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:
For versions 6.1.0 and above, the documentation is found here: https://romerogroup.github.io/pyprocar/
The prior documentation is found here: https://romerogroup.github.io/pyprocar5.6.6/
Francisco Muñoz
Aldo Romero
Sobhit Singh
Uthpala Herath
Pedram Tavadze
Eric Bousquet
Xu He
Reese Boucher
Logan Lang
Freddy Farah
If you have used PyProcar in your work, please cite:
Thank you.
BibTex:
@article{HERATH2020107080,
title = "PyProcar: A Python library for electronic structure pre/post-processing",
journal = "Computer Physics Communications",
volume = "251",
pages = "107080",
year = "2020",
issn = "0010-4655",
doi = "https://doi.org/10.1016/j.cpc.2019.107080",
url = "http://www.sciencedirect.com/science/article/pii/S0010465519303935",
author = "Uthpala Herath and Pedram Tavadze and Xu He and Eric Bousquet and Sobhit Singh and Francisco Muñoz and Aldo H. Romero",
keywords = "DFT, Bandstructure, Electronic properties, Fermi-surface, Spin texture, Python, Condensed matter",
}
@article{LANG2024109063,
title = {Expanding PyProcar for new features, maintainability, and reliability},
journal = {Computer Physics Communications},
volume = {297},
pages = {109063},
year = {2024},
issn = {0010-4655},
doi = {https://doi.org/10.1016/j.cpc.2023.109063},
url = {https://www.sciencedirect.com/science/article/pii/S0010465523004083},
author = {Logan Lang and Pedram Tavadze and Andres Tellez and Eric Bousquet and He Xu and Francisco Muñoz and Nicolas Vasquez and Uthpala Herath and Aldo H. Romero},
keywords = {Electronic structure, DFT, Post-processing},
}
Please post your questions on our forum.
https://groups.google.com/d/forum/pyprocar
matplotlib
numpy
scipy
seekpath
ase
scikit-image
pychemia
pyvista
with pip:
pip install pyprocar
with conda:
conda install -c conda-forge pyprocar
Typical use is as follows
import pyprocar
pyprocar.bandsplot(code='vasp',mode='plain', dirname='bands')
Previously, bandsplot would accept the OUTCAR and PROCAR file paths as inputs, in v6.0.0 we moved to specifying the directory where the bands calculation took place.
Refer to the documentation for further details.
Stand-alone mode:
procar.py -h
will bring a help menu.
For the old changelog, see CHANGELOG.md