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 <newvi...@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 > > > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > >
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