[Ifeffit] Possible Error on 0.9.21

Ravel, Bruce bravel at bnl.gov
Wed Apr 1 08:44:26 CDT 2015


You are absolutely correct.  This is related to a change I made between 0.9.20 and 0.9.21.  It's basically an off-by-one counting problem.  When you ask for the geometry of a path, it shows you the geometry of the path below it.

Easily fixed.  I'll push a fix to github in a few minutes and the fix will be included the next time I build a Windows installer.

Thanks for the bug report!  Keep 'em coming.

 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 535A
 Upton NY, 11973

 Homepage: http://bruceravel.github.io/home
 Software:    https://github.com/bruceravel
 Demeter:     http://bruceravel.github.io/demeter

From: ifeffit-bounces at millenia.cars.aps.anl.gov [ifeffit-bounces at millenia.cars.aps.anl.gov] on behalf of Clark, Adam [adam.clark.14 at ucl.ac.uk]
Sent: Wednesday, April 01, 2015 9:03 AM
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] Possible Error on 0.9.21


I have recently encountered an error in displaying the path geometry in the latest version of artemis, 0.9.21. When running feff and then selecting a path and viewing the geometry of this path an incorrect path is shown. This does not occur when using the same feff.inp file on the older 0.9.20 version. The problem is limited to the numbering and showing of the path geometry in the feff calculation window.  Attached is the feff.inp, feff.txt files and a screenshot showing the produced feff.txt ‘show geometry for this path window’ for a selected @ O.1 @ path (instead showing the @ Zn.1 @ path) and ‘atoms and feff’ window showing the discrepancy in path numbering between the feff.txt file and feff window.


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