Team

pyiron was initially developed in the Computational Materials Design department of Joerg Neugebauer at the Max Planck Insitut für Eisenforschung/ Max Planck Insitute for iron research (MPIE) as a framework for ab initio thermo dynamics. In collaboration with the Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) the framework was recently extended for high throughput applications resulting in the opensource release of the pyiron.

Core Developer (alphabetical)

Application Developer (alphabetical)

  • Ahmed Aslam (MPIE) - Parameterisation of interatomic potentials - since 2018.
  • Uday Gajera (MPIE) - Automated analysis of existing DFT data sets - since 2017.
  • Markus Tautschnig (MPIE) – Structure Optimisation with VASP – since 2018.
  • Osamu Waseda (MPIE) – Run-time coupling of simulation codes – since 2017.
  • Lifang Zhu (MPIE) - Efficient approach to compute melting properties fully from ab initio - since 2017.

Steering Committee (Head: Joerg Neugebauer)

Alumni (chronological)

  • Ugur Aydin (MPIE) – Developer of pyCMW – the pyiron predecessor – 2011-2015.
  • Ankit Gupta (MPIE) – Kinetic Monte Carlo implementation – 2014-2015.
  • Murat Celik (MPIE) – Sqlalchemy based database adapter – 2016-2017.
  • Navid Shayanfar (MPIE) - Parser for the in-house DFT code S/PHI/nX - 2017.
  • Martin Boeckmann (MPIE) – Metropolis Monte Carlo implementation – 2017-2018.
  • Murali Uddagiri (MPIE) - Generation of special quasirandom structures - 2017-2018.

External collaborators