def process_property(physical_property, **_):
"""Return a result as if the property had been successfully estimated."""
return_object = CalculationLayerResult()
return_object.physical_property = physical_property
return_object.calculated_property = physical_property
return return_object
def process_successful_property(physical_property, layer_directory, **_):
"""Return a result as if the property had been successfully estimated."""
dummy_data_directory = path.join(layer_directory, "good_dummy_data")
makedirs(dummy_data_directory, exist_ok=True)
dummy_stored_object = StoredSimulationData()
dummy_stored_object.substance = physical_property.substance
dummy_stored_object.thermodynamic_state = physical_property.thermodynamic_state
dummy_stored_object.property_phase = physical_property.phase
dummy_stored_object.force_field_id = ""
dummy_stored_object.coordinate_file_name = ""
dummy_stored_object.trajectory_file_name = ""
dummy_stored_object.statistics_file_name = ""
dummy_stored_object.statistical_inefficiency = 1.0
dummy_stored_object.number_of_molecules = 10
dummy_stored_object.source_calculation_id = ""
dummy_stored_object_path = path.join(layer_directory,
"good_dummy_data.json")
with open(dummy_stored_object_path, "w") as file:
json.dump(dummy_stored_object, file, cls=TypedJSONEncoder)
return_object = CalculationLayerResult()
return_object.physical_property = physical_property
return_object.data_to_store = [(dummy_stored_object_path,
dummy_data_directory)]
return return_object
def process_failed_property(physical_property, **_):
"""Return a result as if the property could not be estimated."""
return_object = CalculationLayerResult()
return_object.physical_property = physical_property
return_object.exceptions = [
EvaluatorException(message="Failure Message")
]
return return_object
def 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
-------
list of CalculationLayerResult
The calculation layer result objects.
"""
properties_by_id = {x.id: x for x in queued_properties}
results = []
for workflow_result in workflow_results:
calculation_result = CalculationLayerResult()
calculation_result.exceptions.extend(workflow_result.exceptions)
results.append(calculation_result)
if len(calculation_result.exceptions) > 0:
continue
physical_property = properties_by_id[workflow_result.workflow_id]
physical_property = copy.deepcopy(physical_property)
physical_property.source = provenance[physical_property.id]
physical_property.value = workflow_result.value.value
physical_property.uncertainty = workflow_result.value.error
if len(workflow_result.gradients) > 0:
physical_property.gradients = workflow_result.gradients
calculation_result.physical_property = physical_property
calculation_result.data_to_store.extend(
workflow_result.data_to_store)
return results
def test_serialize_layer_result():
"""Tests that the `CalculationLayerResult` can be properly
serialized and deserialized."""
dummy_result = CalculationLayerResult()
dummy_result.physical_property = create_dummy_property(Density)
dummy_result.exceptions = [EvaluatorException()]
dummy_result.data_to_store = [("dummy_object_path", "dummy_directory")]
dummy_result_json = json.dumps(dummy_result, cls=TypedJSONEncoder)
recreated_result = json.loads(dummy_result_json, cls=TypedJSONDecoder)
recreated_result_json = json.dumps(recreated_result, cls=TypedJSONEncoder)
assert recreated_result_json == dummy_result_json
def return_bad_result(physical_property, layer_directory, **_):
"""Return a result which leads to an unhandled exception."""
dummy_data_directory = path.join(layer_directory, "bad_dummy_data")
makedirs(dummy_data_directory, exist_ok=True)
dummy_stored_object = StoredSimulationData()
dummy_stored_object_path = path.join(layer_directory,
"bad_dummy_data.json")
with open(dummy_stored_object_path, "w") as file:
json.dump(dummy_stored_object, file, cls=TypedJSONEncoder)
return_object = CalculationLayerResult()
return_object.physical_property = physical_property
return_object.data_to_store = [(dummy_stored_object_path,
dummy_data_directory)]
return return_object