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aiida-phonopy

The official AiiDA plugin for Phonopy

status stable AiiDA >=2.8,<3.0

General information

Install pip install aiida-phonopy
Source code https://github.com/aiida-phonopy/aiida-phonopy
Documentation https://aiida-phonopy.readthedocs.io/
Contact Lorenzo Bastonero <bastonero.lorenzo@gmail.com>
Python import import aiida_phonopy
Latest version 1.7.0
Released 2026-05-04

Registry checks

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Plugins provided

Calculations 1 Parsers 1 Data 4 Workflows 2

Entry points

CalcJobs and calculation functions aiida.calculations

  • phonopy.phonopy

    class: aiida_phonopy.calculations.phonopy:PhonopyCalculation

    Base `CalcJob` implementation for Phonopy post-processing.

    InputRequiredValid typesDescription
    parameters true Dict Phonopy parameters (`setting tags`) for post processing. The following tags, along their type, are allowed: PRIMITIVE_AXES PRIMITIVE_AXIS EIGENVECTORS BAND BAND_PATHS BAND_POINTS BAND_LABELS BAND_CONNECTION BAND_INDICES MESH MP MESH_NUMBERS MP_SHIFT GAMMA_CENTER WRITE_MESH DOS DOS_RANGE FMIN FMAX FPITCH PDOS PROJECTION_DIRECTION XYZ_DIRECTION SIGMA DEBYE_MODEL MOMEMT MOMENT_ORDER TPROP TMIN TMAX TSTEP PRETEND_REAL CUTOFF_FREQUENCY TDISP TDISPMAT TDISPMAT_CIF QPOINTS WRITEDM NAC_METHOD Q_DIRECTION GROUP_VELOCITY GV_DELTA_Q SYMMETRY_TOLERANCE SYMMETRY MESH_SYMMETRY FC_SYMMETRY FULL_FORCE_CONSTANTS WRITE_FORCE_CONSTANTS ANIME_TYPE ANIME MODULATION IRREPS SHOW_IRREPS LITTLE_COGROUP
    code false AbstractCode, NoneType The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
    force_constants false ForceConstantsData, NoneType Force constants of the input structure.
    metadata false
    monitors false Dict Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    phonopy_data false PhonopyData, NoneType The preprocess output info of a previous ForceConstantsWorkChain.
    remote_folder false RemoteData, NoneType Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
    settings false Dict, NoneType Settings for phonopy calculation.
    OutputRequiredValid typesDescription
    remote_folder true RemoteData Input files necessary to run the process will be stored in this folder node.
    retrieved true FolderData Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
    irreducible_representations false Dict Irreducible representation output.
    modulation false Dict Modulation information.
    output_force_constants false ArrayData Calculated force constants.
    output_parameters false Dict Sum up info of phonopy calculation.
    phonon_bands false BandsData Calculated phonon band structure.
    projected_phonon_dos false XyData Calculated projected DOS.
    qpoints false BandsData Calculated qpoints.
    qpoints_mesh false BandsData Calculated qpoint mesh.
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    thermal_displacement_matrices false Dict Calculated thermal displacements matrices.
    thermal_displacements false Dict Calculated thermal displacements.
    thermal_properties false XyData Calculated thermal properties.
    total_phonon_dos false XyData Calculated total DOS.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    100 The process did not have the required `retrieved` output.
    110 The job ran out of memory.
    120 The job ran out of walltime.
    131 The specified account is invalid.
    140 The node running the job failed.
    150 {message}
    301 The retrieved temporary folder could not be accessed.
    302 The retrieved folder did not contain the required stdout output file.
    303 The retrieved folder did not contain the required phonopy file.
    304 The retrieved folder did not contain one or more expected output files.
    305 No run mode has been selected.
    310 The stdout output file could not be read.
    311 The stdout output file could not be parsed.
    312 The stdout output file was incomplete probably because the calculation got interrupted.
    320 The loading of yaml file got an unexpected error.
    321 The file loading via numpy got an unexpected error.
    350 The parser raised an unexpected exception.
    400 The parser was not able to parse one or more files.
Data node types aiida.data

  • phonopy.force_constants

    aiida_phonopy.data.force_constants:ForceConstantsData

  • phonopy.phonopy

    aiida_phonopy.data.phonopy:PhonopyData

  • phonopy.preprocess

    aiida_phonopy.data.preprocess:PreProcessData

  • phonopy.raw

    aiida_phonopy.data.raw:RawData
CalcJob parsers aiida.parsers

  • phonopy.phonopy

    aiida_phonopy.parsers.phonopy:PhonopyParser
WorkChains and work functions aiida.workflows

  • phonopy.ase

    aiida_phonopy.workflows.ase:PhonopyAseWorkChain

  • phonopy.phonopy

    aiida_phonopy.workflows.phonopy:PhonopyWorkChain