77) $(FFLAGS) -o cubegen cubegen.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o cubegen cubegen.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + freqchk: freqchk.o l716.a newzmat.a +- $(RUNF77) $(FFLAGS) -o freqchk freqchk.o l716.a newzmat.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o freqchk freqchk.o l716.a newzmat.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + freqmem: freqmem.o +- $(RUNF77) $(FFLAGS) -o freqmem freqmem.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o freqmem freqmem.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + formchk: formchk.o +- $(RUNF77) $(FFLAGS) -o formchk formchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o formchk formchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + demofc: demofc.o +- $(RUNF77) $(FFLAGS) -o demofc demofc.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o demofc demofc.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + gauopt: $(EXTRAS) gauopt.o + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) gauopt.o +- $(RUNF77) $(FFLAGS) -o gauopt gauopt.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o gauopt gauopt.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + ghelp: $(EXTRAS) ghelp.o + $(RUNFSP) -e mghelp $(BSDDIR)/main.F + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ghelp.o mghelp.o +- $(RUNF77) $(FFLAGS) -o ghelp mghelp.o ghelp.o l9999.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o ghelp mghelp.o ghelp.o l9999.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + rm -f mghelp.* + + ham506: ham506.o +- $(RUNF77) $(FFLAGS) -o ham506 ham506.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o ham506 ham506.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + newzmat: $(EXTRAS) newzmat.a newzmat-bsd.o l101.a l716.a + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) newzmat.a newzmat-bsd.o +- $(RUNF77) $(FFLAGS) -o newzmat newzmat-bsd.o newzmat.a $(EXTOBJ) \ ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o newzmat newzmat-bsd.o newzmat.a $(EXTOBJ) \ + l101.a l401.a l716.a $(EXTRAS) $(GAULIB) $(LIBS) + + pluck: pluck.o +- $(RUNF77) $(FFLAGS) -o pluck pluck.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o pluck pluck.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + unfchk: unfchk.o +- $(RUNF77) $(FFLAGS) -o unfchk unfchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o unfchk unfchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + reform: reform.o $(GAULIB) $(EXTRAS) archlib.a mdarch.a + $(RUNF77) $(FFLAGS) -o reform reform.o $(EXTOBJ) $(EXTRAS) archlib.a \ + mdarch.a $(GAULIB) $(LIBS) + + rwfdump: rwfdump.o +- $(RUNF77) $(FFLAGS) -o rwfdump rwfdump.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o rwfdump rwfdump.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) + + testrt: $(EXTRAS) testrt.o l1.a $(TESTRTO) + $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) testrt.o $(TESTRTO) +- $(RUNF77) $(FFLAGS) -o testrt testrt.o $(TESTRTO) $(EXTOBJ) l1.a l9999.a $(EXTRAS) $(GAULIB) $(LIBS) ++ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o testrt testrt.o $(TESTRTO) $(EXTOBJ) l1.a l9999.a $(EXTRAS) $(GAULIB) $(LIBS) + + gau-cpp: $(BSDDIR)/cpp.c $(BSDDIR)/cpp.h + $(RUNCC) -o gau-cpp -DHOST=SYS_UNIX -Dstrchr=index -Dstrrchr=rindex \ +@@ -784,9 +803,9 @@ + rm -f $(@:o=f) $(@:o=c) + + MARCHOBJ = dummy.o +-util.so: $(GAULIBA) dummy.o $(BLAS) +- ld -shared -o util.so dummy.o --whole-archive util.a \ +- --no-whole-archive $(BLAS) ++libgauutil.so.1: $(GAULIBA) dummy.o $(BLAS) ++ ld -shared -o libgauutil.so.1 \ ++ dummy.o --whole-archive util.a + + # + # Here are rules specific to the Gaussian/Linda parallel version: diff --git a/biology/gaussian98/files/patch-ac b/biology/gaussian98/files/patch-ac new file mode 100644 index 0000000..0acd22a --- /dev/null +++ b/biology/gaussian98/files/patch-ac @@ -0,0 +1,36 @@ +--- bsd/mdutil.c.orig Fri Jun 11 01:44:58 1999 ++++ bsd/mdutil.c Sun Dec 10 20:01:51 2000 +@@ -1362,6 +1362,11 @@ + #ifndef i386 + char *sbrk(); + #endif ++ ++#ifdef __FreeBSD__ ++ char *sbrk(); ++#endif ++ + lenbuf = (char *) sbrk(0) - end; + #endif + ifd = (int) *fd; +@@ -2610,6 +2615,8 @@ + #endif + + #ifdef i386 ++f77_int wait_() { return(wait()); } ++f77_int fork_() { return(fork()); } + f77_int loc_ (r) f77_wp *r; {return (f77_int) r; } + + f77_int time_ () { return((f77_int) time((time_t *) NULL)); } +@@ -2637,7 +2644,12 @@ + offset_type n; + #ifdef DO_SHM + int shmflags = 0; ++#ifndef __FreeBSD__ + void *brkadr, *sbrk(); ++#else ++ void *brkadr; ++ char *sbrk(); ++#endif + key_t shmkey; + #ifndef IBM_RS6K + #ifndef sgi diff --git a/biology/gaussian98/files/patch-ad b/biology/gaussian98/files/patch-ad new file mode 100644 index 0000000..080d8cc --- /dev/null +++ b/biology/gaussian98/files/patch-ad @@ -0,0 +1,28 @@ +--- bsd/setup-make.orig Tue Jun 1 10:13:16 1999 ++++ bsd/setup-make Sun Dec 10 20:01:51 2000 +@@ -31,17 +31,18 @@ + set mstr = "make" + set pstr = "-p" + else if ("$mach" == "i386") then +- if (-e $PGI/linux86/bin/pgf77) then +- set fcflag = "FC='pgf77'" +- set fcflagp = "" +- set blas = "BLAS='' UTIL_NAME='{util,archlib,mdarch,lapack}.a'" +- set fc2flag = "FC2='/usr/local/lib/blas-{opt,f2c}.a'" +- else ++# comment out for non-pgf but g77 compiler environment ++# if (-e $PGI/linux86/bin/pgf77) then ++# set fcflag = "FC='pgf77'" ++# set fcflagp = "" ++# set blas = "BLAS='' UTIL_NAME='{util,archlib,mdarch,lapack}.a'" ++# set fc2flag = "FC2='/usr/local/lib/blas-{opt,f2c}.a'" ++# else + set fcflag = "FC='cc -g'" + set fc2flag = "FC2='-lf2c -lm'" + set blas = "UTIL_NAME='{util,archlib,mdarch,util,lapack,blas}.a'" + set fc2flag = "FC2=''" +- endif ++# endif + set blasp = "$blas" + set mstr = "make" + set pstr = "-p" diff --git a/biology/gaussian98/pkg-comment b/biology/gaussian98/pkg-comment new file mode 100644 index 0000000..3c59731 --- /dev/null +++ b/biology/gaussian98/pkg-comment @@ -0,0 +1 @@ +An ab-initio molecular orbital calculation program diff --git a/biology/gaussian98/pkg-descr b/biology/gaussian98/pkg-descr new file mode 100644 index 0000000..63fca45 --- /dev/null +++ b/biology/gaussian98/pkg-descr @@ -0,0 +1,11 @@ +Gaussian is ab-initio molecular orbital calculation program +calculates energy, molecular structure, vibrational frequencies +from the basic principle of quantum mechanics. + +We also included simple launcher called `gaussian98' +for your convenience. You don't need to set any environment variable +to run gaussian. + +WWW: http://www.gaussian.com +- NAKATA, Maho + E-mail: chat95@mbox.kyoto-inet.or.jp diff --git a/biology/gaussian98/pkg-plist b/biology/gaussian98/pkg-plist new file mode 100644 index 0000000..4ff4104 --- /dev/null +++ b/biology/gaussian98/pkg-plist @@ -0,0 +1,283 @@ +bin/gaussian98 +bin/g98/c8698 +bin/g98/chkchk +bin/g98/chkmove +bin/g98/cktoig +bin/g98/cubegen +bin/g98/cubman +bin/g98/demofc +bin/g98/formchk +bin/g98/freqchk +bin/g98/freqmem +bin/g98/g98 +bin/g98/gau-machine +bin/g98/gauopt +bin/g98/ghelp +bin/g98/ham506 +bin/g98/l1.exe +bin/g98/l1002.exe +bin/g98/l1003.exe +bin/g98/l101.exe +bin/g98/l1014.exe +bin/g98/l102.exe +bin/g98/l103.exe +bin/g98/l105.exe +bin/g98/l106.exe +bin/g98/l107.exe +bin/g98/l108.exe +bin/g98/l109.exe +bin/g98/l110.exe +bin/g98/l1101.exe +bin/g98/l1102.exe +bin/g98/l111.exe +bin/g98/l1110.exe +bin/g98/l1111.exe +bin/g98/l1112.exe +bin/g98/l113.exe +bin/g98/l114.exe +bin/g98/l115.exe 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+share/gaussian98/explore/quick/qs.com +share/gaussian98/explore/quick/water.pdb +@dirrm bin/g98/bsd +@dirrm bin/g98 +@dirrm share/gaussian98/explore/examples +@dirrm share/gaussian98/explore/exercise +@dirrm share/gaussian98/explore/quick +@dirrm share/gaussian98/explore +@dirrm share/gaussian98 diff --git a/biology/gaussian98/scripts/pre-fetch b/biology/gaussian98/scripts/pre-fetch new file mode 100644 index 0000000..cfdfc8b --- /dev/null +++ b/biology/gaussian98/scripts/pre-fetch @@ -0,0 +1,17 @@ +#!/bin/sh + +[ -f ${CD_MOUNTPT}/TAR/WKSSRC.TAR ] && exit 0 + +cat <<_E_O_F +***************************************************************** +To Install Gaussian, make sure your purchased CD-ROM is +mounted on at ${CD_MOUNTPT} or an arbitrary mount point that can be +specified by setting CD_MOUNTPT variable in a make command line. + +e.g. + mount /dev/cd0c /mnt/cdrom + make CD_MOUNTPT=/mnt/cdrom install +***************************************************************** +_E_O_F + +exit 1 |