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

Documentation

https://romerogroup.github.io/pyprocar/

Developers

Francisco Muñoz
Aldo Romero
Sobhit Singh
Uthpala Herath
Pedram Tavadze
Eric Bousquet
Xu He
Reese Boucher
Logan Lang
Freddy Farah

How to cite

If you have used PyProcar in your work, please cite:

Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz, and Aldo H. Romero. "PyProcar: A Python library for electronic structure pre/post-processing". Computer Physics Communications 251 (2020): 107080.

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",
}

Mailing list

Please post your questions on our forum.

https://groups.google.com/d/forum/pyprocar

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.

Changelog

v5.6.4 May 6th, 2021 -- Updates to Fermi surface plotter.
v5.6.3 Mar 5th, 2021 -- QE and elk bug fixes.
v5.6.2 Jan 11th, 2021 -- Updates and bugfixes to fermi surface and dos plotter.
v5.6.1 Dec 7th, 2020 -- Fixed bug in PyProcar.cat() for merging parallel Abinit files for spin polarized calculations. Converted units Ha to eV.
v5.6.0 Nov 30th, 2020 -- Repairs PROCAR file by default. Set flag repair=False to disable.
v5.5.8 Nov 24th, 2020 -- Updates to parametric band structure plotting. Ability to change linewidths with linewidth flag.
v5.4.4 Oct 23rd, 2020 -- Updates to DOS plotting, Fermi3D and bxsf parser and other bugfixes.
v5.5.2 July 27th, 2020 -- Updated spin colinear calculations for Quantum Espresso and Lobster codes.
v5.4.3 July 25th, 2020 -- Bug fixes in stand-alone version and updates to bandgap calculation.
v5.4.0 Jun 17th, 2020 -- Improved 3D Fermi Surface plotter, added support for Quantum Espresso, conda support.
v5.3.3 May 22nd, 2020 -- Added DOS plotting feature.
v5.2.1 May 11th, 2020 -- Bugfixes in pyprocar.cat and improving comparison method.
v5.2.0 Apr 21st, 2020 -- Added spin colinear plotting feature for Elk calculations and a method to plot spin up and spin down plots separately without the need to filter the PROCAR file.
v5.1.9 Apr 14th, 2020 -- Added feature to filter colinear spins in pyprocar.filter().
v5.1.8 Mar 27th, 2020 -- Fix iband reading error due to vasp incorrectly writting iband>999.
v5.1.5 Mar 8th, 2020 -- Fixed summation issues in ElkParser.
v5.1.4 Mar 7th, 2020 -- Added new class for parsing Abinit data.
v5.1.3 Mar 5th, 2020 -- Fixed Abinit PROCAR formatting issues in PyProcar cat function.
v5.1.1 Mar 5th, 2020 -- Removed bandscompare() due to redundancy with exportplt.
v5.1.0 Mar 4th, 2020 -- Elk implementation.
v5.0.1 Mar 2nd, 2020 -- Added orbital header array for newer version of VASP.
v5.0.0 Mar 1st, 2020 -- Added discontinuous band-plotting feature and other improvements.
v4.1.4 Feb 28th, 2020 -- Added option to convert k-points between reduced and cartesian when OUTCAR is supplied.
v4.1.3 Feb 27th, 2020 -- Renormalize alpha values in band unfolder for values > 1.
v4.1.2 Feb 24th, 2020 -- Bug fixes in band unfolder.
v4.1.1 Feb 12th, 2020 -- Added feature to compare two parametric plots with colormaps in bandscompare.
v4.1.0 Jan 10th, 2020 -- Added feature to export plots as matplotlib.pyplot objects for further processing through matplotlib options.
v4.0.4 Dec 6th, 2019 -- Added command-line compatibility to standalone version and better Latex rendering.
v4.0.1 Nov 17th, 2019 -- Added feature to filter k-points.
v4.0.0 Nov 6th, 2019 -- Various bug fixes. Release of standalone version. Updated documentation.
v3.9.2 Oct 4, 2019 -- Fixed bug in 2D Kmesh generator.
v3.9.1 Sep 15, 2019 -- Fixed unfold spin polarized eigenvalue bug and spin up/down band energy error in unfolding.
v3.9.0 Sep 12, 2019 -- Fixed spin polarized band unfolding.
v3.8.9 Sep 9, 2019 -- Added bbox_inches='tight' for savefig.
v3.8.8 Jul 24, 2019 -- Fixed ambiguity in spin flag.
v3.8.7 Jul 21, 2019 -- Fixed bug in K-mesh generator.
v3.8.6 Jun 26, 2019 -- Bug fixes in band unfolding Fermi shift energy and band structure labels for Fermi shifts.
v3.8.5 Jun 13, 2019 -- Bug fixes in Fermi surface plotting.
v3.8.4 Jun 11, 2019 -- Fixed parsing old PROCAR format.
v3.8.3 Jun 05, 2019 -- Updated parsing for PROCAR with phase.
v3.8.2 Jun 05, 2019 -- Updated docs.
v3.8.1 Jun 05, 2019 -- Updated reading from gzip for binary data. Increased parsing speed when phase factors are present.
v3.71 Jun 05, 2019 -- More bug fixes.
v3.7 Jun 04, 2019 -- Bug fixes for Fermi surface.
v3.6 Jun 04, 2019 -- Added 3D Fermi surface utility.
v3.5 May 22, 2019 -- added automatic high symmetry point labeling from KPOINTS file.
v3.4 May 21, 2019 -- Bug fixes for plotting and added capability to plot meta-GGA.
v3.3 Mar 19, 2019 -- Added band unfolder.
v3.2 Nov 26, 2018 -- Moved project to romerogroup.
v3.1 Sep 19, 2018 -- Minor bug fixes.
v3.0 Sep 17, 2018 -- Added method to compare two PROCARs. Moved to Python3.
v2.9 Jul 29,2018 -- Created PyProcar Mailing list.
v2.8 May 23,2018 -- Fixed procar.cat()
v2.7 May 18,2018 -- Fixed out-of-bounds error in k path generator.
v2.6 May 18,2018 -- Fixed more issues with fermi2D
v2.5 May 18.2018 -- Fixed issue with Vector
v2.4 May 18,2018 -- Fixed minor issues with fermi2D and procarsymmetry
v2.3 May 17,2018 -- Added k path generator.
v2.2 May 14,2018 -- Updated documentation.
v2.1 Apr 03,2018 -- Fixed issue with input arguments when using OUTCAR as an input
v2.0 Mar 21,2018 -- Created PyProcar package version with added support to Abinit.
v0.1.0, June 10, 2013 -- Initial release.

GnawX/pyprocar