CalculationLayer

class openff.evaluator.layers.CalculationLayer

An abstract representation of a calculation layer whose goal is to estimate a set of physical properties using a single approach, such as a layer which employs direct simulations to estimate properties, or one which reweights cached simulation data to the same end.

__init__()

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__	Initialize self.
required_schema_type()	Returns the type of CalculationLayerSchema required by this layer.
schedule_calculation(calculation_backend, …)	Submit the proposed calculation to the backend of choice.

abstract classmethod required_schema_type()

Returns the type of CalculationLayerSchema required by this layer.

Returns

The required schema type.

Return type

type of CalculationLayerSchema

classmethod schedule_calculation(calculation_backend, storage_backend, layer_directory, batch, callback, synchronous=False)

Submit the proposed calculation to the backend of choice.

Parameters

• calculation_backend (CalculationBackend) – The backend to the submit the calculations to.

• storage_backend (StorageBackend) – The backend used to store / retrieve data from previous calculations.

• layer_directory (str) – The directory in which to store all temporary calculation data from this layer.

• batch (Batch) – The batch of properties to estimate with the layer.

• callback (function) – The function to call when the backend returns the results (or an error).

• synchronous (bool) – If true, this function will block until the calculation has completed. This is mainly intended for debugging purposes.