===============================
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
=======
History
=======
2022.12.24 (2022-12-24)
-----------------------
* Plug-in created using the SEAMM plug-in cookiecutter.
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