castep_outputs.parsers.phonon_file_parser

Parse castep .phonon files.

Functions

parse_phonon_file(phonon_file)

Parse castep .phonon file.

Classes

PhononFileInfo	Full phonon file information.
PhononFileQPoint	Q-point info from a phonon file.

class castep_outputs.parsers.phonon_file_parser.PhononFileInfo

Bases: dict

Full phonon file information.

branches: int

Number of phonon branches.

ions: int

Number of ions in system.

qpts: list[PhononFileQPoint]

Per Q-point information.

wavevectors: int

Number of wavevectors in calculation.

class castep_outputs.parsers.phonon_file_parser.PhononFileQPoint

Bases: dict

Q-point info from a phonon file.

dir: ThreeVector

Direction to next Q-point

eigenvalues: list[float]

Eigenvalues of Q-point.

eigenvectors: list[ComplexThreeVector]

Eigenvectors of Q-point.

castep_outputs.parsers.phonon_file_parser.parse_phonon_file(phonon_file)

Parse castep .phonon file.

Parameters:

phonon_file (TextIO) – A handle to a CASTEP .phonon file.

Returns:

Parsed data.

Return type:

PhononFileInfo