[Ifeffit] Bugs in new versions of Athena and Artemis

[Stanislav Stoupin]

> Date: Thu, 11 Mar 2004 10:20:42 -0500
> From: Bruce Ravel <ravel at phys.washington.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Bugs in new versions of Athena and Artemis
>
>
> Gerrit
>
> I am looking into each of your points about artemis.  I have not seen
> any of these behaviors on my linux machine, so I booted up the Windows
> 2K virtual machine and am checking them out.
>
> Just to keep my thoughts organized, I am going to address each of your
> points in separate emails as I get to them.
>
> > - Having multiple FEFF-Calculations in one file is not possible:
> > 'Co Hexa Cubic.apj' is a project where I imported two different atoms
> > calculations (first hexagonal cobalt, second cubic cobalt) and ran FEFF.
> > But only the second calculation can be displayed. And when looking at
> > the project file there exists only one FEFF-calculation despite two
> > trees in the Artemis program. It seems as if the first calculation has
> > been overwritten.
>
> I concur that the project file you sent is flawed.  There is certainly
> only one feff calculation in the file.
>
> However, I cannot reproduce this problem on my computer.  When I
> import two atoms.inp file and run atoms then feff in any order, I end
> up with two usable feff calculation.  When I save the project and
> reopen the project, I still have two usable feff calculations.
>
> Apparently something went wrong as you were doing this, but I don't
> yet have enough information to track down the problem.
>



It seems similar to the problem that I had but it was with the previous 
version of Artemis which I still use

I have seen this kind of behavior both on my Linux machine (Debian (woody) - 
Artemis 0.6.010) and my Windows machine (windows 2000 - Artemis 0.6.008)
I think that my project file was flawed somehow 

To be more precise I can describe my problem as follows:

I used the same project file as a standard and all other projects were based 
on it. Every new project I created was a modification of that standard.The 
standard contained two data groups

there were three Feff calculations assigned to the first group of data:
FEFF(1) FEFF(2) FEFF(5)
and two Feff calculations assigned to the second one:
FEFF(3) FEFF(4)

Every time I modified the standard and saved as a new project file
this new project file did not contain FEFF(5) when reopened ( not only the 
FEFF(5) paths but the whole tree)

If I modify the reopened project by addition of this FEFF(5) 
and then save the project again the problem is gone

I was unable to reproduce the problem. Therefore, I suggested the bug was in 
the project file that I used as a standard.

The solution to the problem was that  I have created another standard from 
scratch and I never had this problem again


Stanislav