An object oriented Python interface for atomistic simulations

Abstract

<p> <span style="font-size: 10pt; font-family: NimbusRomNo9L;">Programmable simulation environments allow one to monitor and control calculations e</span><span style="font-size: 10pt; font-family: rtxr;">ffi</span><span style="font-size: 10pt; font-family: NimbusRomNo9L;">ciently 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.&nbsp;</span></p>