swh:1:snp:90f33ab28129600cca4e0734c4e1d3388d6c1d2d
Tip revision: ef80ae628ed649f6455fc3c00215a8bcd5dbb400 authored by Uthpala Herath on 18 May 2018, 00:04:21 UTC
Added k path generator
Added k path generator
Tip revision: ef80ae6
README.md
PyProcar
===========
PyProcar provides a set of scripts that manage the PROCAR file obtained from Vasp and Abinit. Basically, the PROCAR
file is a projection of the Kohn-Sham states over atomic orbitals. That projection is performed to every K
point in the considered mesh, every energy band and every atom. Here you will find scripts that help
you in digging the information from it and plot it in a nice and friendly process.
Usage
-----
Typical use is as follows
#!/usr/bin/env python
import pyprocar
pyprocar.bandsplot('PROCAR',outcar='OUTCAR',mode='parametric')
Refer to the documentation for further details.
Contributors
------------
Francisco Munoz <br />
Aldo Romero <br />
Sobhit Singh <br />
Uthpala Herath <br />
Pedram Tavadze <br />
Eric Bousquet <br />
Xu He
Changes
-------
v0.1.0, June 10, 2013 -- Initial release.
v2.0 Mar 21,2018 -- Created PyProcar package version with added support to Abinit.
v2.1 Apr 03,2018 -- Fixed issue with input arguments when using OUTCAR as an input
v2.2 May 14,2018 -- Updated documentation.
v2.3 May 17,2018 -- Added k path generator.
Installation
------------
pip install pyprocar