Allow HIPNN to work with ASE Mixing Calculators #8
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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
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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