shnitsel.units.defaults

Functions

get_default_input_attributes(kind[, loading_parameters])

Function to get the default attribute setup to read input from a certain file format.

Module Contents

get_default_input_attributes(kind, loading_parameters=None)

Function to get the default attribute setup to read input from a certain file format.

Used to set descriptions, long names, unit dimensions and unit names.

Parameters:

  • kind (Literal["sharc", "newtonx", "ase", "pyrai2md"]) – The kind of input format to get default settings for

  • loading_parameters (LoadingParameters | None, optional) – User-provided overrides for default setup. Defaults to None.

Returns:

The resulting set of attributes for each individual supported observable in a dataset.

Return type:

Dict[str, Dict[str, str]]