[Ifeffit] Ifeffit development tools?

Mauro Rovezzi rovezzi at esrf.fr
Mon Nov 19 10:57:10 CST 2007

Hi Bruce,

Thanks for the useful answer, as usual :

Bruce Ravel wrote:
> Hi Mauro,
> Such an interesting email!  I can think of a number of avenues that
> might be useful for you to pursue -- most imporantly:
>    http://cars9.uchicago.edu/iffwiki/tdl

TDL? Why creating a new language instead of using Python directly? Well,
in any case TDL will be Python-compatible and this is (very) good in my
point of view. I appreciate the Python-oriented Ifeffit 2.

> Perhaps you could tell us what you are interested in doing.  What new
> capabilities are you interested in implementing?  What idea do you
> have about making that happen?

Well, my two long-term projects about XAFS analysis are :

1. integrating DFT ab-initio calculations with EXAFS (as we discussed on
March 2007 on the mailing-list);

2. analysis of reflectivity EXAFS spectra taken in grazing incidence
(total reflection mode), without the introduction of approximations
(that is considering the real and imaginary part of the refractive index).

In addition, minor utilities intended to solve repetitive operations
during fitting procedure of common materials classes (ex. varying
temperature, concentration, etc.).

At the moment the solutions I prefer are to work with the Python Ifeffit
wrapper for big projects and Demeter for automation of fitting
procedures after doing the first working theoretical model with Artemis.

> PS.  In the last few weeks, I have been making a lot of progress on
> Demeter after a long time away.  I doubt that I have fixed any
> particular complaint, since I have been working on some stuff that is
> pretty far from the user (or even application programmer) end of

Yes, I'm aware of your last weeks modifications because with the last
SVN revision Demeter refuses to start... I will investigate the error
and in case of problems I will ask your help. ;)

> things.  I don't want to discourage you from pursuing other avenues,
> but it would be helpful to me to know what you think the obvious
> short-comings are.

I think TDL/Python for Ifeffit2 and Perl for Demeter are great solutions
and represent the right tools to build user-specific XAFS applications.
On the other hand, I think that to use these development tools we (the
users / application programmers) should follow the coding process, that
is sharing the ongoing work. I'm thinking at an "ifeffit-dev"
mailing-list but I don't know if it is a good idea. In any case is
useful to know in which direction are going Ifeffit & friends.


Mauro Rovezzi <rovezzi at esrf.fr>
PhD student - GILDA BM08 c/o ESRF (Grenoble, FR)

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