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