Regensburg 2019 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 12: Poster session I
MM 12.20: Poster
Montag, 1. April 2019, 19:15–20:45, Poster C
pyiron - an integrated development environment (IDE) for computational material science — •Jan Janssen1, Sudarsan Surendralal1, Osamu Waseda1, Liam Huber1, Yury Lysogorskiy2, and Joerg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany — 2Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Bochum, Germany
The past years witnessed tremendous progress in computational materials science both with respect to predictive power and scalability (e.g. high-throughput computations). These advances are not only related to the large gain in computer power but often to the development of advanced and computationally highly efficient algorithms and methods. A challenge in this respect is that the resulting simulation protocols are getting ever more complex: They often require the combination of high performance codes implemented in low-level programming languages with incompatible input/output formats, the implementation of flexible interfaces to dynamically adjust the order of the tasks in the simulation protocol, and the distribution of tasks on highly heterogeneous computing platforms. To foster the development of these novel techniques and their dissemination and use in our department we started several years ago with the development of the pyiron integrated development environment (http://pyiron.org). This framework allows to automatise routine tasks, to automatically store input/output data of all the individual jobs in a generic format together with the simulation protocols and the parent-child relationship of the tasks.