PyProcar
PyProcar is a robust, open-source Python library used for pre- and post-processing of the electronic structure data coming from DFT calculations. PyProcar provides a set of functions that manage data obtained from the PROCAR format. Basically, the PROCAR format 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. PyProcar is capable of performing a multitude of tasks including plotting plain and spin/atom/orbital projected band structures and Fermi surfaces- both in 2D and 3D, Fermi velocity plots, unfolding bands of a super cell, comparing band structures from multiple DFT calculations, plotting partial density of states and generating a k-path for a given crystal structure.
Currently supports:
- VASP
- Elk
- Quantum Espresso
- Abinit
- Lobster
Developers
Francisco Muñoz
Aldo Romero
Sobhit Singh
Uthpala Herath
Pedram Tavadze
Eric Bousquet
Xu He
Reese Boucher
Logan Lang
Freddy Farah
Dependencies
matplotlib
numpy
scipy
seekpath
ase
scikit-image
pychemia
pyvista
Installation
with pip:
pip install pyprocar
with conda:
conda install -c conda-forge pyprocar
Usage
Typical use is as follows
import pyprocar
pyprocar.bandsplot('PROCAR',outcar='OUTCAR',mode='plain',code='vasp')
Refer to the documentation for further details.
Stand-alone mode:
procar.py -h
will bring a help menu.
