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

History

2026.9.25 – Bugfix: the Energy Scan step failed to load on Python 3.12 outside conda

• The 2026.3.1 release, which replaced the deprecated pkg_resources module with importlib, never reached PyPI because its publishing run failed, so installations still had the 2025.8.20 code. In an environment without setuptools (a plain venv, for example) that version failed to import with No module named 'pkg_resources' and the step was missing from the flowchart editor. This release publishes the fix.

2026.3.1 – Internal: switching from deprecated library pkg_resources to importlib

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.