[Ifeffit] trial release #9 for Windows for Demeter 0.9.20

[Bruce Ravel]

On 07/09/2014 08:33 AM, Kathy Dardenne wrote:
> I just installed the new version (0_9_20_(64)_pre9) and have noticed that
> atoms (integrated or stand alone) cannot generate feff8 input file anymore.
> You can still set it up in the preference but has no action and feff8 is not
> anymore in the selectable  options. Was it wished?

This was by design.  That is, the lines of code that expose the feff8
options in the style menu in Atoms were commented out.

I should explain why I did that.

1. I want to support feff8, but I want feff8 support to be as good and
    as natural in the context of doing EXAFS analysis as is the current
    feff6 support.  Feff8 and feff6 are sufficiently different that I
    cannot easily support feff8 without writing a significant amount of
    code.

2. Matt and I have been working on the version of feff 8.5 which John
    and his group have kindly released under a redistributable license.
    This work in progress can be found at

    	https://github.com/xraypy/feff85exafs

    We need to do some work with this code base to make it easier to
    integrate into and use with Larch, Demeter, and other
    applications.  There is still quite a bit of work to be done.  Help
    would be welcome.

3. Once that version of feff8 is ready for use, I will retire the
    version of feff6 that comes with the software.

4. The differences between the input files of feff6 and feff8 and
    pretty slim.  While inconvenient, it is not a show stopper to make
    those modification to your input file before running feff8.

I want to emphasize that my main concern with Artemis is to provide a
solid user experience for the chore of EXAFS analysis.  I acknowledge
that people have very good reasons to use Feff and even my Atoms
program in other ways.  Until the redistributable version of Feff8 is
ready for use in Demeter, I see my main priority to be supporting
EXAFS analysis.  For now that means feff6.

All that said, there is a command line version of atoms called
"datoms".  It gets installed into your execution path when you install
Demeter on any of the platforms.  It has a command line switch, "-8",
which does what you want.

    http://bruceravel.github.io/demeter/pods/datoms.pl.html

B

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

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
  Building 535A
  Upton NY, 11973

  Homepage:    http://xafs.org/BruceRavel
  Software:    https://github.com/bruceravel