In this folder you can find some practical examples using sportran to compute the thermal conductivity of a system.
The data folder contains the trajectories, obtained from classical NVE molecular dynamics simulations, of a silica glass and a molten NaCl system, that are analysed in the examples.
These examples show how to use the sportran package in a Python script, step by step, to analyse a time series and perform cepstral analysis. Some of the tools and plot functions of the code are presented.
- 01 - Silica (single component): analysis of solid amorphous silica, a one-component system.
- 02 - Liquid NaCl (multi-component): analysis of molten NaCl, a two-component system.
These examples show how to use the command line program sportran-analysis (analysis.py) to perform cepstral analysis in a straightforward way. This is an expedient tool to analyse a time series using predefined parameters. Results are produced in the form of several text/binary files and pdf plots.
- 03 - Command-line Silica: analysis of silica glass, a one-component system.
- 04 - Command-line NaCl: analysis of molten NaCl, a two-component system.