Contact: QEpy

Developers

Create issues, merge requests, or fork the project:

Let us know about your developments. We welcome contributions and feedback.

Please cite QEpy, Quantum ESPRESSO, and f90wrap as appropriate in publications.

QEpy: X. Shao et al., QEpy: Quantum ESPRESSO in Python. Software available at https://github.com/Quantum-MultiScale/QEpy. See also the 2026 QEpy paper [TDB] for architecture and tutorial examples.
Quantum ESPRESSO: P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009); J. Phys.: Condens. Matter 29, 465901 (2017); J. Chem. Phys. 152, 154105 (2020). quantum-espresso.org
f90wrap: J. R. Kermode et al., Comput. Phys. Commun. 185, 3027 (2014). github.com/jameskermode/f90wrap

QEpy is developed within the Quantum Multiscale (Q-MS) NSF CyberTraining collaboration.