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, opensource Python library used for pre and postprocessing 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 KohnSham states over atomic orbitals. That projection is performed to every kpoint 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 kpath 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; scikitimage; 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 07826284 Lang, Logan; Tavadze, Pedram; Tellez, Andres; Bousquet, Eric; Xu, He; Muñoz, Francisco; Vasquez, Nicolas; Herath, Uthpala; Romero, Aldo H. 
2024

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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 (68XX) 
1  Statistical mechanics, structure of matter (82XX) 