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Merge pull request #5 from orionarcher/ase_fixes_2
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Add dict to ionic_steps typing to accommodate blob storage object
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esoteric-ephemera authored Aug 23, 2024
2 parents 8d85829 + bcd23f4 commit 73caa68
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions src/atomate2/ase/schemas.py
Original file line number Diff line number Diff line change
Expand Up @@ -69,7 +69,7 @@ class AseResult(BaseModel):
)

elapsed_time: Optional[float] = Field(
None, description="The time taken to run the calculation in seconds."
None, description="The time taken to run the ASE calculation in seconds."
)

def __getitem__(self, name: str) -> Any:
Expand Down Expand Up @@ -145,12 +145,12 @@ class OutputDoc(AseBaseModel):
None, description="The stress on the cell in units of kbar (in Voigt notation)."
)

ionic_steps: list[IonicStep] = Field(
ionic_steps: Union[list[IonicStep], dict] = Field(
None, description="Step-by-step trajectory of the relaxation."
)

elapsed_time: Optional[float] = Field(
None, description="The time taken to run the calculation in seconds."
None, description="The time taken to run the ASE calculation in seconds."
)

n_steps: int = Field(
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