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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 at m.j.d.rushton@gmail.com .

License

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