https://github.com/sissaschool/sportran

A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermocepstrum"]
https://github.com/sissaschool/sportran

cepstral-analysis data-analysis green-kubo heat-flux molecular-dynamics spectral-analysis sportran thermal-conductivity thermocepstrum time-series-analysis transport

Last synced: 5 months ago
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A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermocepstrum"]

• Host: GitHub
• URL: https://github.com/sissaschool/sportran
• Owner: sissaschool
• License: gpl-3.0
• Created: 2017-09-25T12:30:23.000Z (over 8 years ago)
• Default Branch: master
• Last Pushed: 2025-09-04T15:42:01.000Z (9 months ago)
• Last Synced: 2025-09-26T07:25:26.106Z (9 months ago)
• Topics: cepstral-analysis, data-analysis, green-kubo, heat-flux, molecular-dynamics, spectral-analysis, sportran, thermal-conductivity, thermocepstrum, time-series-analysis, transport
• Language: Python
• Homepage: https://sportran.readthedocs.io
• Size: 71.8 MB
• Stars: 43
• Watchers: 7
• Forks: 16
• Open Issues: 15
• Metadata Files:
  • Readme: README.md
  • Contributing: CONTRIBUTING.md
  • License: LICENSE.txt
  • Codeowners: .github/CODEOWNERS

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README

          
# *SporTran*  (FKA thermocepstrum)

A code to estimate transport coefficients from the cepstral analysis of a multi-variate current stationary time series.

[![PyPI version](https://badge.fury.io/py/sportran.svg)](https://badge.fury.io/py/sportran)

[![Documentation Status](https://readthedocs.org/projects/sportran/badge/?version=latest)](https://sportran.readthedocs.io/en/latest/?badge=latest)

### Documentation

https://sportran.readthedocs.io

### References

 - [Ercole L., Bertossa R., Bisacchi S., and Baroni S., "_SporTran: a code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series_", *Comput. Phys. Commun.*, 108470](https://doi.org/10.1016/j.cpc.2022.108470), [*arXiv*:2202.11571 (2022)](https://arxiv.org/abs/2202.11571)

 - (cepstral analysis) [Ercole, Marcolongo, Baroni, *Sci. Rep.* **7**, 15835 (2017)](https://doi.org/10.1038/s41598-017-15843-2)

 - (multicomponent systems) [Bertossa, Grasselli, Ercole, Baroni, *Phys. Rev. Lett.* **122**, 255901 (2019)](https://doi.org/10.1103/PhysRevLett.122.255901) ([arXiv](https://arxiv.org/abs/1808.03341))

 - (review) [Baroni, Bertossa, Ercole, Grasselli, Marcolongo, *Handbook of Materials Modeling* (2018)](https://doi.org/10.1007/978-3-319-50257-1_12-1) ([arXiv](https://arxiv.org/abs/1802.08006))

Developed by Loris Ercole, Riccardo Bertossa, Sebastiano Bisacchi under the supervision of prof. Stefano Baroni

**Acknowledgment**  The development of this software is part of the scientific program of the EU MaX Centre of Excellence for Supercomputing Applications (Grant No. 676598, 824143) and has been partly funded through it.

---

### Usage

There is a [**GUI**](README_GUI.md) that you can try after installing the package. Click [here](README_GUI.md) for instructions.

The code can be used as a **library**, for example in a Jupyter notebook.

In the [`examples`](examples/) folder you can find some examples.

Alternatively, you can run the code `analysis.py` from the **command line** without any installation procedure.

It can execute most of the cepstral analysis routines, returning the results in a series of data files and PDF plots.

See the [`examples/example_commandline_NaCl`](examples/example_commandline_NaCl/) folder and the help (`python analysis.py --help`) for more information.

### Requirements

 - numpy

 - scipy

 - matplotlib

 - tkinter

 - markdown2

 - pillow

### Installation

  You can simply pip-install SporTran downloading it from PyPI with `pip install sportran`.

  Alternatively:

  1. Clone this repository: `git clone https://github.com/sissaschool/sportran.git`

  2. Install the package with pip (dependencies will be automatically downloaded). For example:

```

cd sportran

pip install .

```

  You are all set! You can check that the installation is working by trying to run the command `sportran-analysis`.

  The Graphical User Interface can be started with the command `sportran-gui`.

### Issues

  You are strongly encouraged to report any issue on the [official](https://github.com/sissaschool/sportran/issues) GitHub issues page.