aiida_phonopy.calculations.phonopy

CalcJob for phonopy post-processing.

Module Contents

Classes

PhonopyCalculation

Base CalcJob implementation for Phonopy post-processing.

Functions

get_default_metadata_options()

Get a default metadata option for Phonopy calculation.

aiida_phonopy.calculations.phonopy.get_default_metadata_options()

Get a default metadata option for Phonopy calculation.

class aiida_phonopy.calculations.phonopy.PhonopyCalculation(*args, **kwargs)

Bases: aiida.engine.CalcJob

Base CalcJob implementation for Phonopy post-processing.

_OUTPUTS

_INPUT_FORCE_CONSTANTS = 'force_constants.hdf5'

_DEFAULT_INPUT_FILE = 'aiida.in'

_DEFAULT_OUTPUT_FILE = 'aiida.out'

_DEFAULT_PHONOPY_FILE = 'phonopy.yaml'

_INPUT_SUBFOLDER = './'

_OUTPUT_SUBFOLDER = './'

_AVAILABLE_TAGS

_BLOCKED_TAGS = ['DIM', 'ATOM_NAME', 'MASS', 'MAGMOM', 'CREATE_DISPLACEMENTS', 'DISPLACEMENT_DISTANCE', 'DIAG',...

classmethod define(spec)

Define inputs, outputs, and outline.

classmethod _validate_parameters(value, _)

Validate the parameters input namespace.

prepare_for_submission(folder)

Prepare the calculation job for submission by transforming input nodes into input files.

In addition to the input files being written to the sandbox folder, a CalcInfo instance will be returned that contains lists of files that need to be copied to the remote machine before job submission, as well as file lists that are to be retrieved after job completion.

Parameters:

folder – a sandbox folder to temporarily write files on disk.

Returns:

CalcInfo instance.

_get_p2s_map()

Get the primitive to supercell map.

write_phonopy_info(folder)

Write in folder the phonopy.yaml file.

write_force_constants(folder)

Write in folder the force constants file.

write_calculation_input(folder, parameters: dict, filename: str)

Write in folder the input file containing the information regarding the calculation.