pyprocar
A Python library for electronic structure pre/post-processing.
A Python library for electronic structure pre/post-processing.
To install this package, run one of the following:
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.
Summary
A Python library for electronic structure pre/post-processing.
Last Updated
Jun 20, 2025 at 23:24
License
GPL-3.0-only
Total Downloads
109.4K
Supported Platforms
Unsupported Platforms
GitHub Repository
https://github.com/romerogroup/pyprocarDocumentation
https://romerogroup.github.io/pyprocar/