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

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

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• Host: GitHub
• URL: https://github.com/molssi-seamm/geometry_analysis_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2023-01-08T21:35:16.000Z (almost 2 years ago)
• Default Branch: main
• Last Pushed: 2023-08-09T14:15:18.000Z (over 1 year ago)
• Last Synced: 2024-10-13T13:39:08.826Z (2 months ago)
• Language: Python
• Size: 2.44 MB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE

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README

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

SEAMM Geometry Analysis Plug-in

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

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A SEAMM plug-in for analysis of the geometry of particularly small molecules

* Free software: BSD-3-Clause

* Documentation: https://molssi-seamm.github.io/geometry_analysis_step/index.html

* Code: https://github.com/molssi-seamm/geometry_analysis_step

Features

--------

The Geometric Analysis plug-in provides the following functionality:

   #. Generating lists of all valence terms -- bonds, angles, dihedrals, and

      out-of-planes -- plus their value for the current structure. This functionality

      relies on the description of the bonds in the structure.

   #. Creating lists of terms and their values as specified in the input. Note that in

      this case the atoms do not need to be connected by bonds in the structure.

   #. Printing the tables of results to the output.

   #. Outputing the data to one or more tables.

   #. Storing the data in the internal SEAMM database.

Acknowledgements

----------------

This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which

is based on the excellent Cookiecutter_.

.. _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 CHE-2136142.

.. _MolSSI: https://molssi.org

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