A1 Refereed original research article in a scientific journal
An object oriented Python interface for atomistic simulations
Authors: T Hynninen, L Himanen, V Parkkinen, T Musso, J Corander, A S Foster
Publisher: Elsevier
Publication year: 2016
Journal: Computer Physics Communications
Journal acronym: Comp. Phys. Comm.
Article number: 230
Volume: 198
First page : 230
Last page: 237
Number of pages: 8
ISSN: 0010-4655
DOI: https://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.
Downloadable publication This is an electronic reprint of the original article. |