kute 1.3.0

green Kubo Uncertainty-based Transport Estimator

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KUTE: green-Kubo Uncertainty-based Transport properties Estimator

Kute is a python module designed for the calculation of Green-Kubo integrals from molecular dynamics simulations. It includes features to calculate said integrals when the microscopic currents are known, as well as tools to compute these. Its workflow is summarized in the figure below

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.

Installing the LAMMPS plugin

Installation of the LAMMPS plugin requires the (re)compilation of LAMMPS. The contents of the lammps folder of this repository should be copied into the src folder of LAMMPS before the compilation. After that the current compute should be available (for more information check the documentation).

Documentation and quick start guide

The documentation, as well a a quick tutorial can be seen here

Cite us

If you found this useful, please consider cite

- https://doi.org/10.1021/acs.jcim.4c02219