def test_weight_filter_apply_no_toolkit():
"""
Make sure an error is raised when we try to filter by weight but have no toolkit to do it.
"""
with pytest.raises(ModuleNotFoundError):
weight = workflow_components.MolecularWeightFilter()
molecules = get_tautomers()
_ = weight.apply(molecules=molecules,
toolkit_registry=ToolkitRegistry(),
processors=1)
def test_weight_filter_validator():
"""
Make sure the weight filter simple validators work.
"""
weight = workflow_components.MolecularWeightFilter()
weight.minimum_weight = 0.0
assert weight.minimum_weight == 0
assert "openff-toolkit" in weight.provenance(GLOBAL_TOOLKIT_REGISTRY)
def test_weight_filter_apply():
"""
Make sure the weight filter returns molecules within the limits.
"""
weight = workflow_components.MolecularWeightFilter()
weight.minimum_weight = 0
weight.maximum_weight = 80
molecules = get_tautomers()
result = weight.apply(molecules, processors=1)
assert result.n_molecules == 14
assert result.n_filtered == 36
def test_weight_filter_apply(toolkits):
"""
Make sure the weight filter returns molecules within the limits. As the backend function choice is handled by qcsubmit
we should test both options.
"""
weight = workflow_components.MolecularWeightFilter()
weight.minimum_weight = 0
weight.maximum_weight = 80
molecules = get_tautomers()
result = weight.apply(molecules, processors=1, toolkit_registry=toolkits)
assert result.n_molecules == 14
assert result.n_filtered == 36
def test_factory_round_trip(file_type, tmpdir):
"""
Test round tripping a factory to file with a workflow.
"""
with tmpdir.as_cwd():
factory = BasicDatasetFactory(driver="energy", maxiter=1)
efilter = workflow_components.ElementFilter()
weight = workflow_components.MolecularWeightFilter()
conformer = workflow_components.StandardConformerGenerator()
factory.add_workflow_components(efilter, weight, conformer)
file_name = "test." + file_type
factory.export(file_name)
factory2 = BasicDatasetFactory.from_file(file_name)
assert factory2.driver == factory.driver
assert factory2.workflow == factory.workflow
def test_get_wrokflow_component(factory_type):
"""
Test retrieving a workflow component.
"""
factory = factory_type()
efilter = workflow_components.ElementFilter()
weight = workflow_components.MolecularWeightFilter()
conformer = workflow_components.StandardConformerGenerator()
components = [efilter, weight, conformer]
factory.add_workflow_component(components)
for component in components:
assert factory.get_workflow_component(component.component_name) == component
def test_adding_multipule_workflow_components(factory_type):
"""
Test adding a list of workflow components.
"""
factory = factory_type()
efilter = workflow_components.ElementFilter()
weight = workflow_components.MolecularWeightFilter()
conformer = workflow_components.StandardConformerGenerator()
components = [efilter, weight, conformer]
factory.add_workflow_component(components)
assert len(factory.workflow) == 3
for component in components:
assert component.component_name in factory.workflow
def test_remove_workflow_componet(factory_type):
"""
Test removing a workflow component through the API.
"""
factory = factory_type()
efilter = workflow_components.ElementFilter()
weight = workflow_components.MolecularWeightFilter()
conformer = workflow_components.StandardConformerGenerator()
components = [efilter, weight, conformer]
factory.add_workflow_component(components)
assert len(factory.workflow) == 3
for component in components:
factory.remove_workflow_component(component.component_name)
assert factory.workflow == {}
def test_clear_workflow(factory_type):
"""
Test clearing out the workflow.
"""
factory = factory_type()
efilter = workflow_components.ElementFilter()
weight = workflow_components.MolecularWeightFilter()
conformer = workflow_components.StandardConformerGenerator()
components = [efilter, weight, conformer]
factory.add_workflow_component(components)
factory.clear_workflow()
assert factory.workflow == {}
factory.add_workflow_component(components)
factory.workflow = {}
assert factory.workflow == {}