=========================
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
=======
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.
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