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atsim.potentials - python modules for working with potential models in atomistic simulation

Python modules and scripts to support atomistic simulation; atsim.potentials provides tools for working with pair and embedded atom method potential models.

In particular includes functions for tabulation of pair and EAM models for LAMMPS and DL_POLY.

Documentation

Documentation, containing examples, API reference etc is hosted at http://atsimpotentials.readthedocs.org

Installation

Install Using Pip

If you have Pip type the following to install atsim.potentials:

pip install atsim.potentials

Install from Source

The source is hosted on bitbucket and can be cloned using mercurial as follows:

hg clone https://bitbucket.org/mjdr/atsim_potentials

alternatively a tarball of the source can be downloaded from the bitbucket downloads page here

From the source directory install atsim.potentials using the following command:

python setup.py install

Contact

atsim.potentials was developed by Michael Rushton, if you have any problems, suggestions or queries please get in touch (contact details are available from my homepage).

License

atsim.potentials is licensed under the Apache 2.0 license. For more information, please see LICENSE and NOTICE file.