energy-scan-step

========================= SEAMM Energy Scan Plug-in

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A SEAMM plug-in for calculating energy profiles along coordinates

• Free software: BSD-3-Clause
• Documentation: https://molssi-seamm.github.io/energy_scan_step/index.html
• Code: https://github.com/molssi-seamm/energy_scan_step

Features

• Please edit this section!

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

2025.5.7 -- Enhancement to continue if minimization does not converge

• Continue even if the minimization does not fully converge, as sometimes seems to be the case.

2025.4.11 -- Enhancements to allow repeated points

• Allows the path to have repeated points, which is useful to e.g. go forwards and backawards to see the hysteresis.

2025.4.1 -- Bugfix: Error handling the coordinates in some cases

• There was an error in handling the coordinates created by changes in the RDKit module in molsystem. This fixes it.
• The incorrect logger was used for debugging.
• Small format updates to due to changes in the code formatting rules in black.

2024.12.14 -- Cleanup! Reasonable working version.

2024.5.23 -- Initial working version

• Can handle scans, freezing coordinates. Is not optimized yet.
• Produces a graph of 1- and 2-D scans
• Creates an SDF file with the optmized points along scans, which can be viewed in the Dashboard.

2024.4.3 (2024-04-03)

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