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 = DummyEstimatedQuantityProtocol('protocol_a')
dummy_protocol_a.input_value = EstimatedQuantity(1 * unit.kelvin,
0.1 * unit.kelvin,
'dummy_source')
dummy_protocol_b = DummyEstimatedQuantityProtocol('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 = DaskLocalClusterBackend(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_cloned_schema_merging_simulation(registered_property_name,
available_layer):
"""Tests that two, the exact the same, calculations get merged into one
by the `WorkflowGraph`."""
registered_property = registered_properties[registered_property_name]
substance = Mixture()
substance.add_component('C', 1.0)
dummy_property = create_dummy_property(registered_property)
workflow_schema = dummy_property.get_default_workflow_schema(
available_layer, PropertyWorkflowOptions())
if workflow_schema is None:
return
global_metadata = create_dummy_metadata(dummy_property, available_layer)
workflow_a = Workflow(dummy_property, global_metadata)
workflow_a.schema = workflow_schema
workflow_b = Workflow(dummy_property, global_metadata)
workflow_b.schema = workflow_schema
workflow_graph = WorkflowGraph()
workflow_graph.add_workflow(workflow_a)
workflow_graph.add_workflow(workflow_b)
ordered_dict_a = OrderedDict(sorted(workflow_a.dependants_graph.items()))
ordered_dict_b = OrderedDict(sorted(workflow_b.dependants_graph.items()))
merge_order_a = graph.topological_sort(ordered_dict_a)
merge_order_b = graph.topological_sort(ordered_dict_b)
assert len(workflow_graph._protocols_by_id) == len(workflow_a.protocols)
for protocol_id in workflow_a.protocols:
assert protocol_id in workflow_graph._protocols_by_id
for protocol_id_A, protocol_id_B in zip(merge_order_a, merge_order_b):
assert protocol_id_A == protocol_id_B
assert workflow_a.protocols[protocol_id_A].schema.json() == \
workflow_b.protocols[protocol_id_B].schema.json()
def test_density_dielectric_merging():
substance = Mixture()
substance.add_component('C', 1.0)
density = Density(thermodynamic_state=ThermodynamicState(
temperature=298 * unit.kelvin, pressure=1 * unit.atmosphere),
phase=PropertyPhase.Liquid,
substance=substance,
value=10 * unit.gram / unit.mole,
uncertainty=1 * unit.gram / unit.mole)
dielectric = DielectricConstant(thermodynamic_state=ThermodynamicState(
temperature=298 * unit.kelvin, pressure=1 * unit.atmosphere),
phase=PropertyPhase.Liquid,
substance=substance,
value=10 * unit.gram / unit.mole,
uncertainty=1 * unit.gram / unit.mole)
density_schema = density.get_default_workflow_schema(
'SimulationLayer', PropertyWorkflowOptions())
dielectric_schema = dielectric.get_default_workflow_schema(
'SimulationLayer', PropertyWorkflowOptions())
density_metadata = Workflow.generate_default_metadata(
density, get_data_filename('forcefield/smirnoff99Frosst.offxml'),
PropertyEstimatorOptions())
dielectric_metadata = Workflow.generate_default_metadata(
density, get_data_filename('forcefield/smirnoff99Frosst.offxml'),
PropertyEstimatorOptions())
density_workflow = Workflow(density, density_metadata)
density_workflow.schema = density_schema
dielectric_workflow = Workflow(dielectric, dielectric_metadata)
dielectric_workflow.schema = dielectric_schema
workflow_graph = WorkflowGraph('')
workflow_graph.add_workflow(density_workflow)
workflow_graph.add_workflow(dielectric_workflow)
merge_order_a = graph.topological_sort(density_workflow.dependants_graph)
merge_order_b = graph.topological_sort(
dielectric_workflow.dependants_graph)
for protocol_id_A, protocol_id_B in zip(merge_order_a, merge_order_b):
if protocol_id_A.find('extract_traj') < 0 and protocol_id_A.find(
'extract_stats') < 0:
assert density_workflow.protocols[protocol_id_A].schema.json() == \
dielectric_workflow.protocols[protocol_id_B].schema.json()
else:
assert density_workflow.protocols[protocol_id_A].schema.json() != \
dielectric_workflow.protocols[protocol_id_B].schema.json()
def test_simple_workflow_graph():
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_schema.protocols[dummy_protocol_a.id] = dummy_protocol_a.schema
dummy_protocol_b = DummyInputOutputProtocol('protocol_b')
dummy_protocol_b.input_value = ProtocolPath('output_value', dummy_protocol_a.id)
dummy_schema.protocols[dummy_protocol_b.id] = dummy_protocol_b.schema
dummy_schema.final_value_source = ProtocolPath('output_value', 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