Metadata-Version: 2.1
Name: kute
Version: 1.0.1
Summary: green Kubo Uncertainty-based Transport Estimator
Author-email: Martín Otero-Lema <martin.oterolema@usc.es>, Raúl Lois-Cuns <raul.lois.cuns@usc.es>
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: MDAnalysis
Requires-Dist: Openmm
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: h5py

![logo](kute.png){width=50%}
# KUTE: green-Kubo Uncertainty-weighted Transport properties Estimator
[![pipeline status](http://gitlab.gerion.hydra/nafomat/kute/badges/main/pipeline.svg)](/nafomat/kute/-/commits/main)
[![coverage report](http://gitlab.gerion.hydra/grupo/kute/badges/main/coverage.svg)](/nafomat/kute/-/commits/main)


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](http://grupo.pages.gerion.hydra/kute)

## Cite us




