Metadata-Version: 2.1
Name: seamm_ff_util
Version: 2023.2.6
Summary: seamm_ff_util
Home-page: https://github.com/molssi-seam/seamm_ff_util
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: seamm_ff_util
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
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
License-File: LICENSE
License-File: AUTHORS.rst

==========================
SEAMM Forcefield Utilities
==========================

.. image:: https://img.shields.io/travis/molssi-seamm/seamm_ff_util.svg
   :target: https://travis-ci.org/molssi-seamm/seamm_ff_util
   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/seamm_ff_util/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/seamm_ff_util
   :alt: Code Coverage

.. image:: https://github.com/molssi-seamm/seamm_ff_util/workflows/CodeQL/badge.svg
   :target: https://github.com/molssi-seamm/seamm_ff_util/security/code-scanning
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/seamm_ff_util/workflows/Release/badge.svg
   :target: https://molssi-seamm.github.io/seamm_ff_util/index.html
   :alt: Documentation Status

.. image:: https://img.shields.io/pypi/v/seamm_ff_util.svg
   :target: https://pypi.python.org/pypi/seamm_ff_util
   :alt: PyPi VERSION

The SEAMM Forcefield Utilities read and write forcefields, assigns them to molecules, and creates energy expressions.


* Free software: BSD license
* Documentation: https://seamm_ff_util.readthedocs.io.


Features
--------

* TODO

Credits
-------

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 OAC-1547580 and CHE-2136142.

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


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

2023.2.6 -- Added handling of OPLS-AA forcefield
   * Added handling of the OPLS-AA forcefield
   * Moved documentation to new MolSSI theme and diátaxis layout
   * Cleaned up internal dependencies and workflows for GitHub

2022.5.29 -- Fixed bug typing larger systems
   * Fixed bug with atom typing due to limit in matches. by @paulsaxe in #59

2022.2.3 -- Fixed bug due to changing ordering of atoms.
   * Fixed bug with atom type assignment due to changed order of atoms. In the process,
     switch to using RDKit directly, which is both more direct and avoids the ordering
     problem.
     
0.1.0 -- (2017-12-05)
   * First release on PyPI.
