geometry-analysis-step 2025.7.16
A SEAMM plug-in for analysis of the geometry of particularly small molecules
License: BSD-3-Clause
Keywords: SEAMM, SEAMMplugin, flowchart

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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
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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


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History
=======
2025.7.16 -- Bugfix: explicit OOPs
    * Fixes a bug in the explicit out-of-plane (oop) code that prevented it showing
      results.
      
2025.3.4 -- Bugfix: error specifying units of degrees

2025.2.9 -- Added bond lengths, angles, etc. to results
    * This allows them to be saved to variables, JSON, etc. for external analysis or use
      in the flowchart.

2022.12.24 (2022-12-24)
-----------------------

* Plug-in created using the SEAMM plug-in cookiecutter.