cinnabar (formerly Arsenic)

Issue: we must report statistics consistently and we would like to plot these results consistently too

Solution: The cinnabar package ensures a fair comparison of computational methods via robust and reproducible metrics implemented in the analysis functions following standardized best practices. cinnabar is designed with generality in mind, and can be used to analyse results from any free energy calculation software package.

Installation

This package can be installed using mamba:

mamba install -c conda-forge cinnabar

Getting started

To get started with cinnabar, please see the documentation.

Copyright

Copyright (c) 2021, Hannah Bruce Macdonald

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.