Metadata-Version: 2.2
Name: seamm_ff_util
Version: 2025.3.16
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
Requires-Dist: molsystem
Requires-Dist: numpy
Requires-Dist: packaging
Requires-Dist: seamm-util
Requires-Dist: sympy
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: home-page
Dynamic: keywords
Dynamic: license
Dynamic: platform
Dynamic: requires-dist
Dynamic: summary

==========================
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

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   :target: https://codecov.io/gh/molssi-seamm/seamm_ff_util
   :alt: Code Coverage

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   :target: https://github.com/molssi-seamm/seamm_ff_util/security/code-scanning
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   :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
=======
2026.3.16 -- Added handling of Dreiding forcefield.

2025.1.21 -- Bugfix: torsions in 3-membered rings
   * The code allowed the torsion around a 3-membered ring which had the same atom at
     each end of the torsion. This is not a valid torsion, and the code now checks for
     it and removes it.
     
2024.6.27 -- Support for local forcefield files
   * Added support for local forcefields files which can either be used directly
     or included by existing files.
   * Added URI handler to support local files
   * Added support for BibTex references in forcefield files, and automatically adding
     citations to the Reference Handler.
   * Add 'fragments' section to forcefields for atom-typing via a fragment or entire
     molecule. This supports using LigParGen for OPLS-AA forcefields.
     
2023.8.27 -- Added support for tabulated angle potentials

2023.4.6 -- Added support for Buckingham potentials
   * Also improved unit handling across all terms in forcefields.
     
2023.3.5 -- Added molecule numbers for LAMMPS input
   * Added the molecule number for each atom for when using LAMMPS
     
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.
