All plugins

aiida-aimall

A plugin to interface AIMAll with AiiDA

status alpha AiiDA >=2.0,<3

General information

Install pip install aiida-aimall
Source code https://github.com/kmlefran/aiida-aimall
Documentation https://aiida-aimall.readthedocs.io/en/latest/
Contact Kevin Lefrancois-Gagnon <kgagnon@lakeheadu.ca>
Python import import aiida_aimall
Latest version 1.0.5
Released 2025-11-16

Registry checks

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Plugins provided

Calculations 1 Parsers 2 Data 1 Workflows 6

Entry points

CalcJobs and calculation functions aiida.calculations

  • aimall.aimqb

    class: aiida_aimall.calculations:AimqbCalculation

    AiiDA calculation plugin wrapping the aimqb executable. Attributes: parameters (AimqbParameters): command line parameters for the AimqbCalculation file (aiida.orm.SinglefileData): the wfx, wfn, or fchk file to be run code (aiida.orm.Code): code of the AIMQB executable attached_atom_int (aiida.orm.Int): optional integer label of the atom that is attached to the rest of the molecule group_atoms (aiida.orm.List): optional integer list of ids of atoms comprising the group for AimqbGroupParser Example: :: code = orm.load_code('aimall@localhost') AimqbParameters = DataFactory("aimall.aimqb") aim_params = AimqbParameters(parameter_dict={"naat": 2, "nproc": 2, "atlaprhocps": True}) file = SinglefileData("/absolute/path/to/file") # Alternatively, if you have the file as a string, you can build the file with: # file=SinglefileData(io.BytesIO(file_string.encode())) AimqbCalculation = CalculationFactory("aimall.aimqb") builder = AimqbCalculation.get_builder() builder.parameters = aim_params builder.file = file builder.code = code builder.metadata.options.resources = {"num_machines": 1, "num_mpiprocs_per_machine": 2} builder.submit() Note: By default, the AimqbBaseParser is used, getting atomic, BCP, and (if applicable) LapRhoCps. You can opt to use the AimqbGroupParser, which also returns the integrated group properties of a group, as well as the atomic graph descriptor of the group. In doing so, you can also define the atoms included in the group, which, by convention, defaults to all atoms except atom 2. You can further specify which atom of the group is the one bonded to the substrate, which defaults to atom 1. This is done by providing this to the builder: :: builder.metadata.options.parser_name = "aimall.group" builder.attached_atom_int = Int(1) builder.group_atoms = List([1,3,4,5,6])

    InputRequiredValid typesDescription
    file true SinglefileData fchk, wfn, or wfx to run AimQB on
    parameters true AimqbParameters Command line parameters for aimqb
    attached_atom_int false Int id # of attached atom for graph descriptor. Defaults to atom 1
    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.
    group_atoms false List Integer ids of atoms in groups to include. e.g. [1,3,4]. Defaults to all atoms in molecule except atom 2
    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_parameters true Dict The computed parameters of an AIMAll 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.
    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}
    210 The retrieved folder did not contain the output file.
Data node types aiida.data

  • aimall.aimqb

    aiida_aimall.data:AimqbParameters
CalcJob parsers aiida.parsers

  • aimall.base

    aiida_aimall.parsers:AimqbBaseParser

  • aimall.group

    aiida_aimall.parsers:AimqbGroupParser
WorkChains and work functions aiida.workflows

  • aimall.aimreor

    aiida_aimall.workchains.param_parts:AIMAllReorWorkChain

  • aimall.gausstoaim

    aiida_aimall.workchains.qc_programs:GaussianToAIMWorkChain

  • aimall.qmtoaim

    aiida_aimall.workchains.qc_programs:QMToAIMWorkChain

  • aimall.smitogauss

    aiida_aimall.workchains.param_parts:SmilesToGaussianWorkChain

  • aimall.subparam

    aiida_aimall.workchains.subparam:SubstituentParameterWorkChain

  • aimall.wfxtoaim

    aiida_aimall.workchains.qc_programs:GenerateWFXToAIMWorkChain