energy-scan-step 2025.8.20

A SEAMM plug-in for calculating energy profiles along coordinates

SEAMM Energy Scan Plug-in

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.

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

History

2025.8.20 – Improved the graphs and added spins to them if available.

• Added the ability to output graphs to one or more of the following formats: html, png, webp, svg, or pdf.

• Capture the spin values, S**2 and the projected S**2, if captured by the quantum code, and add them to the graphs.

• Fixed an issue if the two atoms in a bond scan were not actually bonded.

2025.8.6 – Allows the values defining the scans to be variables.

• This enhancement allows the variables defining the scan or frozen coordinate to be variables as well as static values.

2025.8.5 – Bugfix: not correctly naming the configurations in the scan

• The code did not correctly name the configurations generated during a scan, so their names were None.

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.