[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
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