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)¶
- 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.
Application Developer (alphabetical)¶
- 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.
Steering Committee (Head: Joerg Neugebauer)¶
- 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.