energy-scan-step 2025.8.20
A SEAMM plug-in for calculating energy profiles along coordinates
License: BSD-3-Clause
Keywords: SEAMM, SEAMMplugin, flowchart

=========================
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
=======
2025.8.20 -- 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.