aiida-core

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

status stable

AiiDA ==2.8.0

General information

Install pip install aiida-core

Source code https://github.com/aiidateam/aiida-core

Documentation https://aiida-core.readthedocs.io/

Contact The AiiDA team <developers@aiida.net>

Python import import aiida

Latest version 2.8.0

Released 2026-03-16

Registry checks

W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.

W008: Unable to reach documentation URL: https://aiida-core.readthedocs.io/

Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 5 Parsers 2 Data 32 Workflows 2 Console scripts 2 Other 59

Entry points

aiida.brokers aiida.brokers

core.rabbitmq
aiida.brokers.rabbitmq.broker:RabbitmqBroker

CalcJobs and calculation functions aiida.calculations

core.arithmetic.add

`CalcJob` implementation to add two numbers using bash for testing and demonstration purposes.

Input	Required	Valid types	Description
`x`	true	`Int, Float`	The left operand.
`y`	true	`Int, Float`	The right operand.
`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.

Output	Required	Valid types	Description
`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`.
`sum`	true	`Int, Float`	The sum of the left and right operand.
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
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}
310	The output file could not be read.
320	The output file contains invalid output.
410	The sum of the operands is a negative number.

core.stash
aiida.calculations.stash:StashCalculation
core.templatereplacer
aiida.calculations.templatereplacer:TemplatereplacerCalculation
core.transfer
aiida.calculations.transfer:TransferCalculation
core.unstash
aiida.calculations.unstash:UnstashCalculation

aiida.calculations.importers aiida.calculations.importers

core.arithmetic.add
aiida.calculations.importers.arithmetic.add:ArithmeticAddCalculationImporter

aiida.calculations.monitors aiida.calculations.monitors

core.always_kill
aiida.calculations.monitors.base:always_kill

aiida.cmdline.computer.configure aiida.cmdline.computer.configure

core.local
aiida.transports.plugins.local:CONFIGURE_LOCAL_CMD
core.ssh
aiida.transports.plugins.ssh:CONFIGURE_SSH_CMD

verdi data commands aiida.cmdline.data

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

aiida.cmdline.data.structure.import aiida.cmdline.data.structure.import

Data node types aiida.data

core.array
aiida.orm.nodes.data.array.array:ArrayData
core.array.bands
aiida.orm.nodes.data.array.bands:BandsData
core.array.kpoints
aiida.orm.nodes.data.array.kpoints:KpointsData
core.array.projection
aiida.orm.nodes.data.array.projection:ProjectionData
core.array.trajectory
aiida.orm.nodes.data.array.trajectory:TrajectoryData
core.array.xy
aiida.orm.nodes.data.array.xy:XyData
core.base
aiida.orm.nodes.data:BaseType
core.bool
aiida.orm.nodes.data.bool:Bool
core.cif
aiida.orm.nodes.data.cif:CifData
core.code
aiida.orm.nodes.data.code.legacy:Code
core.code.abstract
aiida.orm.nodes.data.code.abstract:AbstractCode
core.code.containerized
aiida.orm.nodes.data.code.containerized:ContainerizedCode
core.code.installed
aiida.orm.nodes.data.code.installed:InstalledCode
core.code.portable
aiida.orm.nodes.data.code.portable:PortableCode
core.dict
aiida.orm.nodes.data.dict:Dict
core.enum
aiida.orm.nodes.data.enum:EnumData
core.float
aiida.orm.nodes.data.float:Float
core.folder
aiida.orm.nodes.data.folder:FolderData
core.int
aiida.orm.nodes.data.int:Int
core.jsonable
aiida.orm.nodes.data.jsonable:JsonableData
core.list
aiida.orm.nodes.data.list:List
core.numeric
aiida.orm.nodes.data.numeric:NumericType
core.orbital
aiida.orm.nodes.data.orbital:OrbitalData
core.remote
aiida.orm.nodes.data.remote.base:RemoteData
core.remote.stash
aiida.orm.nodes.data.remote.stash.base:RemoteStashData
core.remote.stash.compress
aiida.orm.nodes.data.remote.stash.compress:RemoteStashCompressedData
core.remote.stash.custom
aiida.orm.nodes.data.remote.stash.custom:RemoteStashCustomData
core.remote.stash.folder
aiida.orm.nodes.data.remote.stash.folder:RemoteStashFolderData
core.singlefile
aiida.orm.nodes.data.singlefile:SinglefileData
core.str
aiida.orm.nodes.data.str:Str
core.structure
aiida.orm.nodes.data.structure:StructureData
core.upf
aiida.orm.nodes.data.upf:UpfData

Group types aiida.groups

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

aiida.node aiida.node

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

aiida.orm aiida.orm

core.auth_info
aiida.orm.authinfos:AuthInfo
core.comment
aiida.orm.comments:Comment
core.computer
aiida.orm.computers:Computer
core.data
aiida.orm.nodes.data.data:Data
core.entity
aiida.orm.entities:Entity
core.group
aiida.orm.groups:Group
core.log
aiida.orm.logs:Log
core.node
aiida.orm.nodes.node:Node
core.user
aiida.orm.users:User

CalcJob parsers aiida.parsers

core.arithmetic.add
aiida.parsers.plugins.arithmetic.add:ArithmeticAddParser
core.templatereplacer
aiida.parsers.plugins.templatereplacer.parser:TemplatereplacerParser

Job scheduler support aiida.schedulers

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

aiida.storage aiida.storage

core.psql_dos
aiida.storage.psql_dos.backend:PsqlDosBackend
core.sqlite_dos
aiida.storage.sqlite_dos.backend:SqliteDosStorage
core.sqlite_temp
aiida.storage.sqlite_temp.backend:SqliteTempBackend
core.sqlite_zip
aiida.storage.sqlite_zip.backend:SqliteZipBackend

aiida.tools.calculations aiida.tools.calculations

aiida.tools.data.orbitals aiida.tools.data.orbitals

core.orbital
aiida.tools.data.orbital.orbital:Orbital
core.realhydrogen
aiida.tools.data.orbital.realhydrogen:RealhydrogenOrbital

Support for exporting to external databases aiida.tools.dbexporters

Support for importing from external databases aiida.tools.dbimporters

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

Data transport protocols aiida.transports

core.local
aiida.transports.plugins.local:LocalTransport
core.ssh
aiida.transports.plugins.ssh:SshTransport
core.ssh_async
aiida.transports.plugins.ssh_async:AsyncSshTransport

WorkChains and work functions aiida.workflows

core.arithmetic.add_multiply

Add two numbers and multiply it with a third.

Input	Required	Valid types
`x`	true	`Data`
`y`	true	`Data`
`z`	true	`Data`
`metadata`	false

Exit status	Message
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.

core.arithmetic.multiply_add

WorkChain to multiply two numbers and add a third, for testing and demonstration purposes.

Input	Required	Valid types
`code`	true	`AbstractCode`
`x`	true	`Int`
`y`	true	`Int`
`z`	true	`Int`
`metadata`	false

Output	Required	Valid types	Description
`result`	true	`Int`

Exit status	Message
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.
400	The result is a negative number.

Console scripts console_scripts

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