PyProcar swMATH ID: 37661 Software Authors: Herath, Uthpala; Tavadze, Pedram; He, Xu; Bousquet, Eric; Singh, Sobhit; Muñoz, Francisco; Romero, Aldo H. Description: 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. Homepage: https://romerogroup.github.io/pyprocar/ Source Code: https://github.com/romerogroup/pyprocar Dependencies: Python Related Software: pymatgen; IFermi; XCrySDen; SIESTA; JARVIS; AFLOW; PyVista; AiiDA; C2x; VASPKIT; PyBEST; VTK; DFTB+; Scikit; Quantum Espresso; ABINIT; CASTEP; QuantumATK; scikit-image; MayaVi Cited in: 1 Document Standard Articles 1 Publication describing the Software, including 1 Publication in zbMATH Year Expanding PyProcar for new features, maintainability, and reliability. Zbl 07826284Lang, Logan; Tavadze, Pedram; Tellez, Andres; Bousquet, Eric; Xu, He; Muñoz, Francisco; Vasquez, Nicolas; Herath, Uthpala; Romero, Aldo H. 2024 all top 5 Cited by 8 Authors 1 Bousquet, Eric 1 Herath, Uthpala 1 Lang, Logan 1 Romero, Aldo H. 1 Tavadze, Pedram 1 Tellez, Andres 1 Vasquez, Nicolas 1 Xu, He Cited in 1 Serial 1 Computer Physics Communications Cited in 2 Fields 1 Computer science (68-XX) 1 Statistical mechanics, structure of matter (82-XX) Citations by Year