A1 Refereed original research article in a scientific journal

An object oriented Python interface for atomistic simulations




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

PublisherElsevier

Publication year2016

JournalComputer Physics Communications

Journal acronymComp. Phys. Comm.

Article number230

Volume198

First page 230

Last page237

Number of pages8

ISSN0010-4655

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


Abstract

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.
This reprint may differ from the original in pagination and typographic detail. Please cite the original version.





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