openff.evaluator.layers.register_calculation_schema(property_class, layer_class, schema)[source]

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).

  • 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.