Fix #382 (#384)

docs/releasehistory.rst

@@ -15,6 +15,7 @@ Bugfixes
 """"""""
 
 * PR `#375 <https://github.com/openforcefield/openff-evaluator/pull/375>`_: Fix #374 - import from collections.abc
+* PR `#384 <https://github.com/openforcefield/openff-evaluator/pull/384>`_: Fix #382 - Default keyword arguments result in error
 * PR `#387 <https://github.com/openforcefield/openff-evaluator/pull/387>`_: Fix #380 - Recursion error in local file storage
 
 New Features

openff/evaluator/tests/test_workflow/test_workflow.py

@@ -1,9 +1,11 @@
 """
 Units tests for openff.evaluator.layers.simulation
 """
+import math
 import os
 import tempfile
 
+import numpy
 import pytest
 from openff.toolkit.typing.engines.smirnoff import ForceField
 
@@ -12,9 +14,11 @@
 from openff.evaluator.backends import ComputeResources
 from openff.evaluator.backends.dask import DaskLocalCluster
 from openff.evaluator.forcefield import ParameterGradientKey, SmirnoffForceFieldSource
+from openff.evaluator.properties import Density
 from openff.evaluator.protocols.groups import ConditionalGroup
 from openff.evaluator.protocols.miscellaneous import DummyProtocol
 from openff.evaluator.substances import Substance
+from openff.evaluator.tests.utils import create_dummy_property
 from openff.evaluator.thermodynamics import ThermodynamicState
 from openff.evaluator.workflow import (
     ProtocolGroup,
@@ -313,3 +317,18 @@ def test_find_relevant_gradient_keys(tmpdir):
 
     assert len(gradient_keys) == len(expected_gradient_keys)
     assert {*gradient_keys} == expected_gradient_keys
+
+
+def test_generate_default_metadata_defaults():
+    dummy_property = create_dummy_property(Density)
+    dummy_forcefield = "smirnoff99Frosst-1.1.0.offxml"
+
+    data = Workflow.generate_default_metadata(dummy_property, dummy_forcefield)
+
+    assert data["parameter_gradient_keys"] == []
+    assert numpy.isclose(
+        data["target_uncertainty"], math.inf * unit.gram / unit.milliliter
+    )
+    assert numpy.isclose(
+        data["per_component_uncertainty"], math.inf * unit.gram / unit.milliliter
+    )

openff/evaluator/workflow/workflow.py

@@ -622,7 +622,7 @@ def _find_relevant_gradient_keys(
     def generate_default_metadata(
         physical_property,
         force_field_path,
-        parameter_gradient_keys=None,
+        parameter_gradient_keys=UNDEFINED,
         target_uncertainty=None,
     ):
         """Generates the default global metadata dictionary.
@@ -1100,7 +1100,6 @@ def _store_output_data(
         output_to_store,
         results_by_id,
     ):
-
         """Collects all of the simulation to store, and saves it into a directory
         whose path will be passed to the storage backend to process.