thermocepstrum 0.3.0

Cepstral Data Analysis of current time series for Green-Kubo transport coefficients

thermocepstrum

Code to compute thermal conductivity through cepstral analysis of heat flux time series, as described in papers:

• (cepstral analysis) Ercole, Marcolongo, Baroni, Sci. Rep. 7, 15835 (2017)
• (multicomponent systems) Bertossa, Grasselli, Ercole, Baroni, Phys. Rev. Lett. 122, 255901 (2019) (arXiv)
• (review) Baroni, Bertossa, Ercole, Grasselli, Marcolongo, Handbook of Materials Modeling (2018) (arXiv)

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 that you can try after installing everything (only Python 3).

The code can be used as a library, for example in a Jupyter notebook. In the 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 folder and the help (python analysis.py --help) for more information.

Requirements

only cepstral analysis (command line interface)

• Python 2.7 or 3.x
• numpy
• scipy
• matplotlib

graphical user interface

• all the requirements of cepstral analysis
• Python 3 only
• tkinter
• future-fstrings
• pillow (you may need upgrade it)
• tk-html-widgets
• markdown2

Installation

You can simply pip-install thermocepstrum downloading it from PyPI with pip install thermocepstrum.

Alternatively:

1. Clone this repository: git clone https://github.com/lorisercole/thermocepstrum.git
2. Install the package with pip (dependencies will be automatically downloaded). For example:

cd thermocepstrum
pip install .

You are done! You can check that the installation is working by trying to run the command thermocepstrum-analysis.

If you use Python 3, the Graphical User Interface will be installed and can be started with the command thermocepstrum-gui.

Issues

You are strongly encouraged to report any issue on the official GitHub issues page.