Welcome to vasptools’ documentation!


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 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)

The basic idea is to use the vasprun.xml file which is fully consistent because it contains both the results and the parameters of the calculations.

vasptools contains the following submodules :

In this documentation you will also find the documentations of crystal module and myxml module which are independent modules used by vasptools. crystal module provides the Crystal class with which you can easily manipulate a crystal (lattice parameters, coordinates conversion ...). myxml module is used in order to read the file vasprun.xml. Both modules are provided with vasptools.

You will also find below a set of scripts or short programs which use the vasptools module.

Licence and contact

All this source codes are under the GNU General Public License. I use it daily but I do not give any guaranties about stability and reliability of the code and the results.

If you want to contribute, report a bog, or make a comments, contact Germain Vallverdu at germain dot vallverdu at univ-pau.fr.

Indices and tables

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