Package: wnpp Severity: wishlist Owner: Drew Parsons <dpars...@debian.org>
* Package name : vasptools Version : 20142003 Upstream Author : Germain Vallverdu <germain.vallve...@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.
