QEpy - Quantum ESPRESSO in Python

QEpy turns Quantum ESPRESSO (QE) into a Python DFT engine for nonstandard workflows. QEpy allows the user to include external potentials, use custom xc functionals, and much much more.

Contributors and funding

• Main author: Xuecheng Shao (former PRG member, now at Jilin University)

• Aniket Mandal (Rutgers), Oliviero Andreussi (Boise State), Davide Ceresoli (CNR, Italy), Andrew Baczewski (Sandia), Quinn Campbell (Sandia), Michele Pavanello (Rutgers).

• The Quantum MultiScale collaboration.

Thanks to ...

• The Quantum ESPRESSO developers for the QE codebase

• NSF for funding the Quantum MultiScale collaboration

What's in this code?

Minor modifications to QE routines (e.g., electrons.f90) and a compilation with Python wrappers. QEpy is kept up to date with the latest QE stable release.

If you like QEpy then ...

...you likely also would like to play around with DFTpy

Contents

• Contact
  • QEpy Developers
  • GitHub
  • References
• Installation
  • Requirements
  • Installation
  • Tips
• Tutorials
  • Commands
  • Jupyter notebooks
• Modules
  • The Driver object
  • The QEpyCalculator object
  • The QEInput object
• Frequently Asked Questions
  • Installation
  • Running
  • Bugs
  • Abandon