Coefficient of Thermal Expansion Transformation¶

CTETransformation ¶

CTETransformation(temperatures: Sequence[float])

Copies the input structure once per requested temperature for CTE analysis.

Initializes the transformation object.

Parameters:

Name	Type	Description	Default
`temperatures`	`Sequence[float]`	Target temperatures in Kelvin.	required

Raises:

Type	Description
`ValueError`	If temperatures are empty, non-numeric, non-finite, or non-positive.

apply_transformation(
    structure: Structure | Atoms,
) -> dict[float, Structure]

Generate one structure copy per target temperature.

Parameters:

Name	Type	Description	Default
`structure`	`Structure \| Atoms`	Input structure for MD sampling.	required

Returns:

Type	Description
`dict[float, Structure]`	dict[float, Structure]: Mapping of temperature (K) to a copy of the input structure.