Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 47: Poster Session II
MM 47.18: Poster
Mittwoch, 14. März 2018, 18:30–19:45, Poster C
pyiron - an integrated framework for developing, running, and analyzing complex simulation protocols in computational materials science — •Jan Janssen1, Sudarsan Surendralal1, Yury Lysogorskiy2, Tilmann Hickel1, Ralf Drautz2, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany — 2Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, Germany
Over the past years progress in computational materials science both with respect to predictive power and scalability (e.g. high-throughput computations) has been tremendous. 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 adjust the order of the steps in the simulation protocol dynamically 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 a framework that allows to automatize routine tasks, automatically stores all input/output data of the large number of individual jobs in a generic format together with the simulation protocols and the parent-child relationship of the tasks.