Metadata-Version: 2.1
Name: forcefield_step
Version: 2022.5.29
Summary: A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
Home-page: https://github.com/molssi-seam/forcefield_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,plug-in,flowchart,forcefield,EAM,OpenKIM
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst

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========================
SEAMM Forcefield Plug-in
========================

A SEAMM plug-in for setting up a forcefield or EAM potentials for
subsequent simulations.

This plug-in provides a graphical user interface (GUI) for choosing
the forcefield or EAM potentials use by subsequent simulation steps.

* Free software: BSD license
* Documentation: https://molssi-seamm.github.io/forcefield_step/index.html

Features
--------

* Support for PCFF class II forcefield.
* Support for OpenKIM and the potentials it supports.
* For OpenKIM potentials choice is managed through a periodic table
  interface, making it simple to find the right potentials.

Acknowledgements
----------------

This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award ACI-1547580

.. _MolSSI: https://www.molssi.org
.. _`National Science Foundation`: https://www.nsf.gov


=======
History
=======

2021.2.10 (10 February 2021)
----------------------------

* Updated the README file to give a better description.
* Updated the short description in setup.py to work with the new installer.
* Added keywords for better searchability.

2020.8.1 (1 August 2020)
------------------------

* Added support for OpenKIM potentials in LAMMPS

0.9.1 (24 May 2020)
-------------------

* Added the specialized NaCl_water forcefield for testing the MolSSI
  Driver Interface (MDI) metadynamics driver.

0.9 (15 April 2020)
-------------------

* Internal changes for compatibility
  
0.1.0 (24 December 2017)
------------------------

* First release on PyPI.
