A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
An object oriented Python interface for atomistic simulations
Tekijät: T Hynninen, L Himanen, V Parkkinen, T Musso, J Corander, A S Foster
Kustantaja: Elsevier
Julkaisuvuosi: 2016
Journal: Computer Physics Communications
Lehden akronyymi: Comp. Phys. Comm.
Artikkelin numero: 230
Vuosikerta: 198
Aloitussivu: 230
Lopetussivu: 237
Sivujen määrä: 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.
Ladattava julkaisu This is an electronic reprint of the original article. |