castep_outputs.processing.processing

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, index, tag='', label='')[source]#

Bases: NamedTuple

Standard castep atom label.

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

Parameters:

  • species (str)

  • index (int)

  • tag (str)

  • label (str)

classmethod from_str(string)[source]#

Build a label from a key-string.

Parameters:

string (str) – String to parse.

Returns:

Processed string.

Return type:

Self

index: int#

Index into positions block.

label: str#

Overridden internal name via label.

species: str#

Atom species.

tag: str#

Extra tag information.

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