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src/atomate2/aims/schemas
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lines changed Original file line number Diff line number Diff line change @@ -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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