WorkflowCalculationLayer

class openff.evaluator.layers.workflow.WorkflowCalculationLayer[source]

An calculation layer which uses the built-in workflow framework to estimate sets of physical properties.

__init__()

Methods

__init__()

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.

static workflow_to_layer_result(queued_properties, provenance, workflow_results, **_)[source]

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

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.