Metadata-Version: 2.4
Name: CodeEntropy
Version: 1.0.3
Summary: CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.
Keywords: entropy,macromolecular systems,MD simulation
Author-email: Arghya 'Argo' Chakravorty <arghyac@umich.edu>, Donald Chung-HK <donald.chung@stfc.ac.uk>, Sarah Fegan <sarah.fegan@stfc.ac.uk>, James Gebbie-Rayet <james.gebbie@stfc.ac.uk>, Sarah Harris <sarah.harris@sheffield.ac.uk>, Richard Henchman <rhen7213@uni.sydney.edu.au>, Jonathan Higham <j.higham4@lancaster.ac.uk>, Jas Kalayan <jas.kalayan@stfc.ac.uk>, Ioana Papa <iapapa1@sheffield.ac.uk>
Maintainer-email: Harry Swift <harry.swift@stfc.ac.uk>
Requires-Python: >=3.11
Description-Content-Type: text/markdown
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 5 - Production/Stable
License-File: LICENSE
Requires-Dist: numpy==2.2.3
Requires-Dist: mdanalysis>=2.9.0
Requires-Dist: pandas==2.2.3
Requires-Dist: psutil==5.9.5
Requires-Dist: PyYAML==6.0.2
Requires-Dist: python-json-logger==3.3.0
Requires-Dist: rich==14.0.0
Requires-Dist: art==6.5
Requires-Dist: waterEntropy==1.2.0
Requires-Dist: requests>=2.32.5
Requires-Dist: sphinx ; extra == "docs"
Requires-Dist: nbsphinx ; extra == "docs"
Requires-Dist: sphinx_rtd_theme ; extra == "docs"
Requires-Dist: sphinxcontrib-contentui ; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive ; extra == "docs"
Requires-Dist: sphinx_copybutton ; extra == "docs"
Requires-Dist: furo ; extra == "docs"
Requires-Dist: markupsafe<2.1 ; extra == "docs"
Requires-Dist: pre-commit==3.7.1 ; extra == "pre-commit"
Requires-Dist: pylint==3.2.5 ; extra == "pre-commit"
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Requires-Dist: pytest-cov==5.0.0 ; extra == "testing"
Requires-Dist: pytest-sugar==1.0.0 ; extra == "testing"
Project-URL: Documentation, https://codeentropy.readthedocs.io
Project-URL: Homepage, https://ccpbiosim.github.io/CodeEntropy/
Project-URL: Repository, https://github.com/CCPBioSim/CodeEntropy
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing

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CodeEntropy
==============================
CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.

<p align="center">
<img src="docs/images/biosim-codeentropy_logo_grey.svg" alt="CodeEntropy logo" width="300"/>
</p>

See [CodeEntropy’s documentation](https://codeentropy.readthedocs.io/en/latest/) for more information.

## Copyright

Copyright (c) 2025 CCPBioSim


## Acknowledgements
 
Project based on 

- [arghya90/CodeEntropy](https://github.com/arghya90/CodeEntropy) version 0.3
- [jkalayan/PoseidonBeta](https://github.com/jkalayan/PoseidonBeta)

