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AiiDA plugin package "aiida-core"

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General information

Current state:

Short description: AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.

How to install: pip install aiida-core

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): The AiiDA team

Contact: developers@aiida.net

How to use from python: import aiida

Most recent version: 1.3.0

Compatibility:

Plugins provided by the package

Calculations 2 Parsers 2 Data 22 Workflows 2 Console scripts 2 Other (Cmdline computer configure, Data commands, Database Importers, ...) 42

Console scripts (console_scripts)

  • verdi
    class aiida.cmdline.commands.cmd_verdi:verdi
  • runaiida
    class aiida.cmdline.commands.cmd_run:run

CalcJobs and calculation functions (aiida.calculations)

  • arithmetic.add
    class aiida.calculations.arithmetic.add:ArithmeticAddCalculation
  • templatereplacer
    class aiida.calculations.templatereplacer:TemplatereplacerCalculation

aiida.cmdline.computer.configure

  • local
    class aiida.transports.plugins.local:CONFIGURE_LOCAL_CMD
  • ssh
    class aiida.transports.plugins.ssh:CONFIGURE_SSH_CMD

verdi data commands (aiida.cmdline.data)

  • array
    class aiida.cmdline.commands.cmd_data.cmd_array:array
  • bands
    class aiida.cmdline.commands.cmd_data.cmd_bands:bands
  • cif
    class aiida.cmdline.commands.cmd_data.cmd_cif:cif
  • dict
    class aiida.cmdline.commands.cmd_data.cmd_dict:dictionary
  • remote
    class aiida.cmdline.commands.cmd_data.cmd_remote:remote
  • singlefile
    class aiida.cmdline.commands.cmd_data.cmd_singlefile:singlefile
  • structure
    class aiida.cmdline.commands.cmd_data.cmd_structure:structure
  • trajectory
    class aiida.cmdline.commands.cmd_data.cmd_trajectory:trajectory
  • upf
    class aiida.cmdline.commands.cmd_data.cmd_upf:upf

Data node types (aiida.data)

  • array
    class aiida.orm.nodes.data.array.array:ArrayData
  • array.bands
    class aiida.orm.nodes.data.array.bands:BandsData
  • array.kpoints
    class aiida.orm.nodes.data.array.kpoints:KpointsData
  • array.projection
    class aiida.orm.nodes.data.array.projection:ProjectionData
  • array.trajectory
    class aiida.orm.nodes.data.array.trajectory:TrajectoryData
  • array.xy
    class aiida.orm.nodes.data.array.xy:XyData
  • base
    class aiida.orm.nodes.data:BaseType
  • bool
    class aiida.orm.nodes.data.bool:Bool
  • cif
    class aiida.orm.nodes.data.cif:CifData
  • code
    class aiida.orm.nodes.data.code:Code
  • dict
    class aiida.orm.nodes.data.dict:Dict
  • float
    class aiida.orm.nodes.data.float:Float
  • folder
    class aiida.orm.nodes.data.folder:FolderData
  • int
    class aiida.orm.nodes.data.int:Int
  • list
    class aiida.orm.nodes.data.list:List
  • numeric
    class aiida.orm.nodes.data.numeric:NumericType
  • orbital
    class aiida.orm.nodes.data.orbital:OrbitalData
  • remote
    class aiida.orm.nodes.data.remote:RemoteData
  • singlefile
    class aiida.orm.nodes.data.singlefile:SinglefileData
  • str
    class aiida.orm.nodes.data.str:Str
  • structure
    class aiida.orm.nodes.data.structure:StructureData
  • upf
    class aiida.orm.nodes.data.upf:UpfData

Group types (aiida.groups)

  • core
    class aiida.orm.groups:Group
  • core.auto
    class aiida.orm.groups:AutoGroup
  • core.import
    class aiida.orm.groups:ImportGroup
  • core.upf
    class aiida.orm.groups:UpfFamily

aiida.node

  • data
    class aiida.orm.nodes.data.data:Data
  • process
    class aiida.orm.nodes.process.process:ProcessNode
  • process.calculation
    class aiida.orm.nodes.process.calculation.calculation:CalculationNode
  • process.calculation.calcfunction
    class aiida.orm.nodes.process.calculation.calcfunction:CalcFunctionNode
  • process.calculation.calcjob
    class aiida.orm.nodes.process.calculation.calcjob:CalcJobNode
  • process.workflow
    class aiida.orm.nodes.process.workflow.workflow:WorkflowNode
  • process.workflow.workchain
    class aiida.orm.nodes.process.workflow.workchain:WorkChainNode
  • process.workflow.workfunction
    class aiida.orm.nodes.process.workflow.workfunction:WorkFunctionNode

CalcJob parsers (aiida.parsers)

  • arithmetic.add
    class aiida.parsers.plugins.arithmetic.add:ArithmeticAddParser
  • templatereplacer.doubler
    class aiida.parsers.plugins.templatereplacer.doubler:TemplatereplacerDoublerParser

Job scheduler support (aiida.schedulers)

  • direct
    class aiida.schedulers.plugins.direct:DirectScheduler
  • lsf
    class aiida.schedulers.plugins.lsf:LsfScheduler
  • pbspro
    class aiida.schedulers.plugins.pbspro:PbsproScheduler
  • sge
    class aiida.schedulers.plugins.sge:SgeScheduler
  • slurm
    class aiida.schedulers.plugins.slurm:SlurmScheduler
  • torque
    class aiida.schedulers.plugins.torque:TorqueScheduler

Data transport protocols (aiida.transports)

  • local
    class aiida.transports.plugins.local:LocalTransport
  • ssh
    class aiida.transports.plugins.ssh:SshTransport

aiida.tools.calculations

Support for exporting to external databases (aiida.tools.dbexporters)

Support for importing from external databases (aiida.tools.dbimporters)

  • cod
    class aiida.tools.dbimporters.plugins.cod:CodDbImporter
  • icsd
    class aiida.tools.dbimporters.plugins.icsd:IcsdDbImporter
  • materialsproject
    class aiida.tools.dbimporters.plugins.materialsproject:MaterialsProjectImporter
  • mpds
    class aiida.tools.dbimporters.plugins.mpds:MpdsDbImporter
  • mpod
    class aiida.tools.dbimporters.plugins.mpod:MpodDbImporter
  • nninc
    class aiida.tools.dbimporters.plugins.nninc:NnincDbImporter
  • oqmd
    class aiida.tools.dbimporters.plugins.oqmd:OqmdDbImporter
  • pcod
    class aiida.tools.dbimporters.plugins.pcod:PcodDbImporter
  • tcod
    class aiida.tools.dbimporters.plugins.tcod:TcodDbImporter

aiida.tools.data.orbitals

  • orbital
    class aiida.tools.data.orbital.orbital:Orbital
  • realhydrogen
    class aiida.tools.data.orbital.realhydrogen:RealhydrogenOrbital

WorkChains and work functions (aiida.workflows)

  • arithmetic.multiply_add
    class aiida.workflows.arithmetic.multiply_add:MultiplyAddWorkChain
  • arithmetic.add_multiply
    class aiida.workflows.arithmetic.add_multiply:add_multiply