Installation
Getting started
Working with AiiDA
Concepts
Development
Tutorials
API reference
aiida
aiida.backends
aiida.backends.djsite
aiida.backends.djsite.db
aiida.backends.djsite.db.migrations
aiida.backends.djsite.db.migrations.0001_initial
aiida.backends.djsite.db.migrations.0002_db_state_change
aiida.backends.djsite.db.migrations.0003_add_link_type
aiida.backends.djsite.db.migrations.0004_add_daemon_and_uuid_indices
aiida.backends.djsite.db.migrations.0005_add_cmtime_indices
aiida.backends.djsite.db.migrations.0006_delete_dbpath
aiida.backends.djsite.db.migrations.0007_update_linktypes
aiida.backends.djsite.db.migrations.0008_code_hidden_to_extra
aiida.backends.djsite.db.migrations.0009_base_data_plugin_type_string
aiida.backends.djsite.db.migrations.0010_process_type
aiida.backends.djsite.db.migrations.0011_delete_kombu_tables
aiida.backends.djsite.db.migrations.0012_drop_dblock
aiida.backends.djsite.db.migrations.0013_django_1_8
aiida.backends.djsite.db.migrations.0014_add_node_uuid_unique_constraint
aiida.backends.djsite.db.migrations.0015_invalidating_node_hash
aiida.backends.djsite.db.migrations.0016_code_sub_class_of_data
aiida.backends.djsite.db.migrations.0017_drop_dbcalcstate
aiida.backends.djsite.db.migrations.0018_django_1_11
aiida.backends.djsite.db.migrations.0019_migrate_builtin_calculations
aiida.backends.djsite.db.migrations.0020_provenance_redesign
aiida.backends.djsite.db.migrations.0021_dbgroup_name_to_label_type_to_type_string
aiida.backends.djsite.db.migrations.0022_dbgroup_type_string_change_content
aiida.backends.djsite.db.migrations.0023_calc_job_option_attribute_keys
aiida.backends.djsite.db.migrations.0025_move_data_within_node_module
aiida.backends.djsite.db.migrations.0026_trajectory_symbols_to_attribute
aiida.backends.djsite.db.migrations.0027_delete_trajectory_symbols_array
aiida.backends.djsite.db.migrations.0028_remove_node_prefix
aiida.backends.djsite.db.migrations.0029_rename_parameter_data_to_dict
aiida.backends.djsite.db.migrations.0030_dbnode_type_to_dbnode_node_type
aiida.backends.djsite.db.subtests
aiida.backends.djsite.db.subtests.test_generic
aiida.backends.djsite.db.subtests.test_nodes
aiida.backends.djsite.db.subtests.test_query
aiida.backends.djsite.globalsettings
aiida.backends.djsite.manage
aiida.backends.djsite.queries
aiida.backends.djsite.settings
aiida.backends.djsite.settings.settings_profile
aiida.backends.djsite.utils
aiida.backends.general
aiida.backends.general.abstractqueries
aiida.backends.general.migrations
aiida.backends.general.migrations.provenance_redesign
aiida.backends.general.migrations.utils
aiida.backends.profile
aiida.backends.settings
aiida.backends.sqlalchemy
aiida.backends.sqlalchemy.alembic_manage
aiida.backends.sqlalchemy.globalsettings
aiida.backends.sqlalchemy.migrations
aiida.backends.sqlalchemy.migrations.env
aiida.backends.sqlalchemy.migrations.versions
aiida.backends.sqlalchemy.migrations.versions.0aebbeab274d_base_data_plugin_type_string
aiida.backends.sqlalchemy.migrations.versions.12536798d4d3_trajectory_symbols_to_attribute
aiida.backends.sqlalchemy.migrations.versions.140c971ae0a3_migrate_builtin_calculations
aiida.backends.sqlalchemy.migrations.versions.162b99bca4a2_drop_dbcalcstate
aiida.backends.sqlalchemy.migrations.versions.239cea6d2452_provenance_redesign
aiida.backends.sqlalchemy.migrations.versions.35d4ee9a1b0e_code_hidden_attr_to_extra
aiida.backends.sqlalchemy.migrations.versions.375c2db70663_dblog_uuid_uniqueness_constraint
aiida.backends.sqlalchemy.migrations.versions.37f3d4882837_make_all_uuid_columns_unique
aiida.backends.sqlalchemy.migrations.versions.59edaf8a8b79_adding_indexes_and_constraints_to_the_
aiida.backends.sqlalchemy.migrations.versions.5a49629f0d45_dblink_indices
aiida.backends.sqlalchemy.migrations.versions.5d4d844852b6_invalidating_node_hash
aiida.backends.sqlalchemy.migrations.versions.5ddd24e52864_dbnode_type_to_dbnode_node_type
aiida.backends.sqlalchemy.migrations.versions.61fc0913fae9_remove_node_prefix
aiida.backends.sqlalchemy.migrations.versions.62fe0d36de90_add_node_uuid_unique_constraint
aiida.backends.sqlalchemy.migrations.versions.6a5c2ea1439d_move_data_within_node_module
aiida.backends.sqlalchemy.migrations.versions.6c629c886f84_process_type
aiida.backends.sqlalchemy.migrations.versions.70c7d732f1b2_delete_dbpath
aiida.backends.sqlalchemy.migrations.versions.7a6587e16f4c_unique_constraints_for_the_db_dbgroup_
aiida.backends.sqlalchemy.migrations.versions.7ca08c391c49_calc_job_option_attribute_keys
aiida.backends.sqlalchemy.migrations.versions.89176227b25_add_indexes_to_dbworkflowdata_table
aiida.backends.sqlalchemy.migrations.versions.a514d673c163_drop_dblock
aiida.backends.sqlalchemy.migrations.versions.a603da2cc809_code_sub_class_of_data
aiida.backends.sqlalchemy.migrations.versions.a6048f0ffca8_update_linktypes
aiida.backends.sqlalchemy.migrations.versions.b8b23ddefad4_dbgroup_name_to_label_type_to_type_string
aiida.backends.sqlalchemy.migrations.versions.ce56d84bcc35_delete_trajectory_symbols_array
aiida.backends.sqlalchemy.migrations.versions.d254fdfed416_rename_parameter_data_to_dict
aiida.backends.sqlalchemy.migrations.versions.e15ef2630a1b_initial_schema
aiida.backends.sqlalchemy.migrations.versions.e72ad251bcdb_dbgroup_class_change_type_string_values
aiida.backends.sqlalchemy.migrations.versions.ea2f50e7f615_dblog_create_uuid_column
aiida.backends.sqlalchemy.migrations.versions.f9a69de76a9a_delete_kombu_tables
aiida.backends.sqlalchemy.models
aiida.backends.sqlalchemy.models.authinfo
aiida.backends.sqlalchemy.models.base
aiida.backends.sqlalchemy.models.comment
aiida.backends.sqlalchemy.models.computer
aiida.backends.sqlalchemy.models.group
aiida.backends.sqlalchemy.models.log
aiida.backends.sqlalchemy.models.node
aiida.backends.sqlalchemy.models.settings
aiida.backends.sqlalchemy.models.user
aiida.backends.sqlalchemy.models.utils
aiida.backends.sqlalchemy.models.workflow
aiida.backends.sqlalchemy.queries
aiida.backends.sqlalchemy.tests
aiida.backends.sqlalchemy.tests.test_generic
aiida.backends.sqlalchemy.tests.test_migrations
aiida.backends.sqlalchemy.tests.test_nodes
aiida.backends.sqlalchemy.tests.test_query
aiida.backends.sqlalchemy.tests.test_schema
aiida.backends.sqlalchemy.tests.test_session
aiida.backends.sqlalchemy.tests.test_utils
aiida.backends.sqlalchemy.tests.testbase
aiida.backends.sqlalchemy.transition_06dj_to_07sqla
aiida.backends.sqlalchemy.utils
aiida.backends.testbase
aiida.backends.testimplbase
aiida.backends.tests
aiida.backends.tests.cmdline
aiida.backends.tests.cmdline.commands
aiida.backends.tests.cmdline.params
aiida.backends.tests.cmdline.params.types
aiida.backends.tests.cmdline.params.types.test_calculation
aiida.backends.tests.cmdline.params.types.test_code
aiida.backends.tests.cmdline.params.types.test_computer
aiida.backends.tests.cmdline.params.types.test_data
aiida.backends.tests.cmdline.params.types.test_group
aiida.backends.tests.cmdline.params.types.test_identifier
aiida.backends.tests.cmdline.params.types.test_node
aiida.backends.tests.cmdline.params.types.test_plugin
aiida.backends.tests.cmdline.utils
aiida.backends.tests.cmdline.utils.test_common
aiida.backends.tests.common
aiida.backends.tests.common.test_archive
aiida.backends.tests.common.test_extendeddicts
aiida.backends.tests.common.test_folders
aiida.backends.tests.common.test_hashing
aiida.backends.tests.common.test_logging
aiida.backends.tests.common.test_serialize
aiida.backends.tests.common.test_timezone
aiida.backends.tests.common.test_utils
aiida.backends.tests.engine
aiida.backends.tests.engine.daemon
aiida.backends.tests.engine.daemon.test_client
aiida.backends.tests.engine.test_calc_job
aiida.backends.tests.engine.test_calcfunctions
aiida.backends.tests.engine.test_class_loader
aiida.backends.tests.engine.test_daemon
aiida.backends.tests.engine.test_futures
aiida.backends.tests.engine.test_launch
aiida.backends.tests.engine.test_persistence
aiida.backends.tests.engine.test_process
aiida.backends.tests.engine.test_process_builder
aiida.backends.tests.engine.test_process_function
aiida.backends.tests.engine.test_process_spec
aiida.backends.tests.engine.test_rmq
aiida.backends.tests.engine.test_run
aiida.backends.tests.engine.test_runners
aiida.backends.tests.engine.test_transport
aiida.backends.tests.engine.test_utils
aiida.backends.tests.engine.test_work_chain
aiida.backends.tests.engine.test_workfunctions
aiida.backends.tests.manage
aiida.backends.tests.manage.configuration
aiida.backends.tests.manage.configuration.migrations
aiida.backends.tests.manage.configuration.migrations.test_migrations
aiida.backends.tests.manage.configuration.test_config
aiida.backends.tests.manage.configuration.test_options
aiida.backends.tests.manage.configuration.test_profile
aiida.backends.tests.manage.external
aiida.backends.tests.manage.external.test_postgres
aiida.backends.tests.orm
aiida.backends.tests.orm.data
aiida.backends.tests.orm.data.test_data
aiida.backends.tests.orm.data.test_remote
aiida.backends.tests.orm.data.test_upf
aiida.backends.tests.orm.implementation
aiida.backends.tests.orm.implementation.test_backend
aiida.backends.tests.orm.implementation.test_comments
aiida.backends.tests.orm.implementation.test_nodes
aiida.backends.tests.orm.node
aiida.backends.tests.orm.node.test_node
aiida.backends.tests.orm.test_authinfos
aiida.backends.tests.orm.test_comments
aiida.backends.tests.orm.test_computers
aiida.backends.tests.orm.test_entities
aiida.backends.tests.orm.test_groups
aiida.backends.tests.orm.test_logs
aiida.backends.tests.orm.test_mixins
aiida.backends.tests.orm.utils
aiida.backends.tests.orm.utils.test_calcjob
aiida.backends.tests.orm.utils.test_loaders
aiida.backends.tests.orm.utils.test_node
aiida.backends.tests.orm.utils.test_repository
aiida.backends.tests.test_base_dataclasses
aiida.backends.tests.test_caching_config
aiida.backends.tests.test_calculation_node
aiida.backends.tests.test_dataclasses
aiida.backends.tests.test_dbimporters
aiida.backends.tests.test_export_and_import
aiida.backends.tests.test_generic
aiida.backends.tests.test_nodes
aiida.backends.tests.test_parsers
aiida.backends.tests.test_plugin_loader
aiida.backends.tests.test_query
aiida.backends.tests.test_restapi
aiida.backends.tests.test_tcodexporter
aiida.backends.tests.utils
aiida.backends.tests.utils.configuration
aiida.backends.tests.utils.fixtures
aiida.backends.tests.utils.processes
aiida.backends.utils
aiida.calculations
aiida.calculations.plugins
aiida.calculations.plugins.arithmetic
aiida.calculations.plugins.arithmetic.add
aiida.calculations.plugins.templatereplacer
aiida.cmdline
aiida.cmdline.params
aiida.cmdline.params.arguments
aiida.cmdline.params.arguments.overridable
aiida.cmdline.params.options
aiida.cmdline.params.options.commands
aiida.cmdline.params.options.commands.code
aiida.cmdline.params.options.commands.computer
aiida.cmdline.params.options.conditional
aiida.cmdline.params.options.interactive
aiida.cmdline.params.options.multivalue
aiida.cmdline.params.options.overridable
aiida.cmdline.params.options.test_conditional
aiida.cmdline.params.options.test_interactive
aiida.cmdline.params.types
aiida.cmdline.params.types.calculation
aiida.cmdline.params.types.choice
aiida.cmdline.params.types.code
aiida.cmdline.params.types.computer
aiida.cmdline.params.types.config
aiida.cmdline.params.types.data
aiida.cmdline.params.types.group
aiida.cmdline.params.types.identifier
aiida.cmdline.params.types.multiple
aiida.cmdline.params.types.node
aiida.cmdline.params.types.nonemptystring
aiida.cmdline.params.types.path
aiida.cmdline.params.types.plugin
aiida.cmdline.params.types.process
aiida.cmdline.params.types.profile
aiida.cmdline.params.types.test_module
aiida.cmdline.params.types.user
aiida.cmdline.params.types.workflow
aiida.cmdline.utils
aiida.cmdline.utils.ascii_vis
aiida.cmdline.utils.common
aiida.cmdline.utils.daemon
aiida.cmdline.utils.decorators
aiida.cmdline.utils.defaults
aiida.cmdline.utils.echo
aiida.cmdline.utils.multi_line_input
aiida.cmdline.utils.pluginable
aiida.cmdline.utils.query
aiida.cmdline.utils.query.calculation
aiida.cmdline.utils.query.formatting
aiida.cmdline.utils.query.mapping
aiida.cmdline.utils.repository
aiida.cmdline.utils.shell
aiida.cmdline.utils.templates
aiida.cmdline.utils.test_multiline
aiida.common
aiida.common.archive
aiida.common.constants
aiida.common.datastructures
aiida.common.escaping
aiida.common.exceptions
aiida.common.extendeddicts
aiida.common.files
aiida.common.folders
aiida.common.hashing
aiida.common.json
aiida.common.lang
aiida.common.links
aiida.common.log
aiida.common.setup
aiida.common.timezone
aiida.common.utils
aiida.common.warnings
aiida.engine
aiida.engine.daemon
aiida.engine.daemon.client
aiida.engine.daemon.execmanager
aiida.engine.daemon.runner
aiida.engine.exceptions
aiida.engine.launch
aiida.engine.persistence
aiida.engine.processes
aiida.engine.processes.builder
aiida.engine.processes.calcjobs
aiida.engine.processes.calcjobs.calcjob
aiida.engine.processes.calcjobs.manager
aiida.engine.processes.calcjobs.tasks
aiida.engine.processes.exit_code
aiida.engine.processes.functions
aiida.engine.processes.futures
aiida.engine.processes.ports
aiida.engine.processes.process
aiida.engine.processes.process_spec
aiida.engine.processes.workchains
aiida.engine.processes.workchains.awaitable
aiida.engine.processes.workchains.context
aiida.engine.processes.workchains.workchain
aiida.engine.runners
aiida.engine.transports
aiida.engine.utils
aiida.manage
aiida.manage.backup
aiida.manage.backup.backup_base
aiida.manage.backup.backup_sqlalchemy
aiida.manage.backup.backup_utils
aiida.manage.caching
aiida.manage.configuration
aiida.manage.configuration.config
aiida.manage.configuration.migrations
aiida.manage.configuration.migrations.migrations
aiida.manage.configuration.migrations.utils
aiida.manage.configuration.options
aiida.manage.configuration.profile
aiida.manage.configuration.settings
aiida.manage.configuration.setup
aiida.manage.configuration.utils
aiida.manage.database
aiida.manage.database.delete
aiida.manage.database.delete.nodes
aiida.manage.database.integrity
aiida.manage.database.integrity.duplicate_uuid
aiida.manage.database.integrity.plugins
aiida.manage.database.integrity.sql
aiida.manage.database.integrity.sql.links
aiida.manage.database.integrity.sql.nodes
aiida.manage.external
aiida.manage.external.postgres
aiida.manage.external.rmq
aiida.manage.fixtures
aiida.manage.manager
aiida.orm
aiida.orm.authinfos
aiida.orm.autogroup
aiida.orm.comments
aiida.orm.computers
aiida.orm.convert
aiida.orm.entities
aiida.orm.groups
aiida.orm.implementation
aiida.orm.implementation.authinfos
aiida.orm.implementation.backends
aiida.orm.implementation.comments
aiida.orm.implementation.computers
aiida.orm.implementation.django
aiida.orm.implementation.django.dummy_model
aiida.orm.implementation.django.entities
aiida.orm.implementation.django.utils
aiida.orm.implementation.groups
aiida.orm.implementation.logs
aiida.orm.implementation.nodes
aiida.orm.implementation.querybuilder
aiida.orm.implementation.sql
aiida.orm.implementation.sql.backends
aiida.orm.implementation.sqlalchemy
aiida.orm.implementation.sqlalchemy.authinfos
aiida.orm.implementation.sqlalchemy.backend
aiida.orm.implementation.sqlalchemy.comments
aiida.orm.implementation.sqlalchemy.computers
aiida.orm.implementation.sqlalchemy.convert
aiida.orm.implementation.sqlalchemy.entities
aiida.orm.implementation.sqlalchemy.groups
aiida.orm.implementation.sqlalchemy.logs
aiida.orm.implementation.sqlalchemy.nodes
aiida.orm.implementation.sqlalchemy.querybuilder
aiida.orm.implementation.sqlalchemy.users
aiida.orm.implementation.sqlalchemy.utils
aiida.orm.implementation.users
aiida.orm.importexport
aiida.orm.logs
aiida.orm.nodes
aiida.orm.nodes.data
aiida.orm.nodes.data.array
aiida.orm.nodes.data.array.array
aiida.orm.nodes.data.array.bands
aiida.orm.nodes.data.array.kpoints
aiida.orm.nodes.data.array.projection
aiida.orm.nodes.data.array.trajectory
aiida.orm.nodes.data.array.xy
aiida.orm.nodes.data.base
aiida.orm.nodes.data.bool
aiida.orm.nodes.data.cif
aiida.orm.nodes.data.code
aiida.orm.nodes.data.data
aiida.orm.nodes.data.dict
aiida.orm.nodes.data.float
aiida.orm.nodes.data.folder
aiida.orm.nodes.data.int
aiida.orm.nodes.data.list
aiida.orm.nodes.data.numeric
aiida.orm.nodes.data.orbital
aiida.orm.nodes.data.remote
aiida.orm.nodes.data.singlefile
aiida.orm.nodes.data.str
aiida.orm.nodes.data.structure
aiida.orm.nodes.data.upf
aiida.orm.nodes.node
aiida.orm.nodes.process
aiida.orm.nodes.process.calculation
aiida.orm.nodes.process.calculation.calcfunction
aiida.orm.nodes.process.calculation.calcjob
aiida.orm.nodes.process.calculation.calculation
aiida.orm.nodes.process.process
aiida.orm.nodes.process.workflow
aiida.orm.nodes.process.workflow.workchain
aiida.orm.nodes.process.workflow.workflow
aiida.orm.nodes.process.workflow.workfunction
aiida.orm.querybuilder
aiida.orm.users
aiida.orm.utils
aiida.orm.utils.builders
aiida.orm.utils.builders.code
aiida.orm.utils.builders.computer
aiida.orm.utils.calcjob
aiida.orm.utils.links
aiida.orm.utils.loaders
aiida.orm.utils.log
aiida.orm.utils.managers
aiida.orm.utils.mixins
aiida.orm.utils.node
aiida.orm.utils.remote
aiida.orm.utils.repository
aiida.orm.utils.serialize
aiida.parsers
aiida.parsers.parser
aiida.parsers.plugins
aiida.parsers.plugins.arithmetic
aiida.parsers.plugins.arithmetic.add
aiida.parsers.plugins.templatereplacer
aiida.plugins
aiida.plugins.entry
aiida.plugins.entry_point
aiida.plugins.factories
aiida.plugins.info
aiida.plugins.registry
aiida.plugins.utils
aiida.restapi
aiida.restapi.api
aiida.restapi.common
aiida.restapi.common.config
aiida.restapi.common.exceptions
aiida.restapi.common.utils
aiida.restapi.resources
aiida.restapi.run_api
aiida.restapi.translator
aiida.restapi.translator.base
aiida.restapi.translator.calculation
aiida.restapi.translator.code
aiida.restapi.translator.computer
aiida.restapi.translator.data
aiida.restapi.translator.data.bands
aiida.restapi.translator.data.cif
aiida.restapi.translator.data.kpoints
aiida.restapi.translator.data.structure
aiida.restapi.translator.data.upf
aiida.restapi.translator.group
aiida.restapi.translator.node
aiida.restapi.translator.user
aiida.schedulers
aiida.schedulers.datastructures
aiida.schedulers.plugins
aiida.schedulers.plugins.direct
aiida.schedulers.plugins.lsf
aiida.schedulers.plugins.pbsbaseclasses
aiida.schedulers.plugins.pbspro
aiida.schedulers.plugins.sge
aiida.schedulers.plugins.slurm
aiida.schedulers.plugins.test_direct
aiida.schedulers.plugins.test_lsf
aiida.schedulers.plugins.test_pbspro
aiida.schedulers.plugins.test_sge
aiida.schedulers.plugins.test_slurm
aiida.schedulers.plugins.test_torque
aiida.schedulers.plugins.torque
aiida.schedulers.scheduler
aiida.schedulers.test_datastructures
aiida.sphinxext
aiida.sphinxext.workchain
aiida.tools
aiida.tools.calculations
aiida.tools.calculations.base
aiida.tools.data
aiida.tools.data.array
aiida.tools.data.array.kpoints
aiida.tools.data.array.kpoints.legacy
aiida.tools.data.array.kpoints.seekpath
aiida.tools.data.array.trajectory
aiida.tools.data.cif
aiida.tools.data.orbital
aiida.tools.data.orbital.orbital
aiida.tools.data.orbital.realhydrogen
aiida.tools.data.structure
aiida.tools.dbexporters
aiida.tools.dbexporters.tcod
aiida.tools.dbexporters.tcod_plugins
aiida.tools.dbimporters
aiida.tools.dbimporters.baseclasses
aiida.tools.dbimporters.plugins
aiida.tools.dbimporters.plugins.cod
aiida.tools.dbimporters.plugins.icsd
aiida.tools.dbimporters.plugins.materialsproject
aiida.tools.dbimporters.plugins.mpds
aiida.tools.dbimporters.plugins.mpod
aiida.tools.dbimporters.plugins.nninc
aiida.tools.dbimporters.plugins.oqmd
aiida.tools.dbimporters.plugins.pcod
aiida.tools.dbimporters.plugins.tcod
aiida.tools.ipython
aiida.tools.ipython.aiida_magic_register
aiida.tools.ipython.ipython_magics
aiida.tools.visualization
aiida.tools.visualization.graphviz
aiida.transports
aiida.transports.cli
aiida.transports.plugins
aiida.transports.plugins.ssh
aiida.transports.plugins.test_ssh
aiida.transports.transport
aiida.transports.util