switch from calc.get_property to calc.results.get #359
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bernstei
reviewed
Jul 17, 2025
Contributor
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One possible typo in the error message, otherwise I'm happy with it |
Contributor
Author
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That's a typo.. Great, thanks for having a look! |
Contributor
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I'll merge as soon as the tests pass |
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After all, I think this should be
calc.results.get, notcalc.get_property. If nopropertiesare given, that defaults to all of the standard properties incalc.results, so a direct.getis more straightforward. That's what happens incalc.get_property(name, allow_calculation=False)anyway, but it also checks if the property is incalc.implemented_properties. And calculators aren't consistent about that, e.g.free_energyis incalc.results, but not incalc.implemented_propertiesfor xtb.implemented_propertiesdon't matter if we usecalc.results.getinstead.