[Ifeffit] Artemis and FEFF interaction in fit process

[Bruce Ravel]

On 08/19/2014 03:37 PM, Nate Turner wrote:
> In an instance of Artemis, the Feff executable is run as needed to
> make the feffNNNN.dat files.  That is, the first time you make a plot
> or a fit (there are a few other actions that will also trigger this),
> Artemis will run the Feff executable to make the path that is needed.
> Thus each path plotted or used in a fit requires a system call.
>
> I see, so to be clear if I run FEFF9 and make the feffNNNN.dat paths
> through it, outside of Artemis, then import the feffNNNN.dat files into
> Artemis, FEFF6L is still called to when I want to plot or use a path in
> a fit?

Technically speaking, the value of feff-->executable is called to
compute the contribution of each path.

All the things that Artemis does behind the scenes to organize a Feff
calculation and present it to the user of Artemis are guaranteed to
work for the version of Feff6 that we can redistribute.

I am working on making that same statement true for feff85exafs.

I do not guarantee that statement to be true for other versions of
Feff.  It may work.  It may not work.  I have not tested what you want
to do.

I presume that this whole thread is in reference to the option in the
File->import menu for importing an external Feff calculation.  There
is a reason that comes with a lengthy warning message before allowing
you to do so.  It's not a robust, well-tested part of Demeter.

B


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

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
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