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

Published

Author(s)

Matthew Carbone, Fanchen Meng, Christian Vorwerk, Benedikt Mauer, Fabian Peschel, Xiaohui Qu, Eli Stavitski, Claudia Draxl, John Vinson, Deyu Lu

Abstract

Spectroscopy simulations are a critical tool for the interpretation of experiment, the development of new theoretical understanding, and fast screening of new molecules and materials. Systematically setting up input files for different simulation codes and multiple materials can be a time-consuming task with a relatively high barrier-to-entry, given the complexities and nuances of each individual simulation package. '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 for the community to easily make future additions, and add new simulation code.
Citation
Journal of Open Source Software
Volume
8

Citation

Carbone, M. , Meng, F. , Vorwerk, C. , Mauer, B. , Peschel, F. , Qu, X. , Stavitski, E. , Draxl, C. , Vinson, J. and Lu, D. (2023), Lightshow: a Python package for writing computational x-ray absorption spectroscopy input files, Journal of Open Source Software, [online], https://doi.org/10.21105/joss.05182, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=935421 (Accessed June 17, 2024)

Issues

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Created July 29, 2023, Updated July 31, 2023