vasptools : a package for vasp post treatments

Since may 2014, I did not continue the development of vasptools. I strongly recommend you tu use pymatgen instead.

vasptools is a package wrote in python in order to do pre or post treatments of a VASP calculations. This package contains :

  • python modules : vasptools, crystal, myxml, adsorption
  • several script using vasptools module

Scripts and functions read the data into the vasprun.xml file because it contains both input parameters and the results of a calculations. The main features are :

  • extract or plot density of state
  • extract or plot bands
  • get structural data
  • control convergence
  • a tools to put a molecule at a given position on a slab
  • some simple operation on CHGCAR file (split, sum)

You can find the whole documentation here : vasptools documentation.

vasptools.tar.gz (version 58 : 20/03/2013)

If you want to contribute, please contact me.

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