Quasi-Anharmonic Analysis
Project description
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.
Project details
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