castep_outputs.processing.processing

Module to assist processing of parsed outputs.

Classes

AtomLabel(species, index[, tag, label])

Standard castep atom label.

class castep_outputs.processing.processing.AtomLabel(species: str, index: int, tag: str = '', label: str = '')

Bases: NamedTuple

Standard castep atom label.

Create new instance of AtomLabel(species, index, tag, label)

classmethod from_str(string)

Build a label from a key-string.

Parameters:

string (str) – String to parse.

Returns:

Processed string.

Return type:

AtomLabel

index: int

Index into positions block.

label: str

Overridden internal name via label.

species: str

Atom species.

tag: str

Extra tag information.