Summary
We currently raise a warning for geomopt if we terminate without convergence, but we require people to check the warning/log or calculate the forces again manually to programatically find this out.
We could save this result as an attribute, and/or potentially add it as a return to run, which would aligb with ASE the return from dynamics.run.
Example
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Alternatives
No response
Additional context
No response
Summary
We currently raise a warning for geomopt if we terminate without convergence, but we require people to check the warning/log or calculate the forces again manually to programatically find this out.
We could save this result as an attribute, and/or potentially add it as a return to
run, which would aligb with ASE the return from dynamics.run.Example
No response
Alternatives
No response
Additional context
No response