[Ifeffit] Bugs in new versions of Athena and Artemis

[Schmithals]

Hello,

I just installed the new update so now I have Athena 0.8.026 and Artemis 
0.7.001.

First I would like to say that I like the new features, particularly the 
possiblity to run Atoms and FEFF within Artemis and the fact that all 
files are included in one zip-file. However, I noticed some major bugs 
on my Windows 2000 machine (although I do not want to exlude the 
possibility of wrong handling). I attached some example files as a zip 
archive.

Athena:
- I usually read in a rather large number of chi(k) data-files. It then 
happens often that a few of the created groups will not be displayed: 
when I mark/select such a group and press a purple/red button it might 
for example plot correctly for E, R and q; but in k-space it will simply 
give a message to the Echo Area ( .. plotting in k-space .. done! ) but 
the resulting graph will be blank. This behaviour generally occurs when 
the number of data-files is around 150 but I also observed it with less 
files. I am sure that the files to import are corrupt as they behave 
well when I read them in separately.
- When I close the graph window the main athena program will crash. I 
remember that this behaviour has been discussed earlier.
- While loading (and saving) of projects with many data groups is 
reasonably fast, closing such a project requires an extremely long time. Is
  that a normal behaviour?

Artemis:
The behaviour of Artemis on my machine makes its use almost impossible:
- Data file can not be read in:
When I read in a datafile (Data | Change data file) Athena will correcly 
show up a dialog and display the data in k-space in the graph window. 
Any subsequent click on k, R or q-buttons will give the error message: 
"You have not yet loaded data ...". I am not be able to save the 
datafile, instead an error message will occur "You cannot write the 
artemis description file". I tried it with my own data (exp005_absW.chi) 
and with an example file (cu010k.chi).
 If I first set up a FEFF calculation and afterwards import a data file 
I am able to plot the data file in k-space but in R-space it will only 
show a horizontal line. When fitting always a warning message will 
appear: "There are errors in your math expressions ...". "Co Cubic 
3.apj" is an example of such a file. As you can see, the folder chi_data 
in the zip-file contains no data.
- 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.
- Previous FEFF paths are not removed from Zip file
'Co Cubic 1.apj' is a project where I first set the cluster size to 8 
and then ran Atoms and FEFF and imported all paths. I then set the 
cluster size to 4 and did the procedure again. The second time the same 
number of paths will be imported as in the first case although there 
should only exist a fraction of them. This problem can only be solved by 
deleting first all paths in the zip-file manually (which I do using a 
zip-program) and then run FEFF again.
- Making 'Sum of paths (no fit)' produces no output (when no data file 
is loaded).
In 'Co Cubic 2.apj' I set up an Atoms page and ran the FEFF calculation. 
When choosing 'Sum of paths (no fit)' | all paths from the menu it will 
indicate a correct calculation but when trying to plot the fit it will fail.

I wonder if the described behaviour depends on Windows or on my 
particular computer. I tried a completely new installation which did not 
improve the situation.

After complaining so much I would still like to propose a new feature: 
after processing data with Athena I export the chi(R)/chi(q) data to use 
it in a data analysis program with enhanced graphing capabilities. I 
would really appreciate if the used parameters would be written at the 
beginning of the exported datafile as it is quite difficult to keep 
track of all these options.

I hope my remarks are helpful.

Regards,
Gerrit

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