[Ifeffit-devel] Local FEFF templates for Atoms
bravel at bnl.gov
Wed Nov 4 07:31:20 CST 2009
Any file that you put in $HOME/.horae/atp with a ".atp" extension will show in Artemis in the list for the atoms->template preference and among the choices in Theory->Write special output. You can also use it as the argument of the -t flag in the command line atoms.
As for Demeter, I haven't yet gotten around to making it easy to restructure Atoms output. Now that I know you are interested, I'll move it up the priority list.
Bruce Ravel ----------------------------------- bravel at bnl.gov
National Institute of Standards and Technology
Synchrotron Methods Group at Brookhaven National Laboratory
Upton NY, 11973
My homepage: http://cars9.uchicago.edu/~ravel
EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
From: ifeffit-devel-bounces at millenia.cars.aps.anl.gov on behalf of Mauro Rovezzi
Sent: Wed 11/4/2009 7:05 AM
To: development for Ifeffit and related programs
Subject: [Ifeffit-devel] Local FEFF templates for Atoms
I have a stupid question about Atom Template Files (atp) usage by
command line "atoms": how to use "local" template files instead of
First of all, let me explain my situation (maybe I'm missing some
points): I want to use a custom template for atoms, myfeffx.atp, and
at the moment the '-t myfeffx.atp' option works only if this file is
while does not work if I put it elsewhere and specify the full path
This is annoying if I want to manage my templates in a script, so do
you have an idea for a more elegant solution?
PS: It seems to me that this problem would be the same in Demeter
since the Write() method do not permit to specify a custom FEFF
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