Contact

QEpy Developers

Feel free to contact the developers:

• Xuecheng Shao

• Michele Pavanello

On-line

To find out more about the Pavanello Research Group. Or simply send us an email.

GitLab

Feel free to create new issues, merge requests or fork your own QEpy on our gitlab page: https://gitlab.com/shaoxc/qepy

Make sure to let us know about your developments!

References

QEpy

@misc{qepy,
  author   = {Xuecheng Shao 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://gitlab.com/shaoxc/qepy}},
  url      = {https://gitlab.com/shaoxc/qepy}
}

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}
}