Comprehensively Integrated Environment for Advanced Materials Simulations (CINEMAS)

Comprehensively Integrated Environment for Advanced Materials Simulation(CINEMAS) is a multitasking simulation platform facilitating Density Functional Theory(DFT) calculations and much more.

CINEMAS provides inbuilt modules for job-management, an atomic structure visualizer-modifier, a 2D numeric graph plotter and also a drawing tool to prepare publication quality figures. CINEMAS has a user-friendly front-end to prepare a calculation from scratch to end. This involves pre-processing(preparing inputs), execution on a remote server, downloading the output data from remote HPC server. CINEMAS represents all the calculations graphically in the form of workflows. These workflows can have inter-dependencies within each other. These workflows serve as a junction point to perform several actions to fulfill a calculation, e.g. calling atomic visualizer to verify or modify structure or calling numeric plotter to make 2D graphs of output data. The workflows also provide a handle to remote server management from the same area. CINEMAS also supports an "importer" tool to import data from an external database like materials-project. In the upcoming versions, CINEMAS can export graphics from atomic visualizer as well as from numeric graph plotter to drawing application and prepare and export publication quality figures.

Workflows, structural/volumetric visualizations, 2D numeric plots, figure drawings and Python programs all can be saved as a CINEMAS project. Thus providing a concise handle over an entire project.

The current version of CINEMAS supports VASP, however, in future it will support major DFT codes.

Usage of CINEMAS can be cited as the following:

Kapil Gupta, Satadeep Bhattacharjee, and Seung-Cheol Lee,

CINEMAS: Comprehensively INtegrated Environment for advanced MAterials Simulations, Computational Materials Science 188,110238 (2021).

Salient features of CINEMAS at a glance:

  • CASCADE: workflow representation of calculations. Hierarchical representation of interdependent calculations(work-flows).
  • CINEMAS-view: Inbuilt atomic visualizer with structure manager. Create slabs, surfaces, reorient unit cell, twin boundaries etc.
  • CINEMAS-plot: inbuilt 2D graph plotter with full functionalities, connected to each workflow: directly reads files and provides a plot. No external post-processing required.
  • CINEMAS-draw: an inbuilt drawing tool within CINEMAS, graphics from CINEMAS-view, and CINEMAS-plot can directly be exported to CINEMAS-draw, and further drawings can be made and figure of publication-standards can be exported into several vector/raster image formats. 
  • Automatic Modules: Calculations can be prepared and executed in automated manner, just by browsing a structure file(CIF/POSCAR/.vasp/.in/.xsf), with minimal user-intervention. 
    • Available automatic modules in current version:
      • Band-structure
      • Density of state
      • Phonopy: automatic preparation of VASP calculation, and GUI assisted easy post-processing using Phonopy code by A. Togo.
  • Python editor: An in-built python editor to execute python programs over workflows through easy GUI.
    • With a single click execution of program and loading of any ouptput file(s) can be performed.
    • If output files are generated, can be visualized/viewed in CINEMAS itself. Images jpg/png can be viewed in CINEMAS-draw. CSV(plain or nested) files can be viewed in CINEMAS-plot tables.  DFT structural or volumetric data files can directly be viewed in CINEMAS-view.
  • Available support of remote server management directly from the workflows: to execute, kill and view the queue of jobs from a remote server.
  • To and from File transfer (upload/download) between the local machine and a remote server, directly from workflows through CINEMAS.
  • Several filters available to select files to be downloaded and post-process within CINEMAS.
IKST Introduction