structure-step 2025.5.14
A SEAMM plug-in for energy optimized structures
License: BSD-3-Clause
Keywords: SEAMM, SEAMMplugin, flowchart

=======================
SEAMM Structure Plug-in
=======================

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A SEAMM plug-in for energy optimized structures

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/structure_step/index.html
* Code: https://github.com/molssi-seamm/structure_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
=======
2025.5.14 -- Added search for stereoisomers
    * Added stereoisomers as a target, This will take a structure and generate
      structures for stereoisomers, including that caused by double bonds.
      
2025.5.8 -- Bugfixes: using 'natoms' in steps, and continuing when not converged.
    * Corrected errors handling the use of 'natoms' in the maximum number of steps
      allowed, e.g. '6 * natoms'.
    * Correctly handle convergence failure in  geomeTRIC
      
2024.10.20 -- Bugfixes & internal changes
    * Reorganized the code, moving the ASE specific parts to seamm-ase.
    * Fixed formatting of output
    * Fixed typos in the references

2024.10.15 -- Enhancement: improved output and aded to results
    * Added energy, etc. to results
    * Added more detail to printed output
    * Fixed bugs with the GUI and with labeling substeps.

2024.10.13 -- Added geomeTRIC minimizer
    * Added transition states as a target
    * Added the geomeTRIC minimizer
    * Rationalized the convergence criteria, allowing them to be used across minimizers.
      
2024.7.31 -- Plug-in created using the SEAMM plug-in cookiecutter.