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

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