fix mismatch between pymatgen and atomate2 key for Clarke thermal con…#1448
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JaGeo merged 1 commit intomaterialsproject:mainfrom Mar 31, 2026
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…ductivity pymatgen's ElasticTensor.get_structure_property_dict() returns the key "clarke_thermalcond", while atomate2's DerivedProperties schema defines the field as "clark_thermalcond". No changes to underlying calculations -- only fixes serialization/schema alignment.
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Summary
Fix 1 -- This PR fixes an issue where
clark_thermalcondis alwaysNonein theelastic tensor workflow output.
pymatgen returns:
clarke_thermalcond(note the "e")atomate2 schema expects:
clark_thermalcond-- Standardize the field name to
clarke_thermalcondin atomate2Before a pull request can be merged, the following items must be checked:
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