kute 1.0.2

green Kubo Uncertainty-based Transport Estimator

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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 .

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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