>Number:         18046
>Category:       pkg
>Synopsis:       New pkgsrc biology/mopac
>Confidential:   no
>Severity:       non-critical
>Priority:       low
>Responsible:    pkg-manager
>State:          open
>Class:          change-request
>Submitter-Id:   net
>Arrival-Date:   Fri Aug 23 03:08:00 PDT 2002
>Closed-Date:
>Last-Modified:
>Originator:     Osamu OISHI
>Release:        NetBSD-current
>Organization:
	
>Environment:
	
System: NetBSD alef.ims.ac.jp 1.4.3_ALPHA NetBSD 1.4.3_ALPHA (ALEF) #0: Tue Jul 31 15:45:47 JST 2001 root@alef.ims.ac.jp:/usr/src/sys/arch/i386/compile/ALEF i386


>Description:
	Mopac is semiempirical molecular energy calculation progrm for
        chemistry and physics.

        The following is shell archive of biology/mopac.
        Please extract and compile ("make; make install")

  
# 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:
#
#	mopac
#	mopac/files
#	mopac/files/Makefile
#	mopac/patches
#	mopac/patches/patch-aa
#	mopac/patches/patch-ab
#	mopac/Makefile
#	mopac/DESCR
#	mopac/PLIST
#	mopac/distinfo
#
echo c - mopac
mkdir -p mopac > /dev/null 2>&1
echo c - mopac/files
mkdir -p mopac/files > /dev/null 2>&1
echo x - mopac/files/Makefile
sed 's/^X//' >mopac/files/Makefile << 'END-of-mopac/files/Makefile'
X#
X#   Makefile for making the executable of program MOPAC
X#
X#
X#    Valid Commands of this makefile
X#
X#	make		Makes the MOPAC file
X#	make clean	Clean up disk to minimum config
X#
X#F77		=
XFFLAGS	        = -O2 -w
XHDRS		= SIZES
XSRCS		:= $(shell ls *.f)
XCSRCS           := $(shell ls *.c) 
XOBJS		= $(SRCS:.f=.o) $(CSRCS:.c=.o)
XSIZEDEPSRC	:= $(shell grep -l -i '      INCLUDE ' *.f; true)
XSIZEDEPEND	= $(SIZEDEPSRC:.f=.o)
XMOPAC		= MOPAC7
XMOPACSHELL	= mopac
XBINDIR		= ${PREFIX}/bin
XOWNER		= root.bin
X
X.SUFFIXES:	.o .f
X
X.f.o:
X		$(F77) $(FFLAGS) -c $<
X
X.SUFFIXES:	.o .c
X
X.c.o:
X		$(F77) $(FFLAGS) -c $<
X
X$(MOPAC):     	SIZES $(OBJS) 
X		@echo -n "Loading $@ ... "
X		$(F77) $(FFLAGS) $(OBJS) -o $@
X		@echo "done"
X
Xclean:
X	 	$(RM) $(OBJS) *.trace core
X
Xcleandepend:
X		$(RM) $(SIZEDEPEND) *.trace core
X
Xcleanall:	clean
X		$(RM) $(MOPAC)
X
Xdeinstall:
X		$(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL)
X
Xinstall:
X		strip $(MOPAC)
X		chmod 755 $(MOPAC) $(MOPACSHELL)
X		chown $(OWNER) $(MOPAC) $(MOPACSHELL)
X		cp -p  $(MOPAC) $(BINDIR)/$(MOPAC)
X		cp -p  $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL)
X
X$(SIZEDEPEND):	$(HDRS) 
X
X###
END-of-mopac/files/Makefile
echo c - mopac/patches
mkdir -p mopac/patches > /dev/null 2>&1
echo x - mopac/patches/patch-aa
sed 's/^X//' >mopac/patches/patch-aa << 'END-of-mopac/patches/patch-aa'
X$NetBSD$
X+++ SIZES	Wed Oct 21 22:58:49 1998
X@@ -10,8 +10,8 @@
X *     ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
X *     SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
X *                                                                       
X-      PARAMETER (MAXHEV=30, MAXLIT=30)
X-      PARAMETER (MAXTIM=3600, MAXDMP=3600)
X+      PARAMETER (MAXHEV=60, MAXLIT=60)
X+      PARAMETER (MAXTIM=7200, MAXDMP=3600)
X       PARAMETER (ISYBYL=0)
X *                                                                       
X ************************************************************************
END-of-mopac/patches/patch-aa
echo x - mopac/patches/patch-ab
sed 's/^X//' >mopac/patches/patch-ab << 'END-of-mopac/patches/patch-ab'
X$NetBSD$
X+++ sympro.f	Tue Apr 30 16:20:24 2002
X@@ -170,10 +170,10 @@
X    50 CONTINUE
X       IF (ALLINT) THEN
X         WRITE(6,210)ISYMT(1+NENT),(ITEMP(I),I=1,NVALUE-1)
X- 210  FORMAT(X,A10,I7,8I7)
X+ 210  FORMAT(1X,A10,I7,8I7)
X       ELSE
X         WRITE(6,220)ISYMT(1+NENT),ITEMP(1),(TEMP(I),I=2,NVALUE-1)
X- 220  FORMAT(X,A10,I7,8F7.3)
X+ 220  FORMAT(1X,A10,I7,8F7.3)
X       ENDIF
X       SIGMA = 1
X       IF (ITEMP(1) .LE. -3) SIGMA = -1
END-of-mopac/patches/patch-ab
echo x - mopac/Makefile
sed 's/^X//' >mopac/Makefile << 'END-of-mopac/Makefile'
X# $NetBSD$
X#
X#
X
XDISTNAME=	mopac7
XPKGNAME=	mopac-7.0
XCATEGORIES=	biology
XMASTER_SITES=	ftp://ftp.ccl.net/pub/chemistry/software/SOURCES/FORTRAN/mopac7_sources/
XEXTRACT_SUFX=	.tar.Z
XDISTFILES=	${DISTNAME}${EXTRACT_SUFX} mopac7-man.tar.Z
X
XPATCH_SITES=	ftp://infomeister.osc.edu/pub/chemistry/software/LINUX/mopac7/old-version-95.06.21/
XPATCHFILES=	mopac7-linux.diff.Z
XPATCH_DIST_STRIP=	-p1
X
XMAINTAINER=	oishi@ims.ac.jp
XHOMEPAGE=	http://server.ccl.net/cca/software/LINUX/mopac7/index.shtml
XCOMMENT=	molecular energy calculation program
X
XWRKSRC=			${WRKDIR}/mopac7
XALL_TARGET=		MOPAC7
XUSE_GMAKE=		yes
XUSE_BUILDLINK_ONLY=	yes
XUSE_FORTRAN=		yes
XPKG_FC?=		f2c-f77
X
Xpost-patch:
X	${CP} ${WRKSRC}/esp.rof ${WRKSRC}/esp.f
X	${CP} -f ${FILESDIR}/Makefile ${WRKSRC}
X
Xpost-install:
X	${INSTALL_DATA_DIR} ${PREFIX}/share/mopac7/sample
X	${CP} ${WRKSRC}/test_* ${PREFIX}/share/mopac7/sample
X	${CP} -pR ${WRKDIR}/mopac7-man ${PREFIX}/share/mopac7
X
X# "g77" can not be used for external function 
X
X.include "../../lang/f2c/buildlink.mk"
X.include "../../mk/bsd.pkg.mk"
END-of-mopac/Makefile
echo x - mopac/DESCR
sed 's/^X//' >mopac/DESCR << 'END-of-mopac/DESCR'
XMOPAC is semiempirical molecular energy calculation program
END-of-mopac/DESCR
echo x - mopac/PLIST
sed 's/^X//' >mopac/PLIST << 'END-of-mopac/PLIST'
X@comment $NetBSD$
Xbin/MOPAC7
Xbin/mopac
Xshare/mopac7/sample/test_cos.dat
Xshare/mopac7/sample/test_pol.dat
Xshare/mopac7/sample/test_gre.out
Xshare/mopac7/sample/test_gre.end
Xshare/mopac7/sample/test_gre.dat
Xshare/mopac7/sample/test_ef_.out
Xshare/mopac7/sample/test_ef_.dat
Xshare/mopac7/sample/test_cos.out
Xshare/mopac7/sample/test_pol.out
Xshare/mopac7/mopac7-man/referenc
Xshare/mopac7/mopac7-man/front.tex
Xshare/mopac7/mopac7-man/manual.csh
Xshare/mopac7/mopac7-man/mopac.aux
Xshare/mopac7/mopac7-man/mopac.bbl
Xshare/mopac7/mopac7-man/mopac.blg
Xshare/mopac7/mopac7-man/mopac.dvi
Xshare/mopac7/mopac7-man/mopac.idx
Xshare/mopac7/mopac7-man/mopac.ilg
Xshare/mopac7/mopac7-man/mopac.ind
Xshare/mopac7/mopac7-man/mopac.tex
Xshare/mopac7/mopac7-man/polar.tex
Xshare/mopac7/mopac7-man/front
X@dirrm share/mopac7/mopac7-man
X@dirrm share/mopac7/sample
X@dirrm share/mopac7
END-of-mopac/PLIST
echo x - mopac/distinfo
sed 's/^X//' >mopac/distinfo << 'END-of-mopac/distinfo'
X$NetBSD$
X
XSHA1 (mopac7.tar.Z) = 6d84877e515b95544941bb671cf18ec79e7498ef
XSize (mopac7.tar.Z) = 606379 bytes
XSHA1 (mopac7-man.tar.Z) = da84555d92446b94d20d5200874092d070dbae84
XSize (mopac7-man.tar.Z) = 467295 bytes
XSHA1 (mopac7-linux.diff.Z) = dc4f473c0e841aefee30d13a2e19d63da5c15f78
XSize (mopac7-linux.diff.Z) = 134772 bytes
XSHA1 (patch-aa) = 8ef8e1dd8cc1b61cd24dfad27b2aec276d3ac4be
XSHA1 (patch-ab) = 03ca5e6df0d5f871feb4998af9bb94b3876a06ea
END-of-mopac/distinfo
exit

>How-To-Repeat:
	
>Fix:
	
>Release-Note:
>Audit-Trail:
>Unformatted: