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Nexus: Improve + surface QMC optimization handling

Open prckent opened this issue 3 months ago • 0 comments

Is your feature request related to a problem? Please describe.

Nexus has logic to handle failed optimization runs and provide a productive experience, e.g. continuing if an optimization looks "good enough" even if not completed. After #5605 , the logic needs improving for robustness + it is worth documenting and perhaps moving the implementation of this to a higher level in Nexus.

Describe the solution you'd like

Briefly documented + robust implementation, say, requiring min(3? 5?, requested_number_of_cycles) optimization steps to complete and for sensible v/e ration before continuing. Should check that full cycle of config generation actually completed & optimization output files are present as part of go/no go check.

This is worth mentioning in the manual since it is a very convenient feature and also different behavior from directly run QMCPACK.

Additional context

Added after initial discussions Re: #5605

prckent avatar Sep 10 '25 13:09 prckent