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

[Angel Yanguas-Gil]

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.

>From the Python side, creating a module with methods assisting the
creation of a feff.inp config file shouldn't be very difficult, now
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
<newville at cars.uchicago.edu> wrote:
> Hi Angel,
>
>
> On Tue, Dec 30, 2014 at 10:46 PM, Angel Yanguas-Gil
> <angel.yanguas at gmail.com> 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
>> _______________________________________________
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>> Ifeffit at 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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