def test_nested_input():
dummy_schema = WorkflowSchema()
dict_protocol = DummyInputOutputProtocol('dict_protocol')
dict_protocol.input_value = {'a': ThermodynamicState(temperature=1*unit.kelvin)}
dummy_schema.protocols[dict_protocol.id] = dict_protocol.schema
quantity_protocol = DummyInputOutputProtocol('quantity_protocol')
quantity_protocol.input_value = ProtocolPath('output_value[a].temperature', dict_protocol.id)
dummy_schema.protocols[quantity_protocol.id] = quantity_protocol.schema
dummy_schema.validate_interfaces()
dummy_property = create_dummy_property(Density)
dummy_workflow = Workflow(dummy_property, {})
dummy_workflow.schema = dummy_schema
with tempfile.TemporaryDirectory() as temporary_directory:
workflow_graph = WorkflowGraph(temporary_directory)
workflow_graph.add_workflow(dummy_workflow)
dask_local_backend = DaskLocalCluster(1, ComputeResources(1))
dask_local_backend.start()
results_futures = workflow_graph.submit(dask_local_backend)
assert len(results_futures) == 1
result = results_futures[0].result()
assert isinstance(result, CalculationLayerResult)
def test_simple_workflow_graph_with_groups():
dummy_schema = WorkflowSchema()
dummy_protocol_a = DummyInputOutputProtocol('protocol_a')
dummy_protocol_a.input_value = EstimatedQuantity(1 * unit.kelvin, 0.1 * unit.kelvin, 'dummy_source')
dummy_protocol_b = DummyInputOutputProtocol('protocol_b')
dummy_protocol_b.input_value = ProtocolPath('output_value', dummy_protocol_a.id)
conditional_group = ConditionalGroup('conditional_group')
conditional_group.add_protocols(dummy_protocol_a, dummy_protocol_b)
condition = ConditionalGroup.Condition()
condition.right_hand_value = 2*unit.kelvin
condition.type = ConditionalGroup.ConditionType.LessThan
condition.left_hand_value = ProtocolPath('output_value.value', conditional_group.id,
dummy_protocol_b.id)
conditional_group.add_condition(condition)
dummy_schema.protocols[conditional_group.id] = conditional_group.schema
dummy_schema.final_value_source = ProtocolPath('output_value', conditional_group.id,
dummy_protocol_b.id)
dummy_schema.validate_interfaces()
dummy_property = create_dummy_property(Density)
dummy_workflow = Workflow(dummy_property, {})
dummy_workflow.schema = dummy_schema
with tempfile.TemporaryDirectory() as temporary_directory:
workflow_graph = WorkflowGraph(temporary_directory)
workflow_graph.add_workflow(dummy_workflow)
dask_local_backend = DaskLocalCluster(1, ComputeResources(1))
dask_local_backend.start()
results_futures = workflow_graph.submit(dask_local_backend)
assert len(results_futures) == 1
result = results_futures[0].result()
assert isinstance(result, CalculationLayerResult)
assert result.calculated_property.value == 1 * unit.kelvin
def test_base_layer():
properties_to_estimate = [
create_dummy_property(Density),
create_dummy_property(Density)
]
dummy_options = PropertyEstimatorOptions()
request = PropertyEstimatorServer.ServerEstimationRequest(
estimation_id=str(uuid.uuid4()),
queued_properties=properties_to_estimate,
options=dummy_options,
force_field_id='')
with tempfile.TemporaryDirectory() as temporary_directory:
with temporarily_change_directory(temporary_directory):
# Create a simple calculation backend to test with.
test_backend = DaskLocalCluster()
test_backend.start()
# Create a simple storage backend to test with.
test_storage = LocalFileStorage()
layer_directory = 'dummy_layer'
makedirs(layer_directory)
def dummy_callback(returned_request):
assert len(returned_request.estimated_properties) == 1
assert len(returned_request.exceptions) == 2
dummy_layer = DummyCalculationLayer()
dummy_layer.schedule_calculation(test_backend, test_storage,
layer_directory, request,
dummy_callback, True)