green Kubo Uncertainty-based Transport Estimator
Project description
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KUTE: green-Kubo Uncertainty-weighted Transport properties Estimator
This repository contains a variety of tools to calculate transport properties from molecular dynamics simulations.
Installation
To install KUTE, just clone this repository and run the following command
python -m pip install -e .
or use pip
pip install kute
with that, KUTE will be available both as a python module and as commandline functions that can be invoked.
Documentation and quick start guide
The documentation, as well a a quick tutorial can be seen here
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