SimulationLayer¶

class openff.evaluator.layers.simulation.SimulationLayer[source]¶

A calculation layer which employs molecular simulation to estimate sets of physical properties.

__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.
`workflow_to_layer_result`(queued_properties, …)	Converts a list of WorkflowResult to a list of CalculationLayerResult objects.

classmethod required_schema_type()[source]¶

Returns the type of CalculationLayerSchema required by this layer.

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.

static workflow_to_layer_result(queued_properties, provenance, workflow_results, **_)¶

Converts a list of WorkflowResult to a list of CalculationLayerResult objects.

Parameters

queued_properties (list of PhysicalProperty) – The properties being estimated by this layer
provenance (dict of str and str) – The provenance of each property.
workflow_results (list of WorkflowResult) – The results of each workflow.

Returns

The calculation layer result objects.

Return type

list of CalculationLayerResult