Tools for re-griding volumetric quantum chemistry data for machine-learning purposes.
Project description
mp-pyrho
Tools for re-griding volumetric quantum chemistry data for machine-learning purposes.
- Free software: BSD license
- Documentation: https://src.readthedocs.io.
Features
- Restructuring of periodic grid data (mapping from one cell representation to another)
- Upsampling of periodic grid data using fourier interpolation
- Helper functions to plot examine the data
Credits
Jimmy-Xuan Shen: project lead
History
0.1.0 (2021-02-25)
- First release on PyPI.
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mp-pyrho-0.0.8.tar.gz
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