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aiida-raspa

AiiDA plugin for RASPA code

status stable AiiDA >=2.3,<3.0

General information

Install pip install aiida-raspa
Source code https://github.com/yakutovicha/aiida-raspa
Documentation No documentation provided by the package author.
Contact Aliaksandr Yakutovich <aliaksandr.yakutovich@epfl.ch>Miriam Pougin <miriam.pougin@epfl.ch>
Python import import aiida_raspa
Latest version 2.0.0
Released 2023-08-26

Registry checks

All checks passed

Plugins provided

Calculations 1 Parsers 1 Workflows 1

Entry points

CalcJobs and calculation functions aiida.calculations

  • raspa

    class: aiida_raspa.calculations:RaspaCalculation

    This is a RaspaCalculation, subclass of CalcJob, to prepare input for RASPA code. For information on RASPA, refer to: https://github.com/iraspa/raspa2.

    InputRequiredValid typesDescription
    parameters true Dict Input parameters
    block_pocket false SinglefileData Zeo++ block pocket file
    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.
    file false SinglefileData Additional input file(s)
    framework false CifData Input framework(s)
    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.
    parent_folder false RemoteData, NoneType Remote folder used to continue the same simulation stating from the binary restarts.
    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.
    retrieved_parent_folder false FolderData, NoneType To use an old calculation as a starting poing for a new one.
    settings false Dict, NoneType Additional input parameters
    OutputRequiredValid typesDescription
    output_parameters true Dict The results of a calculation
    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.
    warnings false List Warnings that appeared during the calculation
    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 retrieved folder data node could not be accessed.
    101 The retrieved folder does not contain an output file.
    102 The output does not contain "Starting simulation".
    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}
    500 The calculation could not be completed due to the lack of time.
CalcJob parsers aiida.parsers

  • raspa

    aiida_raspa.parsers:RaspaParser
WorkChains and work functions aiida.workflows

  • raspa.base

    class: aiida_raspa.workchains:RaspaBaseWorkChain

    Workchain to run a RASPA calculation with automated error handling and restarts.

    InputRequiredValid typesDescription
    raspa true Data
    clean_workdir false Bool If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
    handler_overrides false Dict, NoneType Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration.
    max_iterations false Int Maximum number of iterations the work chain will restart the process to finish successfully.
    metadata false
    OutputRequiredValid typesDescription
    output_parameters true Dict The results of a calculation
    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.
    warnings false List Warnings that appeared during the calculation
    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.
    301 The sub process excepted.
    302 The sub process was killed.
    401 The maximum number of iterations was exceeded.
    402 The process failed for an unknown reason, twice in a row.