An object oriented Python interface for atomistic simulations
Description
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)