This release is a pre-release and may not be stable for production use.
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 qaaIf 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.
1 maintainer
Release files for qaa 3.0.0rc3
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| qaa-3.0.0rc3.tar.gz | 25.7 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| qaa-3.0.0rc3-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 62.9 kB
Release files / qaa-3.0.0rc3.tar.gz
| Download URL | qaa-3.0.0rc3.tar.gz |
|---|---|
| Size | 25.7 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
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poetry/1.1.6 CPython/3.9.5 Darwin/20.5.0
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Release files / qaa-3.0.0rc3-py3-none-any.whl
| Download URL | qaa-3.0.0rc3-py3-none-any.whl |
|---|---|
| Size | 37.2 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
poetry/1.1.6 CPython/3.9.5 Darwin/20.5.0
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