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Implementation of FF-REM for HOOMD-blue.

Project description

Fourier-filtered Relative Entropy Minimization

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Implementation of the Fourier-filtered Entropy Minimization (FF-REM) method for HOOMD-blue. The method is described in detail in the associated publication:

Carl S. Adorf, James Antonaglia, Julia Dshemuchadse, Sharon C. Glotzer, 2018. DOI: 10.1063/1.5063802.

Quickstart

A complete example for the recovery of a Lennard-Jones potential is shown in examples/lennard-jones.

Requirements

  • numpy
  • HOOMD-blue
  • gsd

Testing

To execute unit tests, run:

$ python -m unittest discover tests/

within the package root directory.

Credits

This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.

History

0.1.0 (2018-10-17)

  • First release on PyPI.

Project details


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