Metadata-Version: 2.1
Name: atsim.potentials
Version: 0.4.1
Summary: atsim.potentials provides tools for working with pair and embedded atom method potential models including tabulation routines for DL_POLY and LAMMPS
Home-page: https://github.com/mjdrushton/atsim-potentials
Author: M.J.D. Rushton
Author-email: m.j.d.rushton@gmail.com
License: Apache License (2.0)
Download-URL: https://github.com/mjdrushton/atsim-potentials/archive/master.zip
Keywords: pair potentials,embedded atom model,LAMMPS,DL_POLY,potential tabulation,atomistic,simulation,molecular dynamics,atomic scale
Platform: UNKNOWN
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Topic :: Scientific/Engineering
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: NOTICE

***********************************************************************************************
``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 <http://www.pip-installer.org/>`_ type the following to install ``atsim.potentials``:

.. code:: sh
	
	pip install atsim.potentials


Install from Source
-------------------




The source is hosted on `github`_ and can be cloned using `git`_ as follows:

.. code:: sh

	git clone https://github.com/mjdrushton/atsim-potentials.git


alternatively a tarball of the source can be downloaded `here <https://github.com/mjdrushton/atsim-potentials/archive/master.zip>`_ 

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

.. code:: sh

	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.


.. _LAMMPS: http://lammps.sandia.gov
.. _DL_POLY: http://www.stfc.ac.uk/cse/25526.aspx
.. _github: https://github.com/mjdrushton/atsim-potentials
.. _git: https://git-scm.com

