kinisi 0.6.0

Uncertainty analysis and model comparison for atomistic molecular dynamics.

Pronunciation: kee-nee-si

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 -r requirements.txt
pip install .
pytest