CINEMAS: Comprehensively INtegrated Environment for advanced MAterials Simulations

Abstract

Incessantly increasing capabilities of Density Functional Theory(DFT) to interpret and predict materials properties have established it as an important method in the domain of materials simulations. This naturally attracts several users beyond conventional computational theorists. In this work, we introduce Comprehensively INtregrated Environment for advanced MAterials Simulations (CINEMAS) [ www.ikst.res.in/cinemas]. CINEMAS is a completely graphical user interface(GUI) based simulation platform to facilitate DFT calculations and more, for both non-expert and expert users. At the same time, different types of GUI enabled automation provides a platform to execute a large number of data-driven computations. The main workhorse of CINEMAS is ‘workflows’ which is a graphical representation of a single or a sequence of dependent and independent calculations. These workflows lead to complete preparation and execution of simulations from the beginning to end, providing handles for multiple analysis, and finally, prepare graphics meeting publication standards. External Python-based packages can be used with these workflows in CINEMAS. This workflow representation can trace back the calculations along a sequence, gives an overview of the whole project from a single point, and makes data sharing among collaborators very easy. We discuss the concept and features of CINEMAS, and how several tools required at different stages of a calculation are seamlessly integrated through its rich and easy GUI. We discuss how CINEMAS is self-sufficient to carry out calculations using a DFT code and more without requiring any other software application to prepare, execute, and analyze the simulations.