SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series

SporTran is a Python utility designed to estimate generic transport coefficients in extended systems, based on the Green-Kubo theory of linear response and the recently introduced cepstral analysis of the current time series generated by molecular dynamics simulations. SporTran can be applied to univariate as well as multivariate time series. Cepstral analysis requires minimum discretion from the user, in that it weakly depends on two parameters, one of which is automatically estimated by a statistical model-selection criterion that univocally determines the resulting accuracy. In order to facilitate the optimal refinement of these parameters, SporTran features an easy-to-use graphical user interface. A command-line interface and a Python API, easy to embed in complex data-analysis workflows, are also provided.SporTran是一款专为扩展系统通用输运系数估算开发的Python实用程序，其理论基础为线性响应的格林-库博（Green-Kubo）理论，以及针对分子动力学（molecular dynamics）模拟生成的电流时间序列的新近提出的倒频谱（cepstral）分析方法。该工具可适用于单变量（univariate）与多变量（multivariate）时间序列。倒频谱分析对用户的操作要求极低，仅依赖两个可调参数，其中一个可通过统计模型选择准则（statistical model-selection criterion）自动估算，该准则可唯一确定最终的计算精度。为便于用户对这两个参数开展最优调优，SporTran搭载了易于使用的图形用户界面（graphical user interface, GUI）；此外，程序还提供了命令行界面（command-line interface）以及可轻松嵌入复杂数据分析工作流的Python应用程序编程接口（Python API）。