[DFTB-Plus-User] xyz2gen and other scripts

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Sun Oct 11 18:07:28 CEST 2009

Dear Anne-Marie,

> do there any scripts exist like
> xyz2gen
> gen2xyz
> ... and others?
> And where can I download them?

 Welcome in the DFTB-world! Usually people write those things
themselves. But you're right, we should distribute those things with
DFTB+, and probably in the next release we'll include some of them.
Attached, you find an archive containing the gen2xyz and an xyz2gen
Python scripts. In order to run them, you have to put geometry.py in the
same directory, where those scripts are. Additionally you have to have
Python on your system and also the old Numerical Python extension for
Python (make sure you install the old one providing the module Numeric,
and not the new one, providing the module NumPy).

  I hope this helps, if you run the scripts without any parameter, you
should have a short help message explaining the usage.

  Best regards


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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