[Ifeffit] Scripting - Python

[Andrew Korinda]

Thanks for the help. Sorry it took so long to report back but I can only do
must of my work on this on weekends. The corrected code worked great and I'm
moving forward again. No message was given when the code wasn't working.

Andy Korinda

On Nov 1, 2010 1:55 PM, "Matt Newville" <newville at cars.uchicago.edu> wrote:

Hi Andrew,


On Mon, Nov 1, 2010 at 12:01 PM, Andrew Korinda
<a-korinda at northwestern.edu> wrote:
> I'm looking t...
This is almost certainly due to space in the filename, and is really
more of a problem with the fortran than python (or perl for that
matter).  That is, with a space in the file name, you should
explicitly use
   read_data(file=...., group=...)

This should work better::
   import Ifeffit
   iff = Ifeffit.Ifeffit()

   ret = iff.ifeffit("read_data(file=C:\Program
Files\Ifeffit\examples\Ifeffit\data\cu.xmu, group=c)")

If it doesn't, let use know.


> >From this experience I have some questions:
>
> ~First does anyone have some debugging tips for ...
There should have been a printed message that might have altered you
that the file hadn't been read in correctly:
  *** read_data: no file name given!

was that message not given?


> ~Secondly, Does anyone have any example Python scripts for Ifeffit
> that they would like to shar...
I sort of deliberately have left the base Ifeffit python module
bare-bones.  It would certainly be possible to add more functionality
to that, or distribute add-on packages.  It sort of depends what
people would find desirable.

I have many example scripts using Ifeffit + Python, mostly scripts,
not documented, reliable code.  Of course, there is also sixpack.  I
had some older GUIs as well.  Would it be helpful to add some small
examples on a wiki page?


> ~Finally, would I be better off coding in Perl and using Demeter?
That's a difficult question.  The relative merits of Perl v Python are
sort of a topic all on their own.  For what it's worth, I believe
(far) more people have used Python than Perl, but several very notable
Ifeffit programs are written in Perl ;).

--Matt

PS: The next version of Ifeffit will be in python.   Progress is slow,
and when it will start to look like an EXAFS analysis program is a
fair question.  It probably shouldn't sway your decision much.

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