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Quasi-Anharmonic Analysis

Project description

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Features

qaa analyzes molecular dynamics (MD) trajectories by using joint diagonalization (JADE) to separate the information. The JADE [1] and QAA [2] code are based on the original code written in Matlab.

Requirements

  • Python 3.8+

  • click 7.0+

  • numpy 1.20+

  • scipy 1.6+

  • matplotlib 3.3+

  • scikit-learn 0.24+

  • mdtraj 1.9+

  • nptyping 1.4+

  • holoviews 1.14+

Installation

You can install Quasi-Anharmonic Analysis via pip from PyPI:

$ pip install qaa

If you want to visualize the tutorial notebooks, you can install the extra dependencies via pip from PyPI:

$ pip install qaa[jupyter]

Usage

Please see the Command-line Reference for details.

Contributing

Contributions are very welcome. To learn more, see the Contributor Guide.

License

Distributed under the terms of the BSD 3 Clause license, Quasi-Anharmonic Analysis is free and open source software.

Issues

If you encounter any problems, please file an issue along with a detailed description.

Credits

This project was generated from @cjolowicz’s Hypermodern Python Cookiecutter template.

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