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[SUGGESTION] berny procedure engine specification change #302
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Actually, perhaps the confusion (for me) around where the "program" is defined would be better addressed by this proposal instead, which seeks to improve a few of the issues I came across while implementing various procedures. MolSSI/QCElemental#264 |
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Is your feature request related to a problem? Please describe.
The
BernyProcedure
currently gets the compute engine to use from the keywords dictionary used to define keywords for the optimization procedure. I think it would be cleaner to get the engine value from the specification of the compute model instead. This would keep all keywords related to the compute engine in one dictionary, and all keywords related to the optimization in the other keywords dictionary.The way it currently is
Then this line gets the "program" keyword to get a compute engine.
Describe the solution you'd like
Change this line as follows:
Current:
Desired:
Since geometric uses a different (internal) mechanism for accessing compute engines, this change would only affect the
BernyProcedure
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