ReweightingLayer

class openff.evaluator.layers.reweighting.ReweightingLayer[source]

A CalculationLayer which attempts to ‘reweight’ cached simulation data to evaluate the values of properties at states which have not previously been simulated directly, but where simulations at similar states have been run previously.

__init__()

Methods

__init__()

required_schema_type()

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 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