Contact

QEpy Developers

Feel free to contact the developers:

• Xuecheng Shao

• Michele Pavanello

• Aniket Mandal

GitHub

Feel free to create new issues, merge requests or fork your own QEpy on our GitHub page: https://github.com/Quantum-MultiScale/QEpy

Make sure to let us know about your developments!

References

QEpy

@misc{QEpy,
  author   = {Xuecheng Shao and Aniket Mandal and Oliviero Andreussi and Davide Ceresoli and Matthew Truscott
	and Andrew Baczewski and Quinn Campbell and Michele Pavanello},
  title    = {{QEpy: Quantum ESPRESSO in Python}},
  note     = {{https://github.com/Quantum-MultiScale/QEpy}},
  url      = {https://github.com/Quantum-MultiScale/QEpy},
  year     = {2025}

Quantum ESPRESSO

@article{QE-2017,
  author   = {P Giannozzi and O Andreussi and T Brumme and O Bunau and M Buongiorno Nardelli
	and M Calandra and R Car and C Cavazzoni and D Ceresoli and M Cococcioni and N Colonna
	and I Carnimeo and A Dal Corso and S de Gironcoli and P Delugas and R A DiStasio Jr and A Ferretti
	and A Floris and G Fratesi and G Fugallo and R Gebauer and U Gerstmann and F Giustino and T Gorni
	and J Jia and M Kawamura and H-Y Ko and A Kokalj and E Küçükbenli and M Lazzeri and M Marsili
	and N Marzari and F Mauri and N L Nguyen and H-V Nguyen and A Otero-de-la-Roza and L Paulatto
	and S Poncé and D Rocca and R Sabatini and B Santra and M Schlipf and A P Seitsonen
	and A Smogunov and I Timrov and T Thonhauser and P Umari and N Vast and X Wu and S Baroni},
  title    = {Advanced capabilities for materials modelling with QUANTUM ESPRESSO},
  journal  = {Journal of Physics: Condensed Matter},
  volume   = {29},
  number   = {46},
  pages    = {465901},
  url      = {http://stacks.iop.org/0953-8984/29/i=46/a=465901},
  year     = {2017},

f90wrap

@article{Kermode2020-f90wrap,
  title    = {f90wrap: an automated tool for constructing deep Python interfaces to modern Fortran codes},
  author   = {Kermode, James R},
  journal  = {J. Phys. Condens. Matter},
  month    = {mar},
  year     = {2020},
  keywords = {Fortran; Interfacing; Interoperability; Python; Wrapping codes; f2py},
  language = {en},
  issn     = {0953-8984, 1361-648X},
  pmid     = {32209737},
  doi      = {10.1088/1361-648X/ab82d2}
}