QCFractal
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Allow increase of `maxiter` for OptimizationDatasets
Is your feature request related to a problem? Please describe.
It is often the case that the initial maxiter
setting for geometry optimization datasets is set too low on submission, resulting in many OptimizationRecord
s that will never complete unless the maxiter
is set higher.
Describe the solution you'd like
Because this setting is entirely a compute parameter, and has no bearing on the final result (except for completion, as noted), we would like to be able to alter this on an existing OptimizationDataset
, or at the very least increase it, after submission.
This may be tricky, as existing tasks associated with each OptimizationRecord
would need to be either altered or replaced with the new maxiter
.
Describe alternatives you've considered
Currently, we often re-submit the compute spec with a higher number of iterations specified on the dataset. This is rather wasteful, as it will re-compute for cases already completed in addition to those that haven't.
Additional context