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

Author(s):

Contact: The AiiDA team <developers@aiida.net>

How to use from python: import aiida

Most recent version: 2.4.0

Compatibility:

Plugins provided by the package

Calculations 3 Parsers 2 Data 29 Workflows 2 Console scripts 2 Other (Calculations importers, Calculations monitors, Cmdline computer configure, ...) 47

CalcJobs and calculation functions (aiida.calculations)

• core.arithmetic.add
  class aiida.calculations.arithmetic.add:ArithmeticAddCalculation
• core.templatereplacer
  class aiida.calculations.templatereplacer:TemplatereplacerCalculation
• core.transfer
  class aiida.calculations.transfer:TransferCalculation

aiida.calculations.importers

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

aiida.calculations.monitors

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

aiida.cmdline.computer.configure

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

verdi data commands (aiida.cmdline.data)

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

aiida.cmdline.data.structure.import

Data node types (aiida.data)

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

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

Job scheduler support (aiida.schedulers)

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

aiida.storage

• core.psql_dos
  class aiida.storage.psql_dos.backend:PsqlDosBackend
• core.sqlite_temp
  class aiida.storage.sqlite_temp.backend:SqliteTempBackend
• core.sqlite_zip
  class aiida.storage.sqlite_zip.backend:SqliteZipBackend

aiida.tools.calculations

aiida.tools.data.orbitals

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

Data transport protocols (aiida.transports)

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

WorkChains and work functions (aiida.workflows)

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

Console scripts (console_scripts)

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