Index

A

aiida_pythonjob_ins module aiida_pythonjob_ins.conversions module aiida_pythonjob_ins.data module aiida_pythonjob_ins.data.base module aiida_pythonjob_ins.data.crystal module aiida_pythonjob_ins.data.force_constants module aiida_pythonjob_ins.data.mixins module aiida_pythonjob_ins.data.qpoint_phonon_modes module

aiida_pythonjob_ins.operations module aiida_pythonjob_ins.pythonjobs module aiida_pythonjob_ins.serialization module aiida_pythonjob_ins.workflows module aiida_pythonjob_ins.workflows.base module aiida_pythonjob_ins.workflows.dispersion module aiida_pythonjob_ins.workflows.dos module aiida_pythonjob_ins.workflows.tosca module assemble_bands() (in module aiida_pythonjob_ins.workflows.dispersion)

B

band_path_qpoints() (in module aiida_pythonjob_ins.operations) (in module aiida_pythonjob_ins.pythonjobs)

broaden_spectra() (in module aiida_pythonjob_ins.workflows.tosca) broaden_tosca_spectrum() (in module aiida_pythonjob_ins.operations)

C

calculate_dispersion() (in module aiida_pythonjob_ins.operations) (in module aiida_pythonjob_ins.pythonjobs) calculate_dos() (in module aiida_pythonjob_ins.operations) (in module aiida_pythonjob_ins.pythonjobs) calculate_scattering_q2() (in module aiida_pythonjob_ins.operations)

calculate_thermal_displacements() (in module aiida_pythonjob_ins.operations) calculate_tosca_spectrum() (in module aiida_pythonjob_ins.operations) (in module aiida_pythonjob_ins.pythonjobs) cell (aiida_pythonjob_ins.operations.QpointPath attribute) crystal_to_structure() (in module aiida_pythonjob_ins.conversions) CrystalStructureMixin (class in aiida_pythonjob_ins.data.mixins)

D

default_energy_bins() (in module aiida_pythonjob_ins.operations)

E

EUPHONIC_DESERIALIZERS (in module aiida_pythonjob_ins.serialization) EUPHONIC_SERIALIZERS (in module aiida_pythonjob_ins.serialization) EuphonicCrystalData (class in aiida_pythonjob_ins.data) (class in aiida_pythonjob_ins.data.crystal)

EuphonicJSONData (class in aiida_pythonjob_ins.data.base) extract_structure() (in module aiida_pythonjob_ins.workflows.dispersion)

F

force_constants_from_node() (in module aiida_pythonjob_ins.serialization) ForceConstantsData (class in aiida_pythonjob_ins.data) (class in aiida_pythonjob_ins.data.force_constants) from_castep() (aiida_pythonjob_ins.data.force_constants.ForceConstantsData class method) (aiida_pythonjob_ins.data.ForceConstantsData class method)

from_json_file() (aiida_pythonjob_ins.data.base.EuphonicJSONData class method) from_phonopy() (aiida_pythonjob_ins.data.force_constants.ForceConstantsData class method) (aiida_pythonjob_ins.data.ForceConstantsData class method) from_structure() (aiida_pythonjob_ins.data.crystal.EuphonicCrystalData class method) (aiida_pythonjob_ins.data.EuphonicCrystalData class method)

G

generate_band_path() (in module aiida_pythonjob_ins.workflows.dispersion) get_crystal() (aiida_pythonjob_ins.data.crystal.EuphonicCrystalData method) (aiida_pythonjob_ins.data.EuphonicCrystalData method) get_force_constants() (aiida_pythonjob_ins.data.force_constants.ForceConstantsData method) (aiida_pythonjob_ins.data.ForceConstantsData method)

get_modes() (aiida_pythonjob_ins.data.qpoint_phonon_modes.QpointPhononModesData method) (aiida_pythonjob_ins.data.QpointPhononModesData method) get_object() (aiida_pythonjob_ins.data.base.EuphonicJSONData method) (aiida_pythonjob_ins.data.mixins.CrystalStructureMixin method) group_spectra() (in module aiida_pythonjob_ins.workflows.tosca)

I

interpolate_phonon_modes() (in module aiida_pythonjob_ins.operations) (in module aiida_pythonjob_ins.pythonjobs)

interpolate_phonon_modes_on_grid() (in module aiida_pythonjob_ins.operations) (in module aiida_pythonjob_ins.pythonjobs)

K

kpoints_data_to_qpoints() (in module aiida_pythonjob_ins.serialization)

L

labels (aiida_pythonjob_ins.operations.QpointPath attribute)

LOGGER (in module aiida_pythonjob_ins.operations)

M

modes_to_bands_data() (in module aiida_pythonjob_ins.conversions) module aiida_pythonjob_ins aiida_pythonjob_ins.conversions aiida_pythonjob_ins.data aiida_pythonjob_ins.data.base aiida_pythonjob_ins.data.crystal aiida_pythonjob_ins.data.force_constants aiida_pythonjob_ins.data.mixins aiida_pythonjob_ins.data.qpoint_phonon_modes aiida_pythonjob_ins.operations aiida_pythonjob_ins.pythonjobs aiida_pythonjob_ins.serialization aiida_pythonjob_ins.workflows aiida_pythonjob_ins.workflows.base aiida_pythonjob_ins.workflows.dispersion aiida_pythonjob_ins.workflows.dos aiida_pythonjob_ins.workflows.tosca

P

prepare_dispersion_inputs() (in module aiida_pythonjob_ins.pythonjobs) prepare_dos_inputs() (in module aiida_pythonjob_ins.pythonjobs) prepare_grid_interpolation_inputs() (in module aiida_pythonjob_ins.pythonjobs)

prepare_interpolation_inputs() (in module aiida_pythonjob_ins.pythonjobs) prepare_read_force_constants_inputs() (in module aiida_pythonjob_ins.pythonjobs) prepare_read_phonopy_inputs() (in module aiida_pythonjob_ins.pythonjobs) prepare_tosca_spectrum_inputs() (in module aiida_pythonjob_ins.pythonjobs)

Q

qpoint_phonon_modes_from_node() (in module aiida_pythonjob_ins.serialization) QpointPath (class in aiida_pythonjob_ins.operations) QpointPhononModesData (class in aiida_pythonjob_ins.data) (class in aiida_pythonjob_ins.data.qpoint_phonon_modes)

qpoints (aiida_pythonjob_ins.operations.QpointPath attribute) qpoints_to_kpoints_data() (in module aiida_pythonjob_ins.conversions)

R

read_force_constants_from_castep() (in module aiida_pythonjob_ins.operations) (in module aiida_pythonjob_ins.pythonjobs)

read_force_constants_from_phonopy() (in module aiida_pythonjob_ins.operations) (in module aiida_pythonjob_ins.pythonjobs)

S

spectrum1d_to_xydata() (in module aiida_pythonjob_ins.conversions) spectrum1d_to_xydata_node() (in module aiida_pythonjob_ins.serialization) spectrum_collection_labels() (in module aiida_pythonjob_ins.conversions) spectrum_collection_to_xydata() (in module aiida_pythonjob_ins.conversions)

spectrum_collection_to_xydata_node() (in module aiida_pythonjob_ins.serialization) structure_to_crystal() (in module aiida_pythonjob_ins.conversions) structure_to_spglib_cell() (in module aiida_pythonjob_ins.conversions) SupportsToStructure (class in aiida_pythonjob_ins.data.mixins)

T

to_bands() (aiida_pythonjob_ins.data.qpoint_phonon_modes.QpointPhononModesData method) (aiida_pythonjob_ins.data.QpointPhononModesData method) to_kpoints() (aiida_pythonjob_ins.data.qpoint_phonon_modes.QpointPhononModesData method) (aiida_pythonjob_ins.data.QpointPhononModesData method) to_spglib_cell() (aiida_pythonjob_ins.data.crystal.EuphonicCrystalData method) (aiida_pythonjob_ins.data.EuphonicCrystalData method)

to_structure() (aiida_pythonjob_ins.data.crystal.EuphonicCrystalData method) (aiida_pythonjob_ins.data.EuphonicCrystalData method) (aiida_pythonjob_ins.data.mixins.CrystalStructureMixin method) (aiida_pythonjob_ins.data.mixins.SupportsToStructure method) tosca_energy_bins() (in module aiida_pythonjob_ins.operations)

X

xydata_to_spectrum_collection() (in module aiida_pythonjob_ins.conversions)