Gygi Research Group

ESlab software

QBox

Qbox is a C++/MPI First-Principles Molecular Dynamics code. For further details, see the Qbox home page.

XML Schemas

XML Schemas for first-principles simulation are developed to facilitate data sharing and code interoperability. Examples of schemas are available at http://www.quantum-simulation.org

ESTEST

ESTEST is a framework developed to facilitate verification and validation of electronic structure programs.

upf2qso: Pseudopotential conversion program

upf2qso is a conversion program that translates norm-conserving pseudopotentials written in the UPF format (defined at http://www.quantum-espresso.org) into the http://www.quantum-simulation.org (QSO) format.
Download upf2qso.tgz (v1.4, updated 2014-02-24).

qso2upf: Pseudopotential conversion program

qso2upf is a conversion program that translates norm-conserving pseudopotentials written in the http://www.quantum-simulation.org (QSO) format into the UPF format (defined at http://www.quantum-espresso.org)
Download qso2upf.tgz (v1.2, updated 2009-09-02).