论文标题
LightShow：用于生成计算X射线吸收光谱输入文件的Python软件包
Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
论文作者
论文摘要
第一原理计算光谱是解释实验，进行结构改进和发展新的物理理解的关键工具。考虑到每个单独的仿真软件包的复杂性和细微差别，系统地设置了不同仿真代码和各种材料类别的输入文件，这是一项具有挑战性的任务。即使对于电子结构领域的专家来说，这项任务也不平淡，对于非专业研究人员来说几乎是可实现的。 LightShow通过为编写用于多个流行代码的计算X射线光谱文件的统一抽象来解决此问题，包括FEFF，VASP，OCEAN，OCEAN，INVENT和XSPECTRA。它的可扩展框架还将使社区可以轻松添加新功能并合并新的仿真代码。
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.
