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@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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