https://github.com/molssi-seamm/seamm_ff_util

Read and write forcefields, assigns them to molecules, and create energy expressions.
https://github.com/molssi-seamm/seamm_ff_util

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: about 23 hours ago
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Read and write forcefields, assigns them to molecules, and create energy expressions.

• Host: GitHub
• URL: https://github.com/molssi-seamm/seamm_ff_util
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2018-01-21T01:01:58.000Z (almost 7 years ago)
• Default Branch: main
• Last Pushed: 2025-01-03T22:45:34.000Z (5 days ago)
• Last Synced: 2025-01-03T23:27:10.944Z (5 days ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: Python
• Size: 5.71 MB
• Stars: 0
• Watchers: 1
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

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README

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

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