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Check the pydantic errors on the workflows
Locally everything passes, not sure what the error is about
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src/atomate2/aims/schemas/calculation.py

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@@ -135,7 +135,9 @@ class CalculationOutput(BaseModel):
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description="Forces acting on each atom for each structure in the output file",
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)
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stress: Matrix3D = Field(None, description="The stress on the cell")
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stresses: List[Matrix3D] = Field(None, description="The atomic virial stresses")
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stresses: Union[List[Matrix3D], None] = Field(
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None, description="The atomic virial stresses"
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)
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is_metal: bool = Field(None, description="Whether the system is metallic")
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bandgap: float = Field(None, description="The band gap from the calculation in eV")
@@ -190,6 +192,7 @@ def from_aims_output(
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stresses = None
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if output.stresses is not None:
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print("\n\n", output.stresses, "\n\n")
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stresses = [
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voigt_6_to_full_3x3_stress(st).tolist() for st in output.stresses
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]

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