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HISTORY.rst

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History

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.