An object oriented Python interface for atomistic simulations
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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)
创建时间：
2019-11-11
