ff-rem

Release 0.1.0

Implementation of FF-REM for HOOMD-blue.

Homepage PyPI Python

Keywords
FF-REM
License
MIT
Install
pip install ff-rem==0.1.0

Documentation

Fourier-filtered Relative Entropy Minimization

Documentation Status

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.

Stats

Dependencies
1
Dependent packages
0
Dependent repositories
0
Total releases
1
Latest release
First release
Forks
0
Watchers
1
Contributors
0
Repository size
408 KB
SourceRank
6

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Releases

0.1.0

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