Implementation of FF-REM for HOOMD-blue.
Project description
Fourier-filtered Relative Entropy Minimization
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.
Free software: MIT license
Documentation: https://ff-rem.readthedocs.io.
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.
