Metadata-Version: 2.4
Name: acellera-cinnabar
Version: 0.6.1
Author-email: The OpenFE developers <openfe@omsf.io>
License: MIT
Project-URL: Homepage, https://github.com/OpenFreeEnergy/cinnabar
Keywords: free energy,alchemical,molecular dynamics,simulation,analysis
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Dynamic: license-file

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# 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](https://livecomsjournal.org/index.php/livecoms/article/view/v4i1e1497).
``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`:

```shell
mamba install -c conda-forge cinnabar
```

## Getting started

To get started with ``cinnabar``, please see the [documentation](https://cinnabar.readthedocs.io/en/latest/).


### Copyright

Copyright (c) 2021, Hannah Bruce Macdonald


#### Acknowledgements

Project based on the
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.1.
