structure-step 2025.5.8

A SEAMM plug-in for energy optimized structures

SEAMM Structure Plug-in

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.

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

History

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.