SPIN: [S]imple [P]ython [I]pywidgets [N]otebook interface to obtain the optoelectronic properties of materials employing DFT

Abstract

The Simple Python Ipywidgets Notebook interface to obtain the optoelectronic properties of materials (SPIN) is an open source graphical user interface that allows users to work with standard SIESTA files and perform end-to-end atomic level simulation processes. It contains the complete flow, from the construction and visualization of structures or systems until the pre-processing, execution, and post-processing of calculations such as structure optimization, electronic properties like band structure, density of states (DOS), and optical properties. SPIN is an easy-to-use and fast-learning solution written in Python and built from Ipywidgets. However, the end-user can use all available features without the need for Python language knowledge. Program summary: Program Title: SPIN CPC Library link to program files: https://doi.org/10.17632/5w2fjk4h3y.1 Developer's repository link: https://github.com/JoseMVergara/SPIN Licensing provisions: MIT Programming language: Python Nature of problem: The program can be used in complete workflow in which fundamental elements in the atomic level simulation of materials are integrated. Solution method: SPIN, is an open source graphical user interface that seeks to integrate a set of tools and packages to provide an intuitive, easy-to-use and fast-learning solution, given the possibility to make different processes such as the construction and visualization of structures or systems and the pre-processing, execution, and post-processing of calculations. SPIN is an Ipywidgets based Interface that allow users to work easily in any operating system (Windows, Linux and Mac), because it works on Jupyter Notebooks. © 2022 Elsevier B.V.