[Ifeffit] Some questions regarding running Larch code in Python

Hanyu Zhang hxz269 at case.edu
Tue Jan 9 06:32:54 CST 2018


Thanks Matt!

I'll go play with more. I think this is the missing link that I needed.

----------
Hanyu (Alice) Zhang
CWRU Class of 2018 | Engineering Physics major
BS/MS program | Materials science
*Minors:* Mathematics | Materials science
*Honors societies:* National Society of Collegiate Scholars | Tau Beta Pi | Pi
Mu Epsilon
*Active Clubs:* Case Origami Circle | Case Rocket Team | CWRUbotix | Case
Physics and Astronomy club | Math club

On Tue, Jan 9, 2018 at 1:26 PM, Matt Newville <newville at cars.uchicago.edu>
wrote:

> Hi Hanyu,
>
> Sorry for the confusion.   The 'Co.inp' file you attached is actually an
> Atoms.inp file, not a Feff6 or Feff8 input file.
>
> If you run that file through WebAtoms,    http://cars9.uchicago.edu/
> webatoms?url=http://cars9.uchicago.edu/atomsdb/Co.inp
> you'll get a Feff6l input file -- running this with
>
>   larch> feff6l('feff_Co.inp')
>
> will generate `feffNNNN.dat` files that you can use to define Feff Paths,
> as the examples show...
>
> To run Feff8l, you'll have to generate a Feff8 file from WebAtoms (see
> attached for your Co.inp)
>
> To use that to create feffNNNN.dat files, use
>
>   larch> feff8l('feff8_Co.inp')
>
> or, using feffrunner for Feff8 inputs and from python, use:
>
> import larch
>
> from pylab import loadtxt
> from larch import Group
> from larch import Interpreter
> from larch_plugins.xafs import autobk
> from larch_plugins.xafs import feffrunner
> from larch_plugins.xafs import feffdat
>
> session = Interpreter()
> feff = feffrunner.feffrunner('feff8_Co.inp',_larch=session)
>
> # run Fef8:
> feff.run()
>
> # OR  explicitly run all Feff8 modules in order
> feff.run(exe='rdinp')
> feff.run(exe='pot')
> feff.run(exe='xsph')
> feff.run(exe='pathfinder')
> feff.run(exe='genfmt')
> feff.run(exe='ff2x')
>
> # create a Path from a feffNNNN.dat file:
>
> testPath = feffdat.FeffPathGroup(filename='feff0001.dat', _larch=session)
> feffdat._path2chi(testPath,_larch = session)
>
> print(testPath)
> print(dir(testPath))
> ####
>
> Hope that helps....
>
> --Matt
>
>
>
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