QEpy - Quantum ESPRESSO in Python¶
QEpy turns Quantum ESPRESSO (QE) into a Python DFT engine for nonstandard workflows.
Contributors and funding¶
Main author: Xuecheng Shao (Rutgers)
Oliviero Andreussi (UNT), Davide Ceresoli (CNR, Italy), Matthew Truscott (UNT), Andrew Baczewski (Sandia), Quinn Campbell (Sandia), Michele Pavanello (Rutgers).
Thanks to ...¶
The Quantum ESPRESSO developers for the QE codebase
NSF for funding the Quantum-Multiscale collaboration
What's in this code?¶
Small modifications to QE routines and a quick compilation with Python wrappers. QEpy is based on QE-6.5 and is kept up to date with the latest QE stable release.