head	1.3;
access;
symbols
	RELEASE_6_1_0:1.2
	RELEASE_5_5_0:1.2
	RELEASE_6_0_0:1.2
	RELEASE_5_4_0:1.2
	RELEASE_4_11_0:1.2
	RELEASE_5_3_0:1.2
	RELEASE_4_10_0:1.2
	RELEASE_5_2_1:1.2
	RELEASE_5_2_0:1.2
	RELEASE_4_9_0:1.2
	RELEASE_5_1_0:1.2
	RELEASE_4_8_0:1.2
	RELEASE_5_0_0:1.2
	RELEASE_4_7_0:1.2
	RELEASE_4_6_2:1.2
	RELEASE_4_6_1:1.2
	RELEASE_4_6_0:1.2
	RELEASE_5_0_DP1:1.2
	RELEASE_4_5_0:1.2
	RELEASE_4_4_0:1.2
	RELEASE_4_3_0:1.2
	RELEASE_4_2_0:1.2
	RELEASE_4_1_1:1.2
	RELEASE_4_1_0:1.2
	RELEASE_3_5_0:1.2
	RELEASE_4_0_0:1.2
	RELEASE_3_4_0:1.2
	RELEASE_3_3_0:1.2
	RELEASE_3_2_0:1.2
	v7_02:1.1.1.1
	MIYAMOTO:1.1.1;
locks; strict;
comment	@# @;


1.3
date	2006.07.03.04.41.35;	author maho;	state dead;
branches;
next	1.2;

1.2
date	99.05.07.05.12.15;	author taoka;	state Exp;
branches;
next	1.1;

1.1
date	99.05.06.08.23.20;	author taoka;	state Exp;
branches
	1.1.1.1;
next	;

1.1.1.1
date	99.05.06.08.23.20;	author taoka;	state Exp;
branches;
next	;


desc
@@


1.3
log
@Update to 1.10 (maintained by others) and unbreak.
@
text
@#!/bin/csh -f
#
set job = $1
set smallmopac = MOPAC7
#
#  Check that prior copies of files do not exist
foreach file (out log arc end)
    if -e $job.$file mv $job.$file $job.$file.$$
  end
#
#  Now, make all the necessary assignments
#
setenv FOR005 $job.dat
setenv FOR006 $job.out
setenv FOR009 $job.res
setenv FOR010 $job.den
setenv FOR011 $job.log
setenv FOR012 $job.arc
setenv FOR013 $job.gpt
setenv FOR016 $job.syb
setenv FOR020 $job.ump
setenv SETUP  SETUP.DAT
setenv SHUTDOWN $job.end
if -e core rm core
if -e fort.2 rm fort.2
if -e fort.16 rm fort.16
#
time $smallmopac >> $job.log  
#
echo job $job is finished
head -3 $job.dat
if -e core rm core
if -e fort.2 rm fort.2
if -e fort.16 rm fort.16
#
if -e SHUTDOWN rm SHUTDOWN
if -e $job.end rm $job.end
if -e nul      rm nul
exit
@


1.2
log
@Be able to use ${PREFIX}

Submitted by:	maintainer
@
text
@@


1.1
log
@Initial revision
@
text
@a3 1
set mopacdir = /usr/local/bin
d28 1
a28 1
time $mopacdir/$smallmopac >> $job.log  
@


1.1.1.1
log
@Semi-empirical (MNDO, etc.) molecular orbital calculation

PR:             ports/8863
Submitted by:   Ryo MIYAMOTO rmiya@@cc.hirosaki-u.ac.jp
@
text
@@
