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Allow HIPNN to work with ASE Mixing Calculators #8

Merged
merged 1 commit into from
Jul 22, 2022
Merged

Allow HIPNN to work with ASE Mixing Calculators #8

merged 1 commit into from
Jul 22, 2022

Commits on Jun 30, 2022

  1. Allow HIPNN to work with ASE Mixing Calculators 

    Four additions:
Imported Calculator from ase.calculators.calculator (base Calculator class for ASE).
Made HippynnCalculator inherit Calculator. Strangely, although HippynnCalculator already inherits interface.Calculator, this appears to be the incorrect class, and when running a LinearCombinationCalculator for example, it will say it must inherit Calculator as defined in ase.calculators.calculator.
In the __init__ function for HippynnCalculator, manually added the property "energy" to self.implemented_properties
In the calculate function in HippynnCalculator, add key in self.results, "energy", and set it equal to self.results["potential_energy"]

Added comments on each line added stating that each change is required for using ASE Mixing Calculators
    @MChigaev
    MChigaev authored Jun 30, 2022
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