QEpy - Quantum ESPRESSO in Python

QEpy turns Quantum ESPRESSO (QE) into a Python DFT engine for nonstandard workflows.

Contributors and funding

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.