atomate2.common.schemas.phonons

Schemas for phonon documents.

Functions

get_factor

Get the frequency conversion factor to THz for each code.

Classes

ForceConstants

A force constants class.

PhononBSDOSDoc

Collection of all data produced by the phonon workflow.

PhononComputationalSettings

Collection to store computational settings for the phonon computation.

PhononJobDirs

Collection to save all job directories relevant for the phonon run.

PhononUUIDs

Collection to save all uuids connected to the phonon run.

ThermalDisplacementData

Collection to store information on the thermal displacement matrices.

VaspToTHz

Convert a string or number to a floating point number, if possible.

omegaToTHz

Convert a string or number to a floating point number, if possible.