[Debichem-devel] Bug#862947: ITP: vasptools -- python module and tools for postprocessing VASP quantum computations

[Drew Parsons]

Package: wnpp
Severity: wishlist
Owner: Drew Parsons <dparsons at debian.org>

* Package name    : vasptools
  Version         : 20142003
  Upstream Author : Germain Vallverdu <germain.vallverdu at univ-pau.fr>
* URL             : http://gvallver.perso.univ-pau.fr/vasptools/
* License         : GPL
  Programming Lang: Python
  Description     : python module and tools for postprocessing VASP quantum calculations

vasptools is a python module which define the class VaspRun and
provide a set of functions in order to do simple post treatments on
VASP quantum chemical calculations. The main features are the following:

 - extract or plot density of state
 - extract or plot bands
 - get structural data
 - control convergence
 - simple operations on CHGCAR file (split, sum)

vasptools contains the following submodules :

 - vasptools.vasprun : contains the VaspRun class which is the core part of the module.
 - vasptools.dos : density of states output functions
 - vasptools.bands : energy bands output functions
 - vasptools.utils : operations on CHGCAR file
 - vasptools.atom : an atom class

This package also includes the independent crystal module and myxml
module, used by vasptools. crystal module provides the Crystal class
with which you can easily manipulate a crystal (lattice parameters,
coordinates conversion, etc). myxml module is used in order to read the
file vasprun.xml.

This package will be team-maintained under debichem.