MateriApps
A Portal Site of Materials Science Simulation

now 326 Apps

Inquiry / Application Request
Detailed search

PyProcar

  • Openness:3 ★★★
  • Document quality:2 ★★☆

A python library for pre- and post-processing of first-principles electronic structure calculations. As a pre-processing tool, it can automatically generate k-point pathways for first-principles calculations of band structures based on the crystal symmetry. It can also post-process first-principles calculation results to generate band structure and density of states plots with atomic species and orbital contributions, or visualize spin textures and Fermi surfaces. It also provides a functionality for band unfolding.

Information
Last Update:2022/11/21

Official site

https://github.com/romerogroup/pyprocar

License

GNU GPL v3.

Core Developers
  • Francisco Munoz
  • Aldo Romero
  • Uthpala Herath
  • Pedram Tavadze
  • Sobhit Singh
  • Eric Bousquet
  • Xu He
  • Reese Boucher
  • Logan Lang
Related App
Related keywords
Document

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.
TOP