Metadata-Version: 2.4
Name: CodeEntropy
Version: 1.0.0
Summary: CodeEntropy tool with POSEIDON code integrated to form a complete and generally applicable set of tools for computing entropy of macromolecular systems from the forces sampled in a MD simulation.
Keywords: entropy,macromolecular systems,MD simulation
Author-email: Arghya 'Argo' Chakravorty <arghyac@umich.edu>, Jas Kalayan <jas.kalayan@stfc.ac.uk>, Donald Chung-HK <donald.chung@stfc.ac.uk>, Sarah Fegan <sarah.fegan@stfc.ac.uk>, Ioana Papa <iapapa1@SHEFFIELD.AC.UK>, Harry Swift <harry.swift@stfc.ac.uk>
Maintainer-email: Sarah Fegan <sarah.fegan@stfc.ac.uk>, Harry Swift <harry.swift@stfc.ac.uk>
Requires-Python: >=3.11
Description-Content-Type: text/markdown
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 4 - Beta
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"
Requires-Dist: pytest==8.2.2 ; extra == "testing"
Requires-Dist: pytest-cov==5.0.0 ; extra == "testing"
Requires-Dist: pytest-sugar==1.0.0 ; extra == "testing"
Project-URL: Source, 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="https://github.com/CCPBioSim/branding/blob/fbf562b1f5a9bf34440d0a537548591bad0bd206/logos/biosim-codeentropy_logo_grey.png" 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)

