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bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
49 stars 11 forks source link
diffusion molecular-dynamics python

readme

The kinisi logo

Pronunciation: kee-nee-see

JOSS Status Test Coverage Documentation Status PyPI version

kinisi is an open-source package focussed on accurately quantifying the uncertainty in atomic and molecular displacements, and using this to more completely understand diffusion in materials.

Installation

kinisi is available from the PyPI repository so can be installed using pip or alternatively clone this repository and install the latest development build with the commands below.

pip install .

Contributing

If you would like to contribute to kinisi, have a look at the CONTRIBUTING.md that outlines the different ways to help out.