SIMUNE is developing an Atomistic Simulations Advanced Platform (ASAP). ASAP is composed of a set of tools and modules developed around different software packages, including SIESTA, to facilitate their use for academical and industrial users. ASAP incorporates specific modules designed to automate the workflow involved when addressing common problems in industry by computational simulations. ASAP also aims to extend SIESTA capabilities by incorporating codes with other functionalities or working in different scales than SIESTA.
ASAP Workflow guides the user through all the steps necessary in designing new materials using atomistic computer simulations. Innovative computer simulations aimed to model new materials and tackle industrial challenges need to pass through differences phases in order to define the structure, target the physical properties of interest and analyse the collected results.
ASAP SIESTA MODULE
ASAP SIESTA MODULE automatizes the required tasks and steps needed to easily perform a SIESTA calculation.
ASAP – Structure Builder
Module designed to build and manipulate system structures in an easy way.
ASAP – Structure Builder facilitates the construction and manipulation of molecules, surfaces and bulk systems. It will reduce the invested user time in the preparation any atomic structure.
You can build:
*Functionalities under development.
ASAP will convert the structure in the format read by SIESTA. All additional information that must be include in the input file are atuomatically added: type of element, number of species, and the atomic positions.
The tool is designed to comply with characteristics of usability, efficiency and simplicity.
Example of structures that could be quickly built with ASAP – Structure builder; A) a four atomic layer-thick metallic slab (side view) and B) p(2×2) unit cell (top view)
ASAP SIESTA – fdf Builder
ASAP – fdf Builder automatizes the required tasks needed to prepare the fdf SIESTA input file.
Currently, the SIESTA user must:
ASAP SIESTA – fdf Builder contains an assortment of tools designed to facilitate the preparation (fdf Editor and Smart fdf) and validation (fdf check) of the SIESTA input file. It also contains a set of scripts for automatising the optimization of SIESTA input parameters (Convergence tools).
Schematic representation of the tools implemented in ASAP – fdf Builder:
ASAP SIESTA – Database
Database to import relevant information to feed SIESTA input file.
ASAP – Database reduces significantly the invested user time.
The incorporated database can be classified into two main categories:
- Internal database. It contains data generated and updated by SIMUNE, such are:
- External database (data from external parties):
*Functionalities under development.
ASAP – Server
This module helps the user to the submission of a calculatioin to your local machine as well as to supercomputers:
ASAP – Server is adapted to be functional in both scenarios as well as for cloud computing
ASAP SIESTA – Analysis Tool
ASAP SIESTA – Analysis Tool automatizes post-processing tasks needed to analyse and visualize electronic material properties from SIESTA output files.
Set of tools included in ASAP – Analysis Tool:
ASAP Modules are designed to perform specific tasks. Each module minimizes the user effort and guides it from the definition of the geometrical structure to the final result analysis.
Contact us to know more about each of our modules.
ASAP Packages are set of tools and modules designed to work together to provide a comprehensive study of an industrial problem or application.
Packages are still under development. Release date to be defined.
Contact us to know more about each of our packages.
Got a question?
We’d love to hear from you. We adjust our support to meet the user’s requirements and provide solutions according to their specific problem.