An object oriented Python interface for atomistic simulations
: T Hynninen, L Himanen, V Parkkinen, T Musso, J Corander, A S Foster
Publisher: Elsevier
: 2016
: Computer Physics Communications
: Comp. Phys. Comm.
: 230
: 198
: 230
: 237
: 8
: 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.