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.
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?
> 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.
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.
> (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?
HTH,
Gerrit
