green Kubo Uncertainty-based Transport Estimator
Project description
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KUTE: green-Kubo Uncertainty-weighted 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
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