Date: Sun, 4 Jun 2000 19:37:15 -0700 (PDT) From: chat95@mbox.kyoto-inet.or.jp To: freebsd-gnats-submit@FreeBSD.org Subject: ports/19006: New port: biology/gaussian98 Message-ID: <20000605023715.4A22137B6DA@hub.freebsd.org>
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>Number: 19006 >Category: ports >Synopsis: New port: biology/gaussian98 >Confidential: no >Severity: non-critical >Priority: low >Responsible: freebsd-ports >State: open >Quarter: >Keywords: >Date-Required: >Class: wish >Submitter-Id: current-users >Arrival-Date: Sun Jun 04 19:40:03 PDT 2000 >Closed-Date: >Last-Modified: >Originator: Maho Nakata >Release: 4.0-STABLE >Organization: Kyoto University >Environment: FreeBSD vaio.private.org 4.0-STABLE FreeBSD 4.0-STABLE #0: Mon Jun 5 09:54:03 JST 2000 maho@vaio.private.org:/work/cvsup/src/sys/compile/MAHO-VAIO4.0 i386 >Description: Gaussian is ab-initio molecular orbital calculation program calculates energy, molecular structure, vibrational frequences from the basic principle of quantum mechanics. We also included simple launcher called `gaussian98' for your convinience. You don't set any environment variable to run gaussian. WWW: http://www.gaussain.com - NAKATA, Maho E-mail: chat95@mbox.kyoto-inet.or.jp >How-To-Repeat: # This is a shell archive. Save it in a file, remove anything before # this line, and then unpack it by entering "sh file". Note, it may # create directories; files and directories will be owned by you and # have default permissions. # # This archive contains: # # gaussian98 # gaussian98/files # gaussian98/files/gaussian98 # gaussian98/files/md5 # gaussian98/patches # gaussian98/patches/patch-a # gaussian98/pkg # gaussian98/pkg/COMMENT # gaussian98/pkg/PLIST # gaussian98/pkg/DESCR # gaussian98/Makefile # echo c - gaussian98 mkdir -p gaussian98 > /dev/null 2>&1 echo c - gaussian98/files mkdir -p gaussian98/files > /dev/null 2>&1 echo x - gaussian98/files/gaussian98 sed 's/^X//' >gaussian98/files/gaussian98 << 'END-of-gaussian98/files/gaussian98' X#!/bin/csh -f X# usage: gaussian98 InputFile X# Xsetenv g98root @PREFIX@/bin/ Xsetenv GAUSS_SCRDIR $cwd Xsource @PREFIX@/bin/g98/bsd/g98.login Xsetenv GAUSS_EXEDIR @PREFIX@/bin/g98 Xcat $1 | @PREFIX@/bin/g98/g98 >& $1:r.out END-of-gaussian98/files/gaussian98 echo x - gaussian98/files/md5 sed 's/^X//' >gaussian98/files/md5 << 'END-of-gaussian98/files/md5' XMD5 (wkssrc.tar) = a02fb7694140912c2e45905c3bbc26fa END-of-gaussian98/files/md5 echo c - gaussian98/patches mkdir -p gaussian98/patches > /dev/null 2>&1 echo x - gaussian98/patches/patch-a sed 's/^X//' >gaussian98/patches/patch-a << 'END-of-gaussian98/patches/patch-a' X--- bsd/bldg98 Thu Jun 10 01:50:31 1999 X+++ bsd/bldg98 Thu Apr 6 08:59:37 2000 X@@ -13,7 +13,7 @@ X # X uname -a X set makeflag = "" X-set makename = "make" X+set makename = "gmake" X setenv TMPDIR . X setenv LC_COLLATE C X setenv LANG C X--- bsd/i386.make Sun May 16 09:08:58 1999 X+++ bsd/i386.make Thu Apr 6 14:34:10 2000 X@@ -48,12 +48,12 @@ X # X # switch the following two lines if the optimized blas library is not available. This X # library is highly recommended X-# BLAS = blas.a X-BLAS = /usr/local/lib/blas-opt.a /usr/local/lib/blas-f2c.a X+BLAS = -lblas X+# BLAS = /usr/local/lib/blas-opt.a /usr/local/lib/blas-f2c.a X BLASFLAG = -DCA1_DGEMM -DCA2_DGEMM -DCAB_DGEMM -DLV_DSP X # switch the following two lines if compilation for the pentium is desired instead X # of for the P6/Pentium-II X-MACH = -tp p6 X+MACH = #-tp p6 X # MACH = -tp p5 X # X BSDDIR = bsd X@@ -61,6 +61,7 @@ X BSDDIR1 = ../bsd X MAKELOC1 = -f $(BSDDIR1)/g98.make X UTILDIR = .. X+LDFLAGS = -L@PREFIX@/lib X HLIBDIR = $(g98root)/hermes/lib X HSRC = $(g98root)/hermes/gxinterface X HINC = $(g98root)/hermes/include X@@ -72,7 +73,7 @@ X # X GAULIBA = util.a X #GAULIB = $(GAULIBA) $(BLAS) X-GAULIB = util.so X+GAULIB = libgauutil.so.1 $(BLAS) X # X # Directory pointers only used for linking the profiling version: X # X@@ -96,30 +97,31 @@ X # control compilation. X # X RUNF2C = f2c -kr -T. -R -Nx400 -Nn1604 -NL800 X-RUNCC = cc -g X+RUNCC = gcc -g X RUNAR = ar X RUNRAN = ranlib X RUNCPP = gau-cpp X RUNFSP = gau-fsplit X-RUNMAKE = make# X-OPTFLAGO = -malign-double -m486 -fexpensive-optimizations -O3 -ffast-math -funroll-loops X+RUNMAKE = gmake# X+OPTFLAGO = -malign-double -m486 -fexpensive-optimizations -O4 -ffast-math -funroll-loops X # Flags for portland compiler. X # X-RUNF77 = pgf77 X+RUNF77 = @F77@ X F2CLIB = X LIBS = X-UNROLL = -Munroll X-VECTOR = -Mvect=cachesize:524288 X+UNROLL = -funroll-loops X+VECTOR = #-Mvect=cachesize:524288 X TWOH = X-PC64 = -pc 64 -Kieee X+PC64 = #-pc 64 -Kieee X # X # Standard compilation flags: X # X DIMENS = $(DIMENSX) $(TWOH) X-FNOOPT = $(PROFFLAG) -O0 $(TIME) X+# g77+FreeBSD box is stable enough X+FNOOPT = $(PROFFLAG) -malign-double -m486 -fexpensive-optimizations -O4 -ffast-math -funroll-loops $(TIME) X FNOOPT64 = $(FNOOPT) $(PC64) X-FOPT1 = $(PROFFLAG) -O1 $(MACH) X-FOPT2 = $(PROFFLAG) -O2 $(MACH) X+FOPT1 = $(PROFFLAG) -malign-double -m486 -fexpensive-optimizations -O4 -ffast-math -funroll-loops $(MACH) X+FOPT2 = $(PROFFLAG) -malign-double -m486 -fexpensive-optimizations -O4 -ffast-math -funroll-loops $(MACH) X FOPT2UN = $(FOPT2) $(UNROLL) X FOPT2VC = $(FOPT2) $(VECTOR) X OPTFLAG = $(FOPT2) $(UNROLL) $(VECTOR) X@@ -136,7 +138,11 @@ X # X # Rules for Fortran and C compilation, possible including "on machine" X # X-#.F.o: X+.F.o: X+%.o : %.F X+ $(RUNCPP) $(DIMENS) $*.F $*.f X+ $(RUNF77) $(FFLAGS) -c $*.f X+ rm -f $*.f $*.c X %.o : %.F X $(RUNCPP) $(DIMENS) $*.F $*.f X $(RUNF77) $(FFLAGS) -c $*.f X@@ -241,7 +247,7 @@ X - (cd extras ; make -f extras.make delexe) X X clean: delexe X- rm -f util.so cubegen *.a *.o *.lo local/*.a local/*.o local/rpac/*.a \ X+ rm -f libgauutil.so.1 cubegen *.a *.o *.lo local/*.a local/*.o local/rpac/*.a \ X local/rpac/*.o bsd/g98.make local/rpac/rpac.make X - (cd extras ; make -f extras.make clean) X # X@@ -257,18 +263,31 @@ X # X # The generic command line for making a link from its library: X # X-#.F.exe: X+.F.exe: X+ $(RUNFSP) -e m$* $(BSDDIR)/main.F X+ $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) $(LIBS) X+ rm -f m$*.* X %.exe : %.F X $(RUNFSP) -e m$* $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o X- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) $(LIBS) X rm -f m$*.* X X # X # X # The generic command for making a link library from source: X # X-#.F.a: X+.F.a: X+ rm -f -r temp-$* X+ mkdir temp-$* X+ (cd temp-$* ; $(RUNFSP) ../$*.F ; \ X+ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [a-l]*.F ; \ X+ ($(RUNAR) rlv ../$*.a [a-l]*.o; exit 0); \ X+ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [m-z]*.F ; \ X+ ($(RUNAR) rlv ../$*.a [m-z]*.o; exit 0)) X+ rm -f -r temp-$* X+ $(RUNRAN) $*.a X %.a : %.F X rm -f -r temp-$* X mkdir temp-$* X@@ -335,78 +354,78 @@ X g98: $(GAULIB) $(EXTRAS) X $(RUNFSP) -e ml0 $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml0.o X- $(RUNF77) $(FFLAGS) -o g98 ml0.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o g98 ml0.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X rm -f ml0.* X X l302.exe l307.exe l314.exe l701.exe l703.exe l1101.exe l1110.exe: $(EXTRAS) X ar x $(GAULIBA) bdrys.o X $(RUNFSP) -e m$* $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o X- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bdrys.o $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bdrys.o $(EXTRAS) $(GAULIB) $(LIBS) X rm -f m$*.* bdrys.o X X l402.exe: $(EXTRAS) l402.a X $(RUNFSP) -e m$* $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o X ar x l402.a bd0402.o X- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0402.o $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0402.o $(EXTRAS) $(GAULIB) $(LIBS) X rm -f m$*.* bd0402.o X X l609.exe: $(EXTRAS) l609.a X $(RUNFSP) -e m$* $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o X ar x l609.a bd0609.o X- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0609.o $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0609.o $(EXTRAS) $(GAULIB) $(LIBS) X rm -f m$*.* bd0609.o X X l705.exe: $(EXTRAS) l306.a l705.a X $(RUNFSP) -e ml705 $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml705.o X- $(RUNF77) $(FFLAGS) -o l705.exe ml705.o $(EXTOBJ) l705.a l306.a $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l705.exe ml705.o $(EXTOBJ) l705.a l306.a $(EXTRAS) $(GAULIB) $(LIBS) X rm -f ml705.* X X l709.exe: $(EXTRAS) l309.a l709.a X $(RUNFSP) -e ml709 $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml709.o X- $(RUNF77) $(FFLAGS) -o l709.exe ml709.o $(EXTOBJ) l709.a l309.a $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l709.exe ml709.o $(EXTOBJ) l709.a l309.a $(EXTRAS) $(GAULIB) $(LIBS) X rm -f ml709.* X X l806.exe: $(EXTRAS) l806.a X $(RUNFSP) -e m$* $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o X ar x l806.a bd0806.o X- $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0806.o $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0806.o $(EXTRAS) $(GAULIB) $(LIBS) X rm -f m$*.* bd0806.o X X l1003.exe: $(EXTRAS) l510.a l1003.a X $(RUNFSP) -e ml1003 $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml1003.o X- $(RUNF77) $(FFLAGS) -o l1003.exe ml1003.o $(EXTOBJ) l1003.a l510.a $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l1003.exe ml1003.o $(EXTOBJ) l1003.a l510.a $(EXTRAS) $(GAULIB) $(LIBS) X rm -f ml1003.* X X l1004.exe: $(EXTRAS) l1112.a l1004.a X $(RUNFSP) -e ml1004 $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml1004.o X- $(RUNF77) $(FFLAGS) -o l1004.exe ml1004.o $(EXTOBJ) l1004.a l1112.a $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l1004.exe ml1004.o $(EXTOBJ) l1004.a l1112.a $(EXTRAS) $(GAULIB) $(LIBS) X rm -f ml1004.* X X l1014.exe: $(EXTRAS) l1112.a l1014.a l914.a X $(RUNFSP) -e ml1014 $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml1014.o X- $(RUNF77) $(FFLAGS) -o l1014.exe ml1014.o $(EXTOBJ) l1014.a l1112.a l914.a $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l1014.exe ml1014.o $(EXTOBJ) l1014.a l1112.a l914.a $(EXTRAS) $(GAULIB) $(LIBS) X rm -f ml1014.* X X l9999.exe: $(EXTRAS) l9999.a dummy.o dummy-narch.o X $(RUNFSP) -e ml9999 $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml9999.o X- $(RUNF77) $(FFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) l9999.a \ X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) l9999.a \ X dummy.o $(GAULIB) dummy-narch.o $(LIBS) X rm -f ml9999.* X X l9999-hermes: $(EXTRAS) l9999.a archlib.a mdarch.a $(HLIBS) gxxlnk.o X $(RUNFSP) -e ml9999 $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml9999.o X- $(RUNF77) $(FFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) \ X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) \ X gxxlnk.o l9999.a archlib.a mdarch.a $(GAULIB) dummy-narch.o \ X $(HLIBS) $(LIBS) X rm -f ml9999.* X@@ -430,13 +449,13 @@ X X c8698: $(EXTRAS) c8698.o X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) c8698.o X- $(RUNF77) $(FFLAGS) -o c8698 c8698.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o c8698 c8698.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X chkchk: $(EXTRAS) chkchk.o X- $(RUNF77) $(FFLAGS) -o chkchk chkchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o chkchk chkchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X cktoig: $(EXTRAS) cktoig.o X- $(RUNF77) $(FFLAGS) -o cktoig cktoig.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o cktoig cktoig.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X crendx: crendx.o crendxmfl.o $(GAULIB) $(EXTRAS) archlib.a mdarch.a X $(RUNF77) $(FFLAGS) -o crendx crendx.o crendxmfl.o $(EXTOBJ) $(EXTRAS) \ X@@ -445,62 +464,62 @@ X chkmove: chkmove.o X $(RUNFSP) -e mchkmov $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' mchkmov.o X- $(RUNF77) $(FFLAGS) -o chkmove mchkmov.o chkmove.o \ X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o chkmove mchkmov.o chkmove.o \ X $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X rm mchkmov.* X X cubman: cubman.o X- $(RUNF77) $(FFLAGS) -o cubman cubman.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o cubman cubman.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X cubegen: cubegen.o X- $(RUNF77) $(FFLAGS) -o cubegen cubegen.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o cubegen cubegen.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X freqchk: freqchk.o l716.a newzmat.a X- $(RUNF77) $(FFLAGS) -o freqchk freqchk.o l716.a newzmat.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o freqchk freqchk.o l716.a newzmat.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X freqmem: freqmem.o X- $(RUNF77) $(FFLAGS) -o freqmem freqmem.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o freqmem freqmem.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X formchk: formchk.o X- $(RUNF77) $(FFLAGS) -o formchk formchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o formchk formchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X demofc: demofc.o X- $(RUNF77) $(FFLAGS) -o demofc demofc.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o demofc demofc.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X gauopt: $(EXTRAS) gauopt.o X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) gauopt.o X- $(RUNF77) $(FFLAGS) -o gauopt gauopt.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o gauopt gauopt.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X ghelp: $(EXTRAS) ghelp.o X $(RUNFSP) -e mghelp $(BSDDIR)/main.F X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ghelp.o mghelp.o X- $(RUNF77) $(FFLAGS) -o ghelp mghelp.o ghelp.o l9999.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o ghelp mghelp.o ghelp.o l9999.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X rm -f mghelp.* X X ham506: ham506.o X- $(RUNF77) $(FFLAGS) -o ham506 ham506.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o ham506 ham506.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X newzmat: $(EXTRAS) newzmat.a newzmat-bsd.o l101.a l716.a X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) newzmat.a newzmat-bsd.o X- $(RUNF77) $(FFLAGS) -o newzmat newzmat-bsd.o newzmat.a $(EXTOBJ) \ X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o newzmat newzmat-bsd.o newzmat.a $(EXTOBJ) \ X l101.a l401.a l716.a $(EXTRAS) $(GAULIB) $(LIBS) X X pluck: pluck.o X- $(RUNF77) $(FFLAGS) -o pluck pluck.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o pluck pluck.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X unfchk: unfchk.o X- $(RUNF77) $(FFLAGS) -o unfchk unfchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o unfchk unfchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X reform: reform.o $(GAULIB) $(EXTRAS) archlib.a mdarch.a X $(RUNF77) $(FFLAGS) -o reform reform.o $(EXTOBJ) $(EXTRAS) archlib.a \ X mdarch.a $(GAULIB) $(LIBS) X X rwfdump: rwfdump.o X- $(RUNF77) $(FFLAGS) -o rwfdump rwfdump.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o rwfdump rwfdump.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) X X testrt: $(EXTRAS) testrt.o l1.a $(TESTRTO) X $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) testrt.o $(TESTRTO) X- $(RUNF77) $(FFLAGS) -o testrt testrt.o $(TESTRTO) $(EXTOBJ) l1.a l9999.a $(EXTRAS) $(GAULIB) $(LIBS) X+ $(RUNF77) $(FFLAGS) $(LDFLAGS) -o testrt testrt.o $(TESTRTO) $(EXTOBJ) l1.a l9999.a $(EXTRAS) $(GAULIB) $(LIBS) X X gau-cpp: $(BSDDIR)/cpp.c $(BSDDIR)/cpp.h X $(RUNCC) -o gau-cpp -DHOST=SYS_UNIX -Dstrchr=index -Dstrrchr=rindex \ X@@ -784,9 +803,9 @@ X rm -f $(@:o=f) $(@:o=c) X X MARCHOBJ = dummy.o X-util.so: $(GAULIBA) dummy.o $(BLAS) X- ld -shared -o util.so dummy.o --whole-archive util.a \ X- --no-whole-archive $(BLAS) X+libgauutil.so.1: $(GAULIBA) dummy.o $(BLAS) X+ ld -shared -o libgauutil.so.1 \ X+ dummy.o --whole-archive util.a X X # X # Here are rules specific to the Gaussian/Linda parallel version: X--- bsd/mdutil.c Fri Jun 11 01:44:58 1999 X+++ bsd/mdutil.c Thu Apr 6 08:59:37 2000 X@@ -1362,6 +1362,11 @@ X #ifndef i386 X char *sbrk(); X #endif X+ X+#ifdef __FreeBSD__ X+ char *sbrk(); X+#endif X+ X lenbuf = (char *) sbrk(0) - end; X #endif X ifd = (int) *fd; X@@ -2610,6 +2615,8 @@ X #endif X X #ifdef i386 X+f77_int wait_() { return(wait()); } X+f77_int fork_() { return(fork()); } X f77_int loc_ (r) f77_wp *r; {return (f77_int) r; } X X f77_int time_ () { return((f77_int) time((time_t *) NULL)); } X@@ -2637,7 +2644,12 @@ X offset_type n; X #ifdef DO_SHM X int shmflags = 0; X+#ifndef __FreeBSD__ X void *brkadr, *sbrk(); X+#else X+ void *brkadr; X+ char *sbrk(); X+#endif X key_t shmkey; X #ifndef IBM_RS6K X #ifndef sgi X--- bsd/setup-make Tue Jun 1 10:13:16 1999 X+++ bsd/setup-make Thu Apr 6 08:59:37 2000 X@@ -31,17 +31,18 @@ X set mstr = "make" X set pstr = "-p" X else if ("$mach" == "i386") then X- if (-e $PGI/linux86/bin/pgf77) then X- set fcflag = "FC='pgf77'" X- set fcflagp = "" X- set blas = "BLAS='' UTIL_NAME='{util,archlib,mdarch,lapack}.a'" X- set fc2flag = "FC2='/usr/local/lib/blas-{opt,f2c}.a'" X- else X+# comment out for non-pgf but g77 compiler environment X+# if (-e $PGI/linux86/bin/pgf77) then X+# set fcflag = "FC='pgf77'" X+# set fcflagp = "" X+# set blas = "BLAS='' UTIL_NAME='{util,archlib,mdarch,lapack}.a'" X+# set fc2flag = "FC2='/usr/local/lib/blas-{opt,f2c}.a'" X+# else X set fcflag = "FC='cc -g'" X set fc2flag = "FC2='-lf2c -lm'" X set blas = "UTIL_NAME='{util,archlib,mdarch,util,lapack,blas}.a'" X set fc2flag = "FC2=''" X- endif X+# endif X set blasp = "$blas" X set mstr = "make" X set pstr = "-p" END-of-gaussian98/patches/patch-a echo c - gaussian98/pkg mkdir -p gaussian98/pkg > /dev/null 2>&1 echo x - gaussian98/pkg/COMMENT sed 's/^X//' >gaussian98/pkg/COMMENT << 'END-of-gaussian98/pkg/COMMENT' XAn ab-inito molecular orbital calculation program END-of-gaussian98/pkg/COMMENT echo x - gaussian98/pkg/PLIST sed 's/^X//' >gaussian98/pkg/PLIST << 'END-of-gaussian98/pkg/PLIST' Xbin/gaussian98 Xbin/g98/c8698 Xbin/g98/chkchk Xbin/g98/chkmove Xbin/g98/cktoig Xbin/g98/cubegen Xbin/g98/cubman Xbin/g98/demofc Xbin/g98/formchk Xbin/g98/freqchk Xbin/g98/freqmem Xbin/g98/g98 Xbin/g98/gau-machine Xbin/g98/gauopt Xbin/g98/ghelp Xbin/g98/ham506 Xbin/g98/l1.exe Xbin/g98/l1002.exe Xbin/g98/l1003.exe Xbin/g98/l101.exe Xbin/g98/l1014.exe Xbin/g98/l102.exe Xbin/g98/l103.exe Xbin/g98/l105.exe Xbin/g98/l106.exe Xbin/g98/l107.exe Xbin/g98/l108.exe Xbin/g98/l109.exe Xbin/g98/l110.exe Xbin/g98/l1101.exe Xbin/g98/l1102.exe Xbin/g98/l111.exe Xbin/g98/l1110.exe Xbin/g98/l1111.exe Xbin/g98/l1112.exe Xbin/g98/l113.exe Xbin/g98/l114.exe 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Xshare/gaussian98/explore/quick/water.pdb Xlib/libgauutil.so Xlib/libgauutil.so.1 X@exec /sbin/ldconfig -m %D/lib X@unexec /sbin/ldconfig -R X@dirrm bin/g98/bsd X@dirrm bin/g98 X@dirrm share/gaussian98/explore/examples X@dirrm share/gaussian98/explore/exercise X@dirrm share/gaussian98/explore/quick X@dirrm share/gaussian98/explore X@dirrm share/gaussian98 END-of-gaussian98/pkg/PLIST echo x - gaussian98/pkg/DESCR sed 's/^X//' >gaussian98/pkg/DESCR << 'END-of-gaussian98/pkg/DESCR' XGaussian is ab-initio molecular orbital calculation program Xcalculates energy, molecular structure, vibrational frequences Xfrom the basic principle of quantum mechanics. X XWe also included simple launcher called `gaussian98' Xfor your convinience. You don't set any environment variable Xto run gaussian. X XWWW: http://www.gaussain.com X- NAKATA, Maho X E-mail: chat95@mbox.kyoto-inet.or.jp END-of-gaussian98/pkg/DESCR echo x - gaussian98/Makefile sed 's/^X//' >gaussian98/Makefile << 'END-of-gaussian98/Makefile' X# New ports collection makefile for: gaussian98 X# Date created: 2000-4-5 X# Version Required: Rev.A7 X# Whom: NAKATA, Maho X# X# $FreeBSD: ports/biology/gaussian98/Makefile,v $ X# X XDISTNAME= WKSSRC XPKGNAME= gaussian98-1.0.7 XCATEGORIES= biology XEXTRACT_SUFX= .TAR X XMAINTAINER= chat95@mbox.kyoto-inet.or.jp X XLIB_DEPENDS= blas:${PORTSDIR}/math/blas X XUSE_GMAKE= yes XWRKSRC= ${WRKDIR}/g98 XMOUNT_PT?= /cdrom XNO_CHECHSUM= yes XNO_CDROM= "You must purchase a licensed copy from Gaussian inc." XNO_PACKAGE= "You must purchase a licensed copy from Gaussian inc." XRESTRICTED= "You must purchase a licensed copy from Gaussian inc." X X.include <bsd.port.pre.mk> X Xpre-fetch: X @[ -f ${MOUNT_PT}/TAR/WKSSRC.TAR ] || ( \ X ${ECHO} "*****************************************************************"; \ X ${ECHO} "To install Gaussian, make sure your purchased CD-ROM is"; \ X ${ECHO} "mounted on at ${MOUNT_PT} or an arbitrary mountpoint that can be"; \ X ${ECHO} "specified by setting MOUNT_PT variable in a make command line."; \ X ${ECHO} ""; \ X ${ECHO} "e.g."; \ X ${ECHO} " mount /dev/cd0c /mnt/cdrom"; \ X ${ECHO} " make MOUNT_PT=/mnt/cdrom install"; \ X ${ECHO} "*****************************************************************"; \ X ${FALSE} \ X ) X Xpost-extract: X ${RM} ${DISTDIR}/${DISTFILES} X X.if ${OSVERSION} < 400013 XUSE_NEWGCC= yes XF77= g77 X.else XF77= f77 X.endif X Xpost-patch: X @${SED} -e s+@PREFIX@+${PREFIX}+ ${FILESDIR}/gaussian98 > ${WRKDIR}/g98/gaussian98 X @${SED} -e s+@PREFIX@+${PREFIX}+ \ X -e s+@F77@+${F77}+ ${WRKDIR}/g98/bsd/i386.make \ X > ${WRKDIR}/g98/bsd/i386.make.new X @${MV} ${WRKDIR}/g98/bsd/i386.make.new ${WRKDIR}/g98/bsd/i386.make X Xdo-build: X (cd ${WRKDIR}/g98; ./bsd/bldg98 ) Xdo-install: X @${MKDIR} ${PREFIX}/bin/g98/bsd X @${INSTALL_PROGRAM} ${WRKDIR}/g98/gauopt ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/ghelp ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/newzmat ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/testrt ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/cubegen ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/cubman ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/c8698 ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/ham506 ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/cktoig ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/rwfdump ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/chkmove ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/freqchk ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/freqmem ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/formchk ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/demofc ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/chkchk ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/pluck ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/unfchk ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/g98 ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/*.exe ${PREFIX}/bin/g98/ X @${INSTALL_PROGRAM} ${WRKDIR}/g98/gau-machine ${PREFIX}/bin/g98/ X @${INSTALL_SCRIPT} ${WRKDIR}/g98/bsd/gau-unlimit ${PREFIX}/bin/g98/bsd/ X @${INSTALL_SCRIPT} ${WRKDIR}/g98/bsd/set-mflags ${PREFIX}/bin/g98/bsd/ X @${INSTALL_SCRIPT} ${WRKDIR}/g98/bsd/g98.login ${PREFIX}/bin/g98/bsd/ X X @${INSTALL_SCRIPT} ${WRKDIR}/g98/gaussian98 ${PREFIX}/bin X @${INSTALL_SCRIPT} ${WRKDIR}/g98/libgauutil.so.1 ${PREFIX}/lib X @(cd ${PREFIX}/lib ; ${LN} -s libgauutil.so.1 libgauutil.so) X @${MKDIR} ${PREFIX}/share/gaussian98 X @${MKDIR} ${PREFIX}/share/gaussian98/explore X @${MKDIR} ${PREFIX}/share/gaussian98/explore/examples X @${MKDIR} ${PREFIX}/share/gaussian98/explore/exercise X @${MKDIR} ${PREFIX}/share/gaussian98/explore/quick X @${INSTALL_DATA} ${WRKDIR}/g98/explore/examples/* ${PREFIX}/share/gaussian98/explore/examples X @${INSTALL_DATA} ${WRKDIR}/g98/explore/exercise/* ${PREFIX}/share/gaussian98/explore/exercise X @${INSTALL_DATA} ${WRKDIR}/g98/explore/quick/* ${PREFIX}/share/gaussian98/explore/quick X @${MKDIR} ${PREFIX}/bin/g98 Xpost-install: X @${LDCONFIG} -m ${PREFIX}/lib X X.include <bsd.port.post.mk> END-of-gaussian98/Makefile exit >Fix: >Release-Note: >Audit-Trail: >Unformatted: To Unsubscribe: send mail to majordomo@FreeBSD.org with "unsubscribe freebsd-ports" in the body of the message
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