[Ifeffit-devel] Local FEFF templates for Atoms
mauro.rovezzi at esrf.fr
Wed Nov 4 08:42:35 CST 2009
On Wed, 4 Nov 2009 08:31:20 -0500
"Ravel, Bruce" <bravel at bnl.gov> wrote:
> 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
Great! It is exactly what I was searching for.
> 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.
Thanks, this would be nice but please do not "code on demand", feel
free to follow your own roadmap for Demeter.
In the present case I was doing something similar to "frobnicate" to
execute many FEFF8 calculations on relaxed structures.
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