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aiida-skeaf

AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code

status alpha AiiDA >=1.6.4,<3

General information

Install pip install aiida-skeaf
Source code https://github.com/aiidaplugins/aiida-skeaf
Documentation https://aiida-skeaf.readthedocs.io/en/latest/
Contact Junfeng Qiao <qiaojunfeng@outlook.com>
Python import import aiida_skeaf
Latest version 0.1.0
Released 2025-08-21

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Plugins provided

Calculations 4 Parsers 2 Workflows 1

Entry points

CalcJobs and calculation functions aiida.calculations

  • skeaf.create_bxsf_from_file

    class: aiida_skeaf.calculations.functions:create_bxsf_from_file

    Create an ``RemoteData`` representing a single bxsf file from a file path. :param remote_path: An ``Str`` containing the path for a remote bxsf file. :type remote_path: aiida.orm.RemoteData :param computer: The label of remote computer (``calcfunction`` does not accept ``Computer`` as input). :type computer: aiida.orm.Str :return: An ``RemoteData`` representing a single bxsf file, for ``SkeafCalculation.inputs.bxsf``. :rtype: aiida.orm.RemoteData

    InputRequiredValid typesDescription
    computer true Str The label of remote computer (``calcfunction`` does not accept ``Computer`` as input).
    remote_path true Str An ``Str`` containing the path for a remote bxsf file.
    metadata false
    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.

  • skeaf.create_bxsf_from_wannier90

    class: aiida_skeaf.calculations.functions:create_bxsf_from_wannier90

    Create an ``RemoteData`` representing a single bxsf file from a ``Wannier90Calculation.outputs.remote_folder``. :param remote_folder: A ``RemoteData`` e.g. ``Wannier90Calculation.outputs.remote_folder``. :type remote_folder: aiida.orm.RemoteData :return: An ``RemoteData`` representing a single bxsf file, for ``SkeafCalculation.inputs.bxsf``. :rtype: aiida.orm.RemoteData

    InputRequiredValid typesDescription
    remote_folder true RemoteData A ``RemoteData`` e.g. ``Wannier90Calculation.outputs.remote_folder``.
    metadata false
    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.

  • skeaf.skeaf

    class: aiida_skeaf.calculations.skeaf:SkeafCalculation

    AiiDA calculation plugin wrapping the SKEAF executable. Simple AiiDA plugin wrapper for 'diffing' two files.

    InputRequiredValid typesDescription
    bxsf true RemoteData Input BXSF file.
    parameters true Dict Input parameters for SKEAF
    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.
    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.
    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.
    OutputRequiredValid typesDescription
    frequency true ArrayData Output Frequency arrays.
    output_parameters true Dict Output parameters.
    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`.
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    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}
    300 Calculation did not produce all expected output files.

  • skeaf.wan2skeaf

    class: aiida_skeaf.calculations.wan2skeaf:Wan2skeafCalculation

    AiiDA calculation plugin wrapping the ``wan2skeaf.py``.

    InputRequiredValid typesDescription
    bxsf true RemoteData Input BXSF file.
    parameters true Dict Input parameters for wan2skeaf.py
    settings true
    bxsf_filename false Str Input BXSF filename of the RemoteData.
    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.
    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.
    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.
    OutputRequiredValid typesDescription
    output_bxsf true RemoteData Output bxsf for each band.
    output_parameters true Dict Output parameters.
    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`.
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    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}
    300 Calculation did not produce all expected output files.
    301 Parsing output failed.
    302 Input file is missing.
    303 Calculation did not finish correctly.
    304 The bisection algorithm to compute Fermi level could not converge within the tolerance in number of electrons. Try increasing the tolerance by setting `tol_n_electrons` in the input parameters.
CalcJob parsers aiida.parsers

  • skeaf.skeaf

    aiida_skeaf.parsers.skeaf:SkeafParser

  • skeaf.wan2skeaf

    aiida_skeaf.parsers.wan2skeaf:Wan2skeafParser
WorkChains and work functions aiida.workflows

  • skeaf.skeaf

    class: aiida_skeaf.workflows:SkeafWorkChain

    Workchain to run ``Wan2skeafCalculation`` and ``SkeafCalculation``. Given a wannier90 generated ``RemoteData`` containing a bxsf file, run skeaf on all the bands in the bxsf.

    InputRequiredValid typesDescription
    bxsf true RemoteData Input BXSF file or the output remote_folder of Wannier90Calculation.
    skeaf true Data Inputs for the `Wan2skeafCalculation`.
    wan2skeaf true Data Inputs for the `Wan2skeafCalculation`.
    clean_workdir false Bool If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
    metadata false
    OutputRequiredValid typesDescription
    skeaf true Output SkeafCalculation for each band.
    wan2skeaf true
    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.
    401 Unrecoverable error when running wan2skeaf.
    402 Unrecoverable error when running skeaf.
    500 Invalid input parameters. Fermi energy is not consistent between skeaf and wan2skeaf.
    501 Invalid input parameters. Fermi energy shift can't be specified together with fermi_energy.