Index

_

__version__ (in module aiida_phonopy) _AVAILABLE_TAGS (aiida_phonopy.calculations.phonopy.PhonopyCalculation attribute) _BLOCKED_TAGS (aiida_phonopy.calculations.phonopy.PhonopyCalculation attribute) _case_transform_dict() (in module aiida_phonopy.utils.mapping) _DEFAULT_INPUT_FILE (aiida_phonopy.calculations.phonopy.PhonopyCalculation attribute) _DEFAULT_OUTPUT_FILE (aiida_phonopy.calculations.phonopy.PhonopyCalculation attribute) _DEFAULT_PHONOPY_FILE (aiida_phonopy.calculations.phonopy.PhonopyCalculation attribute) _ENABLED_DISPLACEMENT_GENERATOR_FLAGS (aiida_phonopy.workflows.phonopy.PhonopyWorkChain attribute) _ENABLED_FC_OPTIONS_FLAGS (aiida_phonopy.workflows.phonopy.PhonopyWorkChain attribute) _get_p2s_map() (aiida_phonopy.calculations.phonopy.PhonopyCalculation method) (aiida_phonopy.parsers.phonopy.PhonopyParser method) _get_phonopy_atoms_unitcell() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _get_valid_matrix() (in module aiida_phonopy.data.raw) _if_can_modify() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _INPUT_FORCE_CONSTANTS (aiida_phonopy.calculations.phonopy.PhonopyCalculation attribute) _INPUT_SUBFOLDER (aiida_phonopy.calculations.phonopy.PhonopyCalculation attribute) _lowercase_dict() (in module aiida_phonopy.utils.mapping) _OUTPUT_SUBFOLDER (aiida_phonopy.calculations.phonopy.PhonopyCalculation attribute) _OUTPUTS (aiida_phonopy.calculations.phonopy.PhonopyCalculation attribute) _serialize() (in module aiida_phonopy.data.preprocess) _set_displacements() (aiida_phonopy.data.preprocess.PreProcessData method) (aiida_phonopy.data.PreProcessData method), [1]

_set_distinguish_kinds() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _set_is_symmetry() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _set_kinds_map() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _set_phonopy_version() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _set_primitive_matrix() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _set_supercell_matrix() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _set_symbols_and_names() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _set_symprec() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _set_unitcell_attributes() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] _uppercase_dict() (in module aiida_phonopy.utils.mapping) _validate_displacements() (aiida_phonopy.workflows.phonopy.PhonopyWorkChain class method) _validate_fc_options() (aiida_phonopy.workflows.phonopy.PhonopyWorkChain class method) _validate_parameters() (aiida_phonopy.calculations.phonopy.PhonopyCalculation class method)

A

aiida_phonopy module aiida_phonopy.calculations module aiida_phonopy.calculations.functions module aiida_phonopy.calculations.functions.data_utils module aiida_phonopy.calculations.functions.link_structures module aiida_phonopy.calculations.phonopy module aiida_phonopy.data module aiida_phonopy.data.force_constants module aiida_phonopy.data.phonopy module aiida_phonopy.data.preprocess module aiida_phonopy.data.raw module

aiida_phonopy.parsers module aiida_phonopy.parsers.base module aiida_phonopy.parsers.phonopy module aiida_phonopy.parsers.raw_parsers module aiida_phonopy.parsers.raw_parsers.phonopy module aiida_phonopy.utils module aiida_phonopy.utils.mapping module aiida_phonopy.utils.resources module aiida_phonopy.workflows module aiida_phonopy.workflows.phonopy module

B

born_charges (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2]

C

CalcfunctionMixin (class in aiida_phonopy.calculations.functions.data_utils) calcfunctions (aiida_phonopy.data.preprocess.PreProcessData property) (aiida_phonopy.data.PreProcessData property), [1]

cell (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2]

D

define() (aiida_phonopy.calculations.phonopy.PhonopyCalculation class method) (aiida_phonopy.workflows.phonopy.PhonopyWorkChain class method) dielectric (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2] displacement_dataset (aiida_phonopy.data.preprocess.PreProcessData property) (aiida_phonopy.data.PreProcessData property), [1]

displacements (aiida_phonopy.data.preprocess.PreProcessData property) (aiida_phonopy.data.PreProcessData property), [1] distinguish_kinds (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2]

E

emit_logs() (aiida_phonopy.parsers.base.Parser method)

exit() (aiida_phonopy.parsers.base.Parser method)

F

file_opener() (in module aiida_phonopy.parsers.phonopy) force_constants (aiida_phonopy.data.force_constants.ForceConstantsData property) (aiida_phonopy.data.ForceConstantsData property) ForceConstantsData (class in aiida_phonopy.data) (class in aiida_phonopy.data.force_constants)

forces (aiida_phonopy.data.phonopy.PhonopyData property) (aiida_phonopy.data.PhonopyData property) forces_index (aiida_phonopy.data.phonopy.PhonopyData property) (aiida_phonopy.data.PhonopyData property)

G

generate_displacement_dataset() (aiida_phonopy.data.preprocess.PreProcessData method) (aiida_phonopy.data.PreProcessData method), [1] generate_phonopy_data() (aiida_phonopy.calculations.functions.data_utils.CalcfunctionMixin method) (in module aiida_phonopy.calculations.functions.data_utils) generate_preprocess_data() (aiida_phonopy.data.preprocess.PreProcessData static method) (aiida_phonopy.data.PreProcessData static method), [1] (in module aiida_phonopy.calculations.functions.data_utils) get_cells_mappings() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] get_default_metadata_options() (in module aiida_phonopy.calculations.phonopy) get_default_options() (in module aiida_phonopy.utils.resources) get_displacements() (aiida_phonopy.calculations.functions.data_utils.CalcfunctionMixin method) (aiida_phonopy.data.preprocess.PreProcessData method) (aiida_phonopy.data.PreProcessData method), [1] (in module aiida_phonopy.calculations.functions.data_utils) get_expected_filenames_keys() (aiida_phonopy.parsers.phonopy.PhonopyParser method) get_logging_container() (in module aiida_phonopy.utils.mapping) get_phonopy_instance() (aiida_phonopy.data.force_constants.ForceConstantsData method) (aiida_phonopy.data.ForceConstantsData method) (aiida_phonopy.data.phonopy.PhonopyData method) (aiida_phonopy.data.PhonopyData method) (aiida_phonopy.data.preprocess.PreProcessData method) (aiida_phonopy.data.PreProcessData method), [1] (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2]

get_preprocess_with_new_displacements() (aiida_phonopy.calculations.functions.data_utils.CalcfunctionMixin method) (in module aiida_phonopy.calculations.functions.data_utils) get_primitive() (in module aiida_phonopy.calculations.functions.data_utils) get_primitive_cell() (aiida_phonopy.calculations.functions.data_utils.CalcfunctionMixin method) (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] get_supercell() (aiida_phonopy.calculations.functions.data_utils.CalcfunctionMixin method) (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] (in module aiida_phonopy.calculations.functions.data_utils) get_supercells_with_displacements() (aiida_phonopy.calculations.functions.data_utils.CalcfunctionMixin method) (aiida_phonopy.data.preprocess.PreProcessData method) (aiida_phonopy.data.PreProcessData method), [1] (in module aiida_phonopy.calculations.functions.data_utils) get_unitcell() (aiida_phonopy.calculations.functions.data_utils.CalcfunctionMixin method) (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] (in module aiida_phonopy.calculations.functions.data_utils)

H

has_nac_parameters() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2]

I

if_to_map() (in module aiida_phonopy.calculations.functions.link_structures)

is_symmetry (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2]

K

kinds_map (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2]

L

load_with_numpy() (aiida_phonopy.parsers.phonopy.PhonopyParser method)

load_with_yaml() (aiida_phonopy.parsers.phonopy.PhonopyParser method)

M

magnetic_moments (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2] masses (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2] module aiida_phonopy aiida_phonopy.calculations aiida_phonopy.calculations.functions aiida_phonopy.calculations.functions.data_utils aiida_phonopy.calculations.functions.link_structures aiida_phonopy.calculations.phonopy aiida_phonopy.data aiida_phonopy.data.force_constants aiida_phonopy.data.phonopy aiida_phonopy.data.preprocess aiida_phonopy.data.raw aiida_phonopy.parsers aiida_phonopy.parsers.base aiida_phonopy.parsers.phonopy aiida_phonopy.parsers.raw_parsers aiida_phonopy.parsers.raw_parsers.phonopy aiida_phonopy.utils aiida_phonopy.utils.mapping aiida_phonopy.utils.resources aiida_phonopy.workflows aiida_phonopy.workflows.phonopy

N

names (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2]

numbers (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2]

P

parse() (aiida_phonopy.parsers.phonopy.PhonopyParser method) parse_band_structure() (aiida_phonopy.parsers.phonopy.PhonopyParser method) parse_force_constants() (aiida_phonopy.parsers.phonopy.PhonopyParser method) parse_projected_dos() (aiida_phonopy.parsers.phonopy.PhonopyParser method) parse_qpoints() (aiida_phonopy.parsers.phonopy.PhonopyParser method) parse_stdout() (aiida_phonopy.parsers.phonopy.PhonopyParser method) (in module aiida_phonopy.parsers.raw_parsers.phonopy) parse_thermal_properties() (aiida_phonopy.parsers.phonopy.PhonopyParser method) parse_total_dos() (aiida_phonopy.parsers.phonopy.PhonopyParser method) parse_yaml() (aiida_phonopy.parsers.phonopy.PhonopyParser method) Parser (class in aiida_phonopy.parsers.base) pbc (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2] phonopy_atoms_from_structure() (in module aiida_phonopy.calculations.functions.link_structures)

phonopy_atoms_to_structure() (in module aiida_phonopy.calculations.functions.link_structures) phonopy_version (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2] PhonopyCalculation (class in aiida_phonopy.calculations.phonopy) PhonopyData (class in aiida_phonopy.data) (class in aiida_phonopy.data.phonopy) PhonopyParser (class in aiida_phonopy.parsers.phonopy) PhonopyWorkChain (class in aiida_phonopy.workflows.phonopy) positions (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2] prepare_for_submission() (aiida_phonopy.calculations.phonopy.PhonopyCalculation method) PreProcessData (class in aiida_phonopy.data), [1] (class in aiida_phonopy.data.preprocess) primitive_matrix (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2]

R

RawData (class in aiida_phonopy.data), [1], [2] (class in aiida_phonopy.data.raw)

residual_forces (aiida_phonopy.data.phonopy.PhonopyData property) (aiida_phonopy.data.PhonopyData property)

S

set_born_charges() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] set_dielectric() (aiida_phonopy.data.raw.RawData method) (aiida_phonopy.data.RawData method), [1], [2] set_displacements() (aiida_phonopy.data.phonopy.PhonopyData method) (aiida_phonopy.data.PhonopyData method) (aiida_phonopy.data.preprocess.PreProcessData method) (aiida_phonopy.data.PreProcessData method), [1] set_displacements_from_dataset() (aiida_phonopy.data.phonopy.PhonopyData method) (aiida_phonopy.data.PhonopyData method) (aiida_phonopy.data.preprocess.PreProcessData method) (aiida_phonopy.data.PreProcessData method), [1] set_force_constants() (aiida_phonopy.data.force_constants.ForceConstantsData method) (aiida_phonopy.data.ForceConstantsData method)

set_forces() (aiida_phonopy.data.phonopy.PhonopyData method) (aiida_phonopy.data.PhonopyData method) set_forces_index() (aiida_phonopy.data.phonopy.PhonopyData method) (aiida_phonopy.data.PhonopyData method) set_residual_forces() (aiida_phonopy.data.phonopy.PhonopyData method) (aiida_phonopy.data.PhonopyData method) setup() (aiida_phonopy.workflows.phonopy.PhonopyWorkChain method) supercell_matrix (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2] symbols (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2] symprec (aiida_phonopy.data.raw.RawData property) (aiida_phonopy.data.RawData property), [1], [2]

V

validate_inputs() (in module aiida_phonopy.workflows.phonopy) validate_matrix() (in module aiida_phonopy.workflows.phonopy)

validate_nac() (in module aiida_phonopy.workflows.phonopy) validate_positive_integer() (in module aiida_phonopy.workflows.phonopy)

W

write_calculation_input() (aiida_phonopy.calculations.phonopy.PhonopyCalculation method)

write_force_constants() (aiida_phonopy.calculations.phonopy.PhonopyCalculation method) write_phonopy_info() (aiida_phonopy.calculations.phonopy.PhonopyCalculation method)