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An object oriented Python interface for atomistic simulations




TekijätT Hynninen, L Himanen, V Parkkinen, T Musso, J Corander, A S Foster

KustantajaElsevier

Julkaisuvuosi2016

JournalComputer Physics Communications

Lehden akronyymiComp. Phys. Comm.

Artikkelin numero230

Vuosikerta198

Aloitussivu230

Lopetussivu237

Sivujen määrä8

ISSN0010-4655

DOIhttps://doi.org/10.1016/j.cpc.2015.09.010


Tiivistelmä

Programmable simulation environments allow one to monitor and control calculations efficiently and automatically before, during, and after runtime. Environments directly accessible in a programming environment can be interfaced with powerful external analysis tools and extensions to enhance the functionality of the core program, and by incorporating a flexible object based structure, the environments make building and analysing computational setups intuitive. In this work, we present a classical atomistic force field with an interface written in Python language. The program is an extension for an existing object based atomistic simulation environment. 



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