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README.md

Examples

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.

Jupyter notebook 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.

  • example_cepstrum_singlecomp_silica.ipynb: analysis of solid amorphous silica, a one-component system.
  • example_cepstrum_doublecomp_NaCl.ipynb: analysis of molten NaCl, a two-component system.

Command line examples

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.

  • example_commandline_NaCl: analysis of molten NaCl, a two-component system.