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

TL;DR

SporTran is a Python tool that estimates transport coefficients from current time series data using cepstral analysis, simplifying parameter selection and supporting both univariate and multivariate data for molecular dynamics simulations.

Contribution

It introduces a user-friendly Python utility that applies cepstral analysis to estimate transport coefficients with minimal parameter tuning and flexible interfaces.

Findings

Automates parameter selection via statistical criteria.

Supports both univariate and multivariate time series.

Provides easy integration with data analysis workflows.

Abstract

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 determine 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.