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Update CurationWorkflowSchema test #684

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3341b85
update test
lilyminium Jul 31, 2025
0612f1a
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 31, 2025
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23 changes: 23 additions & 0 deletions openff/evaluator/_tests/test_datasets/test_curation/test_workflow.py
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Original file line number Diff line number Diff line change
Expand Up @@ -10,8 +10,14 @@
)
from openff.evaluator.datasets.curation.components.filtering import (
FilterByPressureSchema,
FilterBySubstancesSchema,
FilterByTemperatureSchema,
)
from openff.evaluator.datasets.curation.components.selection import (
SelectDataPointsSchema,
State,
TargetState,
)
from openff.evaluator.datasets.curation.workflow import (
CurationWorkflow,
CurationWorkflowSchema,
Expand Down Expand Up @@ -71,12 +77,29 @@ def data_set(data_frame: pandas.DataFrame) -> PhysicalPropertyDataSet:
def test_workflow_data_frame(data_frame):
"""Test that a simple curation workflow can be applied to a data frame."""

TARGET_STATES = [
TargetState(
property_types=[
("Density", 1),
],
states=[
State(
temperature=298.15,
pressure=101.325,
mole_fractions=(1.0,),
),
],
),
]

schema = CurationWorkflowSchema(
component_schemas=[
FilterByTemperatureSchema(
minimum_temperature=290.0, maximum_temperature=300.0
),
FilterByPressureSchema(minimum_pressure=101.3, maximum_pressure=101.4),
SelectDataPointsSchema(target_states=TARGET_STATES),
FilterBySubstancesSchema(substances_to_exclude=[("O",)]),
]
)

Expand Down
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