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:
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.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.
History
- 2026.10.3.1 – Tables are stored in the job’s database
Writes its tables to the job’s database (seamm 2026.10.3); the CSV, Excel and text files are unchanged.
2026.3.1 – Internal: switching from deprecated library pkg_resources to importlib
- 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.
1 maintainer
Metadata
1 maintainer
Release files for geometry-analysis-step 2026.10.3.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| geometry_analysis_step-2026.10.3.1.tar.gz | 1.5 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| geometry_analysis_step-2026.10.3.1-py2.py3-none-any.whl | Python 3, Python 2 | none | any | Details |
Total release size: 1.5 MB
Release files / geometry_analysis_step-2026.10.3.1.tar.gz
| Download URL | geometry_analysis_step-2026.10.3.1.tar.gz |
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| Download URL | geometry_analysis_step-2026.10.3.1-py2.py3-none-any.whl |
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