[Pw_forum] pbcpy - a Python alternative to pp.x plot
Alessandro Genova
ales.genova at rutgers.edu
Wed Dec 6 19:21:09 CET 2017
Dear QE users and developers,
I would like to introduce a small python utility that could be of interest
to some of you.
To simplify some of my tasks, I have created pbcpy, a small python package
to deal with periodic systems and grids.
Among other things, pbcpy can:
- read Quantum Espresso .pp files and return a convenient python object.
- this object can be easily manipulated in python scripts or interactive
environments such as Jupyter Notebook
- interpolate between grids with arbitrary number of points in any direction
- get arbitrary 1D/2D/3D cuts of the grid along any direction and any
origin (taking pbc into account).
- write any of such quantities into a .xsf file
- a lot more, which is not of immediate interest to QE users
You can grab the source code and read the documentation on GitHub at
https://github.com/alesgenova/pbcpy
An older version can also be easily installed through pip.
Hope it helps some of you.
Best,
Alessandro
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171206/3103e582/attachment.html>
More information about the users
mailing list