Team¶

pyiron was initially developed in the Computational Materials Design department of Joerg Neugebauer at the Max Planck Institut für Eisenforschung/ Max Planck Institute 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)¶

Liam Huber (MPIE) - Leading the implementation of flexible simulation protocols - since 2019.
Jan Janssen (MPIE) – Leading the pyiron development – since 2015.
Sudarsan Surendralal (MPIE) – Leading the electronic structure code development – since 2015.
Osamu Waseda (MPIE) – Leading the run-time coupling of simulation codes – since 2017.

Ahmed Aslam (MPIE) - Parameterisation of interatomic potentials - since 2018.
Uday Gajera (MPIE) - Automated analysis of existing DFT data sets - since 2017.
Yury Lysogorski (ICAMS) – High throughput evaluation of interatomic potentials – since 2017.
Lifang Zhu (MPIE) - Efficient approach to compute melting properties fully from ab initio - since 2017.

Joerg Neugebauer (MPIE) – Founding and lead developer - since 2010
Mira Todorova (MPIE), Christoph Freysoldt (MPIE) – Electronic structure features
Tilmann Hickel (MPIE), Blazej Grabowski (MPIE) – Thermodynamic projects - Thermodynamic concepts
Ralf Drautz (ICAMS), Thomas Hammerschmidt (ICAMS) – High-throughput activities

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.
Markus Tautschnig (MPIE) – Structure Optimisation with VASP – 2018-2019.

Max Planck Computing & Data facility (MPCDF) - The MPCDF provides high-level support for the development, optimization, analysis and visualization of high-performance-computing applications.