OpenFF Evaluator documentation

openff-evaluator

register_calculation_schema

openff.evaluator.layers.register_calculation_schema(property_class, layer_class, schema)

Registers the default calculation schema to use when estimating a class of properties (e.g. Density) with a specific calculation layer (e.g. the SimulationLayer).

Parameters

• property_class (type of PhysicalProperty) – The class of properties to associate with the specified calculation_layer and property_class.

• layer_class (type of CalculationLayer) – The calculation layer to associate the schema with.

• schema (CalculationLayerSchema or Callable[[CalculationLayerSchema], CalculationLayerSchema]) – Either the calculation schema to use, or a function which will create the schema from an existing CalculationLayerSchema.