An object oriented Python interface for atomistic simulations

Published: 1 January 2016| Version 1 | DOI: 10.17632/6jz3575gwc.1
T. Hynninen, L. Himanen, V. Parkkinen, T. Musso, J. Corander, A.S. Foster


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 classi... Title of program: Pysic Catalogue Id: AEYE_v1_0 Nature of problem Automated simulation control, interaction tuning and an intuitive interface for running atomistic simulations. Versions of this program held in the CPC repository in Mendeley Data AEYE_v1_0; Pysic; 10.1016/j.cpc.2015.09.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics, Computational Method