An object oriented Python interface for atomistic simulations




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

PublisherElsevier

2016

Computer Physics Communications

Comp. Phys. Comm.

230

198

230

237

8

0010-4655

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



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. 



Last updated on 2024-26-11 at 19:58