Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files

TL;DR

Lightshow is a Python package that simplifies the creation of input files for various computational x-ray absorption spectroscopy codes, making the process accessible to both experts and non-experts.

Contribution

It provides a unified, extendable framework for generating input files across multiple spectroscopy simulation packages, reducing complexity and barriers to entry.

Findings

Supports multiple popular codes including FEFF, VASP, OCEAN, EXCITING, XSPECTRA

Offers a uniform abstraction layer for input file generation

Designed to be easily extendable for new codes and functions

Abstract

First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and a diverse class of materials is a challenging task with a very high barrier-to-entry, given the complexities and nuances of each individual simulation package. This task is non-trivial even for experts in the electronic structure field and nearly formidable for non-expert researchers. Lightshow solves this problem by providing a uniform abstraction for writing computational x-ray spectroscopy input files for multiple popular codes, including FEFF, VASP, OCEAN, EXCITING and XSPECTRA. Its extendable framework will also allow the community to easily add new functions and to incorporate new simulation codes.