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Update config.py
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wines1 authored Nov 17, 2024
1 parent 43fe46d commit b6f0bd9
Showing 1 changed file with 20 additions and 0 deletions.
20 changes: 20 additions & 0 deletions chipsff/config.py
Original file line number Diff line number Diff line change
Expand Up @@ -134,3 +134,23 @@ class CHIPSFFConfig(BaseSettings):
],
description="List of properties to calculate in the analysis"
)

scaling_test: Optional[bool] = Field(
default=False,
description="Whether to perform the scaling test"
)
scaling_numbers: Optional[List[int]] = Field(
default_factory=lambda: [1, 2, 3, 4, 5],
description="List of scaling factors for supercell sizes"
)
scaling_element: Optional[str] = Field(
default='Cu',
description="Element symbol to use for the scaling test"
)
scaling_calculators: Optional[List[str]] = Field(
default_factory=lambda: [],
description="List of calculator types to test in the scaling analysis"
)



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