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).

• 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?

Small modifications to QE routines and a quick compilation with Python wrappers. QEpy is kept up to date with the latest QE stable release.

• Contact
  • QEpy Developers
  • On-line
  • GitLab
  • References
• Installation
  • Requirements
  • Installation
  • Tips
• Tutorials
  • Jupyter notebooks
• Modules
  • The Driver object
  • The QEpyCalculator object
  • The QEInput object
• Development
  • Documentation
• Frequently Asked Questions
  • Installation
  • Running
  • Bugs
  • Abandon