External Naming

Functions to handle the conversion between external and internal naming conventions.

metatrain.utils.external_naming.to_external_name(internal_name: str, quantities: Dict[str, ModelOutput]) → str

Converts internal names to external names.

Very often, the “common” names for quantities are different from the internal names used in the code. Two important examples are forces and virials, which are referred to as energy_positions_gradients and energy_strain_gradients, respectively, in the code. This function converts an internal name to an external name.

Parameters:

• internal_name (str) – An internal name to convert.

• quantities (Dict[str, ModelOutput]) – A dictionary of physical quantities, either as TargetInfo objects or as ModelOutput objects.

Returns:

The name for external use.

Return type:

str

metatrain.utils.external_naming.to_internal_name(external_name: str) → str

Converts an external names to internal names.

This function is the inverse of to_external_names().

Parameters:

• external_names – A list of names to convert.

• external_name (str)

Returns:

The list of names for internal use.

Return type:

str