geometry-analysis-step 2025.3.4

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

SEAMM Geometry Analysis Plug-in

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:

1. 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.

2. 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.

3. Printing the tables of results to the output.

4. Outputing the data to one or more tables.

5. 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.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.

History

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.