add support for arbitrary results from Calculator
It is sometimes useful for calculators to return results that are not defined in calculator.py::all_properties
, and it would be nice if this were standardized (so it could be cloned to a SinglePointCalculator, for example, or written in an extxyz file).
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does this generally seem OK, or a bad idea for some reason?
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What about defining
Calculator.extra_results = { 'config' : { dict of per-config results }, 'atoms : {dict of per atom results } }
to contain this information? It would be analogous to theCalculator.results
dict, but without the specificget_*
methods, since its keys are not from a specific list.