Re: [Ifeffit] is there any ongoing effort to integrate feff and larch?

From the Python side, creating a module with methods assisting the creation of a feff.inp config file shouldn't be very difficult, now

Thanks for your reply. Yes, I think that bringing some modularity to Feff would we great, and the idea of transforming it into a library you can compile against is also very appealing. that I know that no-one else is working on that I'll push ahead. I will post any updates on the list. So far I have been using Feff6 so I'll have a look at the Feff8 documentation to see if there are substantial differences between the two of them. Thanks, and happy new year Angel On Sat, Jan 3, 2015 at 12:13 PM, Matt Newville wrote:

Hi Angel,

On Tue, Dec 30, 2014 at 10:46 PM, Angel Yanguas-Gil wrote:

...

So far it seems from the sphinx doc that feff cannot be called from larch. Is there any ongoing effort to implement that? The simplest way would be to create a python module to generate the corresponding feff.inp file, but I'd hate to duplicate someone else's work.

Thanks!

Angel _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

Happy New Year.

You are right that there is currently not a simple mechanism for calling feff from larch. Of course, on could make a system call, but that's not specifically about using feff. It should be fairly straightforward to write a function (or class) to generate a feff.inp file and call the feff executable. As far as I know, no one has done this. If you're interested, that would be a great addition! I'd be happy to help anyway I can.

My expectation had been that most people would be using larch from Artemis, but that hasn't happened, yet. I have been focusing much of my efforts in the past year or so on beamline and microprobe software, and less on EXAFS analysis. But, improving the interaction with Feff is an important need for larch, and would be really useful.

We have sort of "Grand Plans" for this, using the recently released Feff8.5-for-EXAFS (see http://github.com/xraypy/feff85exafs) to make a more interactive, and callable version of Feff, so that one might create a set of Potentials, then build scattering paths (and calculate the EXAFS for them) dynamically. Bruce has been working on this quite a bit over the past several months. For this, the eventual plan is to get rid of much of the "Control Card" aspect of feff.inp, and instead make functions (for C/Fortran/Perl/Python/larch) to do things like CalculatePotentials(list_of_atoms, ...)

and GenerateEXAFS(potenials_data, scattering_path)

I don't think we have a definite time-line for that, and it is probably many months away. But, I think that an effort to generate and call Feff6 or Feff8 would be great, and could easily be modified / extended to use this next generation of Feff-for-EXAFS.

Neither Bruce nor I do this development full-time, and we'd love help on any aspect of this work.

Cheers,

--Matt

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