Metadata-Version: 2.1
Name: geometry-analysis-step
Version: 2023.1.14
Summary: A SEAMM plug-in for analysis of the geometry of particularly small molecules
Home-page: https://github.com/molssi-seamm/geometry_analysis_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,SEAMMplugin,flowchart
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Environment :: Plugins
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst

===============================
SEAMM Geometry Analysis Plug-in
===============================

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   :target: https://github.com/molssi-seamm/geometry_analysis_step/pulls
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   :target: https://github.com/molssi-seamm/geometry_analysis_step/actions
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   :target: https://codecov.io/gh/molssi-seamm/geometry_analysis_step
   :alt: Code Coverage

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.. image:: https://github.com/molssi-seamm/geometry_analysis_step/workflows/Documentation/badge.svg
   :target: https://molssi-seamm.github.io/geometry_analysis_step/index.html
   :alt: Documentation Status

.. image:: https://img.shields.io/pypi/v/geometry_analysis_step.svg
   :target: https://pypi.python.org/pypi/geometry_analysis_step
   :alt: PyPi VERSION

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.
