castep_outputs.parsers.bands_file_parser

Parse castep .bands files.

Functions

parse_bands_file(bands_file)

Parse castep .bands file.

Classes

BandsFileInfo
BandsQData	Per k-point info of band.

class castep_outputs.parsers.bands_file_parser.BandsFileInfo

Bases: dict

class castep_outputs.parsers.bands_file_parser.BandsQData

Bases: TypedDict

Per k-point info of band.

band: ThreeVector

List of band eigenvalues.

band_down: ThreeVector

List of eigenvalues for down component of band.

band_up: ThreeVector

List of eigenvalues for up component of band.

qpt: ThreeVector

Position in space.

spin_comp: int

Current spin component.

weight: float

K point weight.

castep_outputs.parsers.bands_file_parser.parse_bands_file(bands_file)

Parse castep .bands file.

Parameters:

bands_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

BandsFileInfo