Editing Savecalc

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This script is designed to save the most important output files from a run, in case you need to do long ionic optimizations involving several runs. 

Advice: Use it as a security control in your run generator (see [[rungen]]), to avoid the accidental loss of information for submitting a job without previously moving the CONTCAR file into the new POSCAR.

For more information: rgarcia@iciq.es

== script ==

 #!/bin/bash 
 
 # Rodrigo García-Muelas. April 2013.
 
 if [ -e STOPCAR ]  ; then rm STOPCAR ; fi 
 
 # security comprobation
 if [ -e CONTCAR ]  ; then # exist
 if [ -s CONTCAR ]  ; then # nonzero lenght 
 
 # do I need to account? 
 if [ -e poscar_1 ] ; then 
 
 # count
 i=0
 j=0
 while [ $j = 0 ] ; do
 i=$[$i+1]
 if <nowiki>[[ -e poscar_$i ]]</nowiki> ; then j=0 ; else j=1 ; fi
 done 
 
 # save files
 mv POSCAR poscar_$i
 mv OUTCAR outcar_$i
 mv CONTCAR POSCAR
 mv OSZICAR oszicar_$i
 mv vasprun.xml vasprun_$i.xml 
 
 else 
 
 mv POSCAR poscar_1
 mv OUTCAR outcar_1
 mv CONTCAR POSCAR
 mv OSZICAR oszicar_1
 mv vasprun.xml vasprun_1.xml 
 
 fi 
 
 else
 rm CONTCAR # if zero lenght
 fi 
 
 fi