[Ifeffit] Bugs in new versions of Athena and Artemis

Bruce Ravel ravel at phys.washington.edu
Thu Mar 11 14:46:58 CST 2004

On Thursday 11 March 2004 02:48 pm, Schmithals wrote:
> Bruce,
> thanks for the comprehensive response to my questions.
> > You can edit the titles on the data page to put your own information
> > in the header written to the data chi(x) files.  But I see your point
> > and will include that in the next release.
> Concerning Athena I see how to work around the problems. Putting
> parameter-information in the project title is indeed a help. But usually
> the parameters will change often so an automated writing to the exported
> files would be better. I would therefore appreciate this function in a
> future release.

D'oh!  When I wrote that about the titles, I has Artemis on the
brain.  I did not grok that you were suggesting that feature in
Athena.  I agree that in the context of Athena, my suggestion is not a
very practical one.

> I will now concentrate on Artemis. I did again a new full installation
> of Ifeffit and set up the example files again, carefully looking at the
> error messages.
> (BTW: Initially the FEFF-executable is set to feff6, it is necessary to
> switch to feff6l by hand).
> > 1.  Did you do anything to the folders or files under
> >      C:\Program Files\Ifeffit\horae\stash\artemis.project.0\
> >    while Artemis was still running?
> I did never edit any file in the \horae\ .. folders but before deleting
> the old installation I had a look there and found around 20 folders
> called "artemis.project.0", "artemis.project.1" etc. After the new
> installation the "artemis.project.0" was removed each time not
> cluttering up the folder. Could there be a relation to the errors?

Could be.  I'd send them all to the recycle bin in any case.

You do point out an interesting problem, even if not related to the
topics at hand.  I allow for multiple artemis.project.N folders to
allow for multiple instances of Artemis.  However, when something bad
happens, Artemis tends to leave behind an abandoned project folder.
This is at least ugly and messy and may be a problem.  That gives me
something to think about....

> > The basic flowchart for an Artemis 0.7 project is this: (1) import
> > data, (2) import or create atoms data, (3) run atoms, (4) check the
> > feff.inp data and run feff, (5) set up your fitting model, (6) hit the
> > big green button.
> I set up the project file in the order you described: and indeed
> everything works normal !
> I therefore tried to reverse the order: first load in a
> feff-calculation, play with it and afterward load a data-file. The
> project file went corrupt again (error messages in ARTEMIS.TRAP). I
> tried it a few times in the "wrong order", some times it went OK. After
> a while I figured out what the problem might be:
> When I load the data file (for the first time) via the dialog Data |
> Change Data File problems will occur (which I usually did despite the
> fact the the dialog was built to CHANGE an existing data file - I was
> just confused about the variety of ways to load in a data file). When I
> first load in the data file via File | Open data file or project it will
> be OK.

That's a good point.  Using the "Data -> Change data file" function
should not lead to trouble.

> Does that make sense? I am sorry but the errors are not always
> reproducible and I did my best to figure out a possible scheme. I
> included a corrupted and a good file but they seemed pretty equal. When
> I load in the corrupted file a second time everything will be okay,
> probably only the copy in the stash-folder gets corrupt?
> I summarize: when I follow the correct order I could not find any errors
> so far. All the different error messages I had might be related to a
> wrong loading procedure.

That's useful information for both of us.  It gives you a way to at
least get Artemis to do something useful in the current release.  And
it gives me some hints for things to look at for the next release.


> > (1)  Completely delete the feff calculation from the project using the
> >      discard option in the Feff menu and then start over again
> Do you think it is risky to delete the FEFF-calculation in the Zip-file
> manually?

Yes, I do, for now.  There will still be information about the
calculation that you delete that was in the description file.  That
will almost certainly confuse Artemis the next time she starts up.

I'll try to put some logic in the next version that checks for that
situation and does the right thing.

These have all been the sorts of problems that are hardest for me to
find.  Since I know how I intend the program to be used, I tend not to
see these problems.  It's great that you look at it in a different way
and it's great that you tell me about what actually happens ;-)


 Bruce Ravel  ----------------------------------- ravel at phys.washington.edu
 Code 6134, Building 3, Room 405
 Naval Research Laboratory                          phone: (1) 202 767 2268
 Washington DC 20375, USA                             fax: (1) 202 767 4642

 NRL Synchrotron Radiation Consortium (NRL-SRC)
 Beamlines X11a, X11b, X23b
 National Synchrotron Light Source
 Brookhaven National Laboratory, Upton, NY 11973

 My homepage:    http://feff.phys.washington.edu/~ravel 
 EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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