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Bugfix: issues continuing of not converged #3

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Bugfix: issues continuing of not converged #3

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4 changes: 4 additions & 0 deletions HISTORY.rst
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Original file line number Diff line number Diff line change
@@ -1,6 +1,10 @@
=======
History
=======
2025.2.7: Bugfix: issues continuing of not converged
* There was an error continuing if the user requested to continue if the
optimization did not converge.

2024.10.20 -- Improved citation handling

2024.10.15 -- Added various convergence metrics to results
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4 changes: 4 additions & 0 deletions seamm_geometric/seamm_geometric.py
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Expand Up @@ -553,6 +553,10 @@ def run_geomeTRIC_optimizer(self, P, PP):
"transition": "transition" in P["target"].lower(),
"coordsys": coordsys,
}
cont = P["continue if not converged"]
if isinstance(cont, str) and cont == "yes" or isinstance(cont, bool) and cont:
kwargs["convergence"] = ["maxiter"]
kwargs["Converge_maxiter"] = True

convergence_formulas = self.metadata["convergence formulas"]

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