Comprehensively Integrated Environment for Advanced Materials Simulations (CINEMAS)

Comprehensively Integrated Environment for Advanced Materials Simulation(CINEMAS) is a multitasking simulation platform felicitating 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.

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

In the upcoming versions, CINEMAS will also extend support to export graphics from atomic visualizer as well as from numeric graph plotter and prepare publication quality figures.

In the long-term, CINEMAS will extend support to store and manage all the output data in the form of a database. CINEMAS will also support an "importer" tool to import data from available external databases.

Salient features of CINEMAS at a glance:

  • workflow representation of calculations.
  • Hierarchical representation of interdependent calculations(work-flows).
  • Inbuilt atomic visualizer with structure manager. Create slabs, surfaces, reorient unit cell, twin boundaries etc.
  • 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 download.
  • inbuilt 2D graph plotter with full functionalities, connected to each workflow: directly reads files and provides a plot. No external post-processing required.
  • An upcoming feature of storing and querying data from the database.
  • An upcoming feature of preparing of figures of publication standards, in an inbuilt drawing tool within CINEMAS.