History#

2026.3.1 – Internal: switching from deprecated library pkg_resources to importlib

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.

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