==========================
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
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:target: https://pypi.python.org/pypi/seamm_ff_util
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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
=======
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.
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