发表机构
Department of Physics and Astronomy University College London（伦敦大学学院物理与天文系）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
PyExoCross 2.0是一个Python框架，用于将原子和分子线列表转换为光谱量，新增non-LTE计算、GPU加速及更多数据库支持，提升灵活性与可扩展性。
AI 中文摘要
PyExoCross是一个基于Python的光谱后处理框架，用于将大型原子和分子线列表转换为科学上有用的量，包括配分函数、比热、冷却函数、寿命、振子强度、谱线强度、棒状光谱以及吸收和发射截面。它旨在应用于天体物理学、行星大气、实验室光谱学以及其他高温环境，在这些环境中，大型现代数据库需要高效且可重复的计算处理。新版本在统一的计算框架内提供了配置文件驱动的命令行界面（CLI）和Python应用程序编程接口（API）。保留了原始输入文件工作流程，而Python API则支持在脚本、笔记本和自动化流水线中直接使用。PyExoCross 2.0版本还增加了对非局部热力学平衡（non-LTE）计算的显式支持，包括双温度模型以及用户定义的密度和布居处理，适用于吸收和发射光谱。此外，数据库兼容性已从ExoMol、HITRAN和HITEMP线列表扩展到包括高分辨率分子数据库ExoMolHR和原子数据库ExoAtom。对于计算密集型的强度和截面计算，还引入了GPU加速，并适用于所有当前支持的数据库格式。这些发展提高了工作流程的灵活性、可重复性以及与现代化数据分析环境的集成度，同时扩展了代码的物理建模能力。因此，PyExoCross为基于现代原子和分子数据库的大规模光谱模拟提供了一个更通用且可扩展的平台。
英文摘要
PyExoCross is a Python-based spectroscopic post-processing framework for converting large atomic and molecular line lists into scientifically useful quantities, including partition function, specific heats, cooling functions, lifetimes, oscillator strengths, line intensities, stick spectra, and absorption and emission cross sections. It is intended for applications in astrophysics, planetary atmospheres, laboratory spectroscopy, and other high-temperature environments where large modern databases require efficient and reproducible computational treatment. The new release provides both a configuration-file-driven command-line interface (CLI) and a Python application programming interface (API) within a unified computational framework. The original input file workflow is retained, while the Python API enables direct use in scripts, notebooks, and automated pipelines. The version PyExoCross 2.0 also adds explicit support for non-local thermodynamic equilibrium (non-LTE) calculations, including two-temperature models and user-defined density and population treatments for both absorption and emission spectra. In addition, database compatibility has been expanded beyond ExoMol, HITRAN, and HITEMP line lists to include high-resolution molecular database ExoMolHR and atomic database ExoAtom. GPU acceleration is also introduced for computationally intensive intensity and cross-section calculations and is available for all currently supported database formats. These developments improve workflow flexibility, reproducibility, and integration with modern data-analysis environments, while extending the physical modelling capabilities of the code. PyExoCross therefore provides a more general and extensible platform for large-scale spectroscopic simulations based on modern atomic and molecular databases.
Comments24 pages, 7 figures
