aiida.orm#

Package Contents#

Classes#

AbstractCode

AbstractNodeMeta

ArrayData

AttributeManager

AuthInfo

AutoGroup

BandsData

BaseType

Bool

CalcFunctionNode

CalcJobNode

CalcJobResultManager

CalculationEntityLoader

CalculationNode

CifData

Code

CodeEntityLoader

Collection

Comment

Computer

ComputerEntityLoader

ContainerizedCode

Data

Dict

Entity

EntityExtras

EntityTypes

EnumData

Float

FolderData

Group

GroupEntityLoader

ImportGroup

InstalledCode

Int

JsonableData

Kind

KpointsData

LinkManager

LinkPair

LinkTriple

List

Log

Node

NodeAttributes

NodeEntityLoader

NodeLinksManager

NodeRepository

NumericType

OrbitalData

OrmEntityLoader

PortableCode

ProcessNode

ProjectionData

QueryBuilder

RemoteData

RemoteStashData

RemoteStashFolderData

SinglefileData

Site

Str

StructureData

TrajectoryData

UpfData

UpfFamily

User

WorkChainNode

WorkFunctionNode

WorkflowNode

XyData

Functions#

OrderSpecifier

cif_from_ase

find_bandgap

get_loader

get_query_type_from_type_string

get_type_string_from_class

has_pycifrw

load_code

load_computer

load_entity

load_group

load_node

load_node_class

pycifrw_from_cif

to_aiida_type

validate_link

Data#

ASCENDING

DESCENDING

API#

aiida.orm.ASCENDING = 'asc'#
class aiida.orm.AbstractCode(default_calc_job_plugin: str | None = None, append_text: str = '', prepend_text: str = '', use_double_quotes: bool = False, is_hidden: bool = False, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

_KEY_ATTRIBUTE_DEFAULT_CALC_JOB_PLUGIN: str = 'input_plugin'#
_KEY_ATTRIBUTE_APPEND_TEXT: str = 'append_text'#
_KEY_ATTRIBUTE_PREPEND_TEXT: str = 'prepend_text'#
_KEY_ATTRIBUTE_USE_DOUBLE_QUOTES: str = 'use_double_quotes'#
_KEY_EXTRA_IS_HIDDEN: str = 'hidden'#
abstract can_run_on_computer(computer: aiida.orm.Computer) → bool#
abstract get_executable() → pathlib.PurePosixPath#
get_executable_cmdline_params(cmdline_params: list[str] | None = None) → list#
get_prepend_cmdline_params(mpi_args: list[str] | None = None, extra_mpirun_params: list[str] | None = None) → list[str]#
validate_working_directory(folder: aiida.common.folders.Folder)#
abstract property full_label: str#
property label: str#
property default_calc_job_plugin: str | None#
property append_text: str#
property prepend_text: str#
property use_double_quotes: bool#
property is_hidden: bool#
get_builder() → aiida.engine.ProcessBuilder#
static cli_validate_label_uniqueness(_, __, value)#
classmethod get_cli_options() → collections.OrderedDict#
classmethod _get_cli_options() → dict#
class aiida.orm.AbstractNodeMeta#

Bases: abc.ABCMeta

__new__(name, bases, namespace, **kwargs)#
class aiida.orm.ArrayData(*args, source=None, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

array_prefix = 'array|'#
_cached_arrays = None#
initialize()#
delete_array(name)#
get_arraynames()#
_arraynames_from_files()#
_arraynames_from_properties()#
get_shape(name)#
get_iterarrays()#
get_array(name)#
clear_internal_cache()#
set_array(name, array)#
_validate()#
_get_array_entries()#
_prepare_json(main_file_name='', comments=True)#
class aiida.orm.AttributeManager(node)#

Initialization

__dir__()#
__iter__()#
_get_dict()#
__getattr__(name)#
__setattr__(name, value)#
__getitem__(name)#
class aiida.orm.AuthInfo(computer: aiida.orm.Computer, user: aiida.orm.User, backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: aiida.orm.entities.Entity[aiida.orm.implementation.BackendAuthInfo, aiida.orm.authinfos.AuthInfoCollection]

Initialization

_CLS_COLLECTION = None#
PROPERTY_WORKDIR = 'workdir'#
__str__() → str#
property enabled: bool#
property computer: aiida.orm.Computer#
property user: aiida.orm.User#
get_auth_params() → Dict[str, Any]#
set_auth_params(auth_params: Dict[str, Any]) → None#
get_metadata() → Dict[str, Any]#
set_metadata(metadata: Dict[str, Any]) → None#
get_workdir() → str#
get_transport() → aiida.transports.Transport#
class aiida.orm.AutoGroup(label: Optional[str] = None, user: Optional[aiida.orm.User] = None, description: str = '', type_string: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: aiida.orm.groups.Group

Initialization

class aiida.orm.BandsData#

Bases: aiida.orm.nodes.data.array.kpoints.KpointsData

set_kpointsdata(kpointsdata)#
_validate_bands_occupations(bands, occupations=None, labels=None)#
set_bands(bands, units=None, occupations=None, labels=None)#
property array_labels#
property units#
_set_pbc(value)#
get_bands(also_occupations=False, also_labels=False)#
_get_bandplot_data(cartesian, prettify_format=None, join_symbol=None, get_segments=False, y_origin=0.0)#
_prepare_agr_batch(main_file_name='', comments=True, prettify_format=None)#
_prepare_dat_multicolumn(main_file_name='', comments=True)#
_prepare_dat_blocks(main_file_name='', comments=True)#
_matplotlib_get_dict(main_file_name='', comments=True, title='', legend=None, legend2=None, y_max_lim=None, y_min_lim=None, y_origin=0.0, prettify_format=None, **kwargs)#
_prepare_mpl_singlefile(*args, **kwargs)#
_prepare_mpl_withjson(main_file_name='', *args, **kwargs)#
_prepare_mpl_pdf(main_file_name='', *args, **kwargs)#
_prepare_mpl_png(main_file_name='', *args, **kwargs)#
static _get_mpl_body_template(paths)#
show_mpl(**kwargs)#
_prepare_gnuplot(main_file_name=None, title='', comments=True, prettify_format=None, y_max_lim=None, y_min_lim=None, y_origin=0.0)#
_prepare_agr(main_file_name='', comments=True, setnumber_offset=0, color_number=1, color_number2=2, legend='', title='', y_max_lim=None, y_min_lim=None, y_origin=0.0, prettify_format=None)#
_get_band_segments(cartesian)#
_prepare_json(main_file_name='', comments=True)#
class aiida.orm.BaseType(value=None, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

property value#
__str__()#
__eq__(other)#
new(value=None)#
class aiida.orm.Bool#

Bases: aiida.orm.nodes.data.base.BaseType

_type = None#
__int__()#
__bool__()#
class aiida.orm.CalcFunctionNode#

Bases: aiida.orm.utils.mixins.FunctionCalculationMixin, aiida.orm.nodes.process.calculation.calculation.CalculationNode

class aiida.orm.CalcJobNode#

Bases: aiida.orm.nodes.process.calculation.calculation.CalculationNode

CALC_JOB_STATE_KEY = 'state'#
IMMIGRATED_KEY = 'imported'#
REMOTE_WORKDIR_KEY = 'remote_workdir'#
RETRIEVE_LIST_KEY = 'retrieve_list'#
RETRIEVE_TEMPORARY_LIST_KEY = 'retrieve_temporary_list'#
SCHEDULER_JOB_ID_KEY = 'job_id'#
SCHEDULER_STATE_KEY = 'scheduler_state'#
SCHEDULER_LAST_CHECK_TIME_KEY = 'scheduler_lastchecktime'#
SCHEDULER_LAST_JOB_INFO_KEY = 'last_job_info'#
SCHEDULER_DETAILED_JOB_INFO_KEY = 'detailed_job_info'#
_tools = None#
property tools: aiida.tools.calculations.CalculationTools#
_updatable_attributes() → Tuple[str, ...]#
_hash_ignored_attributes() → Tuple[str, ...]#
get_builder_restart() → aiida.engine.processes.builder.ProcessBuilder#
property is_imported: bool#
get_option(name: str) → Optional[Any]#
set_option(name: str, value: Any) → None#
get_options() → Dict[str, Any]#
set_options(options: Dict[str, Any]) → None#
get_state() → Optional[aiida.common.datastructures.CalcJobState]#
set_state(state: aiida.common.datastructures.CalcJobState) → None#
delete_state() → None#
set_remote_workdir(remote_workdir: str) → None#
get_remote_workdir() → Optional[str]#
static _validate_retrieval_directive(directives: Sequence[Union[str, Tuple[str, str, str]]]) → None#
set_retrieve_list(retrieve_list: Sequence[Union[str, Tuple[str, str, str]]]) → None#
get_retrieve_list() → Optional[Sequence[Union[str, Tuple[str, str, str]]]]#
set_retrieve_temporary_list(retrieve_temporary_list: Sequence[Union[str, Tuple[str, str, str]]]) → None#
get_retrieve_temporary_list() → Optional[Sequence[Union[str, Tuple[str, str, str]]]]#
set_job_id(job_id: Union[int, str]) → None#
get_job_id() → Optional[str]#
set_scheduler_state(state: aiida.schedulers.datastructures.JobState) → None#
get_scheduler_state() → Optional[aiida.schedulers.datastructures.JobState]#
get_scheduler_lastchecktime() → Optional[datetime.datetime]#
set_detailed_job_info(detailed_job_info: Optional[dict]) → None#
get_detailed_job_info() → Optional[dict]#
set_last_job_info(last_job_info: aiida.schedulers.datastructures.JobInfo) → None#
get_last_job_info() → Optional[aiida.schedulers.datastructures.JobInfo]#
get_authinfo() → aiida.orm.authinfos.AuthInfo#
get_transport() → aiida.transports.Transport#
get_parser_class() → Optional[Type[aiida.parsers.Parser]]#
get_retrieved_node() → Optional[aiida.orm.FolderData]#
property res: aiida.orm.utils.calcjob.CalcJobResultManager#
get_scheduler_stdout() → Optional[AnyStr]#
get_scheduler_stderr() → Optional[AnyStr]#
get_description() → str#
class aiida.orm.CalcJobResultManager(node)#

Initialization

property node#
_load_results()#
get_results()#
__dir__()#
__iter__()#
__getattr__(name)#
__getitem__(name)#
class aiida.orm.CalculationEntityLoader#

Bases: aiida.orm.utils.loaders.OrmEntityLoader

orm_base_class()#
classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')#
class aiida.orm.CalculationNode(backend: Optional[aiida.orm.implementation.StorageBackend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)#

Bases: aiida.orm.nodes.process.process.ProcessNode

Initialization

_storable = True#
_cachable = True#
_unstorable_message = 'storing for this node has been disabled'#
property inputs: aiida.orm.utils.managers.NodeLinksManager#
property outputs: aiida.orm.utils.managers.NodeLinksManager#
class aiida.orm.CifData(ase=None, file=None, filename=None, values=None, scan_type=None, parse_policy=None, **kwargs)#

Bases: aiida.orm.nodes.data.singlefile.SinglefileData

Initialization

_SET_INCOMPATIBILITIES = [('ase', 'file'), ('ase', 'values'), ('file', 'values')]#
_SCAN_TYPES = ('standard', 'flex')#
_SCAN_TYPE_DEFAULT = 'standard'#
_PARSE_POLICIES = ('eager', 'lazy')#
_PARSE_POLICY_DEFAULT = 'eager'#
_values = None#
_ase = None#
static read_cif(fileobj, index=-1, **kwargs)#
classmethod from_md5(md5, backend=None)#
classmethod get_or_create(filename, use_first=False, store_cif=True)#
property ase#
get_ase(**kwargs)#
set_ase(aseatoms)#
property values#
set_values(values)#
parse(scan_type=None)#
store(*args, **kwargs)#
set_file(file, filename=None)#
set_scan_type(scan_type)#
set_parse_policy(parse_policy)#
get_formulae(mode='sum', custom_tags=None)#
get_spacegroup_numbers()#
property has_partial_occupancies#
property has_attached_hydrogens#
property has_undefined_atomic_sites#
property has_atomic_sites#
property has_unknown_species#
generate_md5()#
get_structure(converter='pymatgen', store=False, **kwargs)#
_prepare_cif(**kwargs)#
_get_object_ase()#
_get_object_pycifrw()#
_validate()#
class aiida.orm.Code(remote_computer_exec=None, local_executable=None, input_plugin_name=None, files=None, **kwargs)#

Bases: aiida.orm.nodes.data.code.abstract.AbstractCode

Initialization

HIDDEN_KEY = 'hidden'#
can_run_on_computer(computer: aiida.orm.Computer) → bool#
get_executable() → pathlib.PurePosixPath#
hide()#
reveal()#
property hidden#
set_files(files)#
__str__()#
get_computer_label()#
property full_label#
relabel(new_label)#
get_description()#
classmethod get_code_helper(label, machinename=None, backend=None)#
classmethod get(pk=None, label=None, machinename=None)#
classmethod get_from_string(code_string)#
classmethod list_for_plugin(plugin, labels=True, backend=None)#
_validate()#
validate_remote_exec_path()#
set_prepend_text(code)#
get_prepend_text()#
set_input_plugin_name(input_plugin)#
get_input_plugin_name()#
set_use_double_quotes(use_double_quotes: bool)#
get_use_double_quotes() → bool#
set_append_text(code)#
get_append_text()#
set_local_executable(exec_name)#
get_local_executable()#
set_remote_computer_exec(remote_computer_exec)#
get_remote_exec_path()#
get_remote_computer()#
_set_local()#
_set_remote()#
is_local()#
can_run_on(computer)#
get_execname()#
class aiida.orm.CodeEntityLoader#

Bases: aiida.orm.utils.loaders.OrmEntityLoader

orm_base_class()#
classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')#
class aiida.orm.Collection(entity_class: Type[aiida.orm.entities.EntityType], backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: abc.ABC, typing.Generic[aiida.orm.entities.EntityType]

Initialization

abstract static _entity_base_cls() → Type[aiida.orm.entities.EntityType]#
classmethod get_cached(entity_class: Type[aiida.orm.entities.EntityType], backend: aiida.orm.implementation.StorageBackend)#
__call__(backend: aiida.orm.implementation.StorageBackend) → aiida.orm.entities.CollectionType#
property entity_type: Type[aiida.orm.entities.EntityType]#
property backend: aiida.orm.implementation.StorageBackend#
query(filters: Optional[aiida.orm.querybuilder.FilterType] = None, order_by: Optional[aiida.orm.querybuilder.OrderByType] = None, limit: Optional[int] = None, offset: Optional[int] = None) → aiida.orm.querybuilder.QueryBuilder#
get(**filters: Any) → aiida.orm.entities.EntityType#
find(filters: Optional[aiida.orm.querybuilder.FilterType] = None, order_by: Optional[aiida.orm.querybuilder.OrderByType] = None, limit: Optional[int] = None) → List[aiida.orm.entities.EntityType]#
all() → List[aiida.orm.entities.EntityType]#
count(filters: Optional[aiida.orm.querybuilder.FilterType] = None) → int#
class aiida.orm.Comment(node: aiida.orm.Node, user: aiida.orm.User, content: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: aiida.orm.entities.Entity[aiida.orm.implementation.BackendComment, aiida.orm.comments.CommentCollection]

Initialization

_CLS_COLLECTION = None#
__str__() → str#
property uuid: str#
property ctime: datetime.datetime#
property mtime: datetime.datetime#
set_mtime(value: datetime.datetime) → None#
property node: aiida.orm.Node#
property user: aiida.orm.User#
set_user(value: aiida.orm.User) → None#
property content: str#
set_content(value: str) → None#
class aiida.orm.Computer(label: Optional[str] = None, hostname: str = '', description: str = '', transport_type: str = '', scheduler_type: str = '', workdir: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: aiida.orm.entities.Entity[aiida.orm.implementation.BackendComputer, aiida.orm.computers.ComputerCollection]

Initialization

_logger = None#
PROPERTY_MINIMUM_SCHEDULER_POLL_INTERVAL = 'minimum_scheduler_poll_interval'#
PROPERTY_MINIMUM_SCHEDULER_POLL_INTERVAL__DEFAULT = 10.0#
PROPERTY_WORKDIR = 'workdir'#
PROPERTY_SHEBANG = 'shebang'#
_CLS_COLLECTION = None#
__repr__()#
__str__()#
property uuid: str#
property logger: logging.Logger#
classmethod _label_validator(label: str) → None#
classmethod _hostname_validator(hostname: str) → None#
classmethod _description_validator(description: str) → None#
classmethod _transport_type_validator(transport_type: str) → None#
classmethod _scheduler_type_validator(scheduler_type: str) → None#
classmethod _prepend_text_validator(prepend_text: str) → None#
classmethod _append_text_validator(append_text: str) → None#
classmethod _workdir_validator(workdir: str) → None#
_mpirun_command_validator(mpirun_cmd: Union[List[str], Tuple[str, ...]]) → None#
validate() → None#
classmethod _default_mpiprocs_per_machine_validator(def_cpus_per_machine: Optional[int]) → None#
classmethod default_memory_per_machine_validator(def_memory_per_machine: Optional[int]) → None#
copy() → aiida.orm.computers.Computer#
store() → aiida.orm.computers.Computer#
property label: str#
property description: str#
property hostname: str#
property scheduler_type: str#
property transport_type: str#
property metadata: Dict[str, Any]#
delete_property(name: str, raise_exception: bool = True) → None#
set_property(name: str, value: Any) → None#
get_property(name: str, *args: Any) → Any#
get_prepend_text() → str#
set_prepend_text(val: str) → None#
get_append_text() → str#
set_append_text(val: str) → None#
get_use_double_quotes() → bool#
set_use_double_quotes(val: bool) → None#
get_mpirun_command() → List[str]#
set_mpirun_command(val: Union[List[str], Tuple[str, ...]]) → None#
get_default_mpiprocs_per_machine() → Optional[int]#
set_default_mpiprocs_per_machine(def_cpus_per_machine: Optional[int]) → None#
get_default_memory_per_machine() → Optional[int]#
set_default_memory_per_machine(def_memory_per_machine: Optional[int]) → None#
get_minimum_job_poll_interval() → float#
set_minimum_job_poll_interval(interval: float) → None#
get_workdir() → str#
set_workdir(val: str) → None#
get_shebang() → str#
set_shebang(val: str) → None#
get_authinfo(user: aiida.orm.User) → aiida.orm.AuthInfo#
property is_configured: bool#
is_user_configured(user: aiida.orm.User) → bool#
is_user_enabled(user: aiida.orm.User) → bool#
get_transport(user: Optional[aiida.orm.User] = None) → aiida.transports.Transport#
get_transport_class() → Type[aiida.transports.Transport]#
get_scheduler() → aiida.schedulers.Scheduler#
configure(user: Optional[aiida.orm.User] = None, **kwargs: Any) → aiida.orm.AuthInfo#
get_configuration(user: Optional[aiida.orm.User] = None) → Dict[str, Any]#
class aiida.orm.ComputerEntityLoader#

Bases: aiida.orm.utils.loaders.OrmEntityLoader

orm_base_class()#
classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')#
class aiida.orm.ContainerizedCode(engine_command: str, image_name: str, **kwargs)#

Bases: aiida.orm.nodes.data.code.installed.InstalledCode

Initialization

_KEY_ATTRIBUTE_ENGINE_COMMAND: str = 'engine_command'#
_KEY_ATTRIBUTE_IMAGE_NAME: str = 'image_name'#
property filepath_executable: pathlib.PurePosixPath#
property engine_command: str#
property image_name: str#
get_prepend_cmdline_params(mpi_args: list[str] | None = None, extra_mpirun_params: list[str] | None = None) → list[str]#
classmethod _get_cli_options() → dict#
aiida.orm.DESCENDING = 'desc'#
class aiida.orm.Data(*args, source=None, **kwargs)#

Bases: aiida.orm.nodes.node.Node

Initialization

_source_attributes = ['db_name', 'db_uri', 'uri', 'id', 'version', 'extras', 'source_md5', 'description', 'license']#
_export_format_replacements: Dict[str, str] = None#
_storable = True#
_unstorable_message = 'storing for this node has been disabled'#
__copy__()#
__deepcopy__(memo)#
clone()#
property source#
set_source(source)#
property creator#
_exportcontent(fileformat, main_file_name='', **kwargs)#
export(path, fileformat=None, overwrite=False, **kwargs)#
_get_exporters()#
classmethod get_export_formats()#
importstring(inputstring, fileformat, **kwargs)#
importfile(fname, fileformat=None)#
_get_importers()#
convert(object_format=None, *args)#
_get_converters()#
class aiida.orm.Dict(value=None, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

__getitem__(key)#
__setitem__(key, value)#
__eq__(other)#
__contains__(key: str) → bool#
set_dict(dictionary)#
update_dict(dictionary)#
get_dict()#
keys()#
items()#
property dict#
class aiida.orm.Entity(backend_entity: aiida.orm.entities.BackendEntityType)#

Bases: abc.ABC, typing.Generic[aiida.orm.entities.BackendEntityType, aiida.orm.entities.CollectionType]

Initialization

_CLS_COLLECTION: Type[aiida.orm.entities.CollectionType] = None#
objects() → aiida.orm.entities.CollectionType#
collection() → aiida.orm.entities.CollectionType#
classmethod get(**kwargs)#
classmethod from_backend_entity(backend_entity: aiida.orm.entities.BackendEntityType) → aiida.orm.entities.EntityType#
__getstate__()#
initialize() → None#
property id: int#
property pk: int#
store() → aiida.orm.entities.EntityType#
property is_stored: bool#
property backend: aiida.orm.implementation.StorageBackend#
property backend_entity: aiida.orm.entities.BackendEntityType#
class aiida.orm.EntityExtras(entity: Union[aiida.orm.nodes.node.Node, aiida.orm.groups.Group])#

Initialization

__contains__(key: str) → bool#
property all: Dict[str, Any]#
get(key: str, default: Any = _NO_DEFAULT) → Any#
get_many(keys: List[str]) → List[Any]#
set(key: str, value: Any) → None#
set_many(extras: Dict[str, Any]) → None#
reset(extras: Dict[str, Any]) → None#
delete(key: str) → None#
delete_many(keys: List[str]) → None#
clear() → None#
items() → Iterable[Tuple[str, Any]]#
keys() → Iterable[str]#
class aiida.orm.EntityTypes(*args, **kwds)#

Bases: enum.Enum

Initialization

AUTHINFO = 'authinfo'#
COMMENT = 'comment'#
COMPUTER = 'computer'#
GROUP = 'group'#
LOG = 'log'#
NODE = 'node'#
USER = 'user'#
GROUP_NODE = 'group_node'#
class aiida.orm.EnumData(member: enum.Enum, *args, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

KEY_NAME = 'name'#
KEY_VALUE = 'value'#
KEY_IDENTIFIER = 'identifier'#
property name: str#
property value: Any#
get_enum() → Type[aiida.orm.nodes.data.enum.EnumType]#
get_member() → aiida.orm.nodes.data.enum.EnumType#
__eq__(other: Any) → bool#
class aiida.orm.Float#

Bases: aiida.orm.nodes.data.numeric.NumericType

_type = None#
class aiida.orm.FolderData(**kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

class aiida.orm.Group(label: Optional[str] = None, user: Optional[aiida.orm.User] = None, description: str = '', type_string: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: aiida.orm.entities.Entity[aiida.orm.implementation.BackendGroup, aiida.orm.groups.GroupCollection]

Initialization

_type_string: ClassVar[Optional[str]] = None#
_CLS_COLLECTION = None#
base() → aiida.orm.groups.GroupBase#
__repr__() → str#
__str__() → str#
store() → aiida.orm.groups.SelfType#
entry_point() → Optional[aiida.plugins.entry_point.EntryPoint]#
property uuid: str#
property label: str#
property description: str#
property type_string: str#
property user: aiida.orm.User#
count() → int#
property nodes: aiida.orm.convert.ConvertIterator#
property is_empty: bool#
clear() → None#
add_nodes(nodes: Union[aiida.orm.nodes.Node, Sequence[aiida.orm.nodes.Node]]) → None#
remove_nodes(nodes: Union[aiida.orm.nodes.Node, Sequence[aiida.orm.nodes.Node]]) → None#
is_user_defined() → bool#
_deprecated_extra_methods = None#
__getattr__(name: str) → Any#
class aiida.orm.GroupEntityLoader#

Bases: aiida.orm.utils.loaders.OrmEntityLoader

orm_base_class()#
classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')#
class aiida.orm.ImportGroup(label: Optional[str] = None, user: Optional[aiida.orm.User] = None, description: str = '', type_string: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: aiida.orm.groups.Group

Initialization

class aiida.orm.InstalledCode(computer: aiida.orm.Computer, filepath_executable: str, **kwargs)#

Bases: aiida.orm.nodes.data.code.legacy.Code

Initialization

_KEY_ATTRIBUTE_FILEPATH_EXECUTABLE: str = 'filepath_executable'#
_validate()#
validate_filepath_executable()#
can_run_on_computer(computer: aiida.orm.Computer) → bool#
get_executable() → pathlib.PurePosixPath#
property computer: aiida.orm.Computer#
property full_label: str#
property filepath_executable: pathlib.PurePosixPath#
static cli_validate_label_uniqueness(ctx, _, value)#
classmethod _get_cli_options() → dict#
class aiida.orm.Int#

Bases: aiida.orm.nodes.data.numeric.NumericType

_type = None#
class aiida.orm.JsonableData(obj: aiida.orm.nodes.data.jsonable.JsonSerializableProtocol, *args, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

classmethod _deserialize_float_constants(data: Any)#
_get_object() → aiida.orm.nodes.data.jsonable.JsonSerializableProtocol#
property obj: aiida.orm.nodes.data.jsonable.JsonSerializableProtocol#
class aiida.orm.Kind(**kwargs)#

Initialization

get_raw()#
reset_mass()#
property name#
set_automatic_kind_name(tag=None)#
compare_with(other_kind)#
property mass#
property weights#
get_symbols_string()#
property symbol#
property symbols#
set_symbols_and_weights(symbols, weights)#
property is_alloy#
property has_vacancies#
__repr__()#
__str__()#
class aiida.orm.KpointsData#

Bases: aiida.orm.nodes.data.array.array.ArrayData

get_description()#
property cell#
_set_cell(value)#
property pbc#
_set_pbc(value)#
property labels#
_set_labels(value)#
_change_reference(kpoints, to_cartesian=True)#
set_cell_from_structure(structuredata)#
set_cell(cell, pbc=None)#
property reciprocal_cell#
set_kpoints_mesh(mesh, offset=None)#
get_kpoints_mesh(print_list=False)#
set_kpoints_mesh_from_density(distance, offset=None, force_parity=False)#
property _dimension#
_validate_kpoints_weights(kpoints, weights)#
set_kpoints(kpoints, cartesian=False, labels=None, weights=None, fill_values=0)#
get_kpoints(also_weights=False, cartesian=False)#
class aiida.orm.LinkManager(link_triples: List[aiida.orm.utils.links.LinkTriple])#

Initialization

__iter__() → Iterator[aiida.orm.utils.links.LinkTriple]#
__next__() → Generator[aiida.orm.utils.links.LinkTriple, None, None]#
__bool__()#
next() → Generator[aiida.orm.utils.links.LinkTriple, None, None]#
one() → aiida.orm.utils.links.LinkTriple#
first() → Optional[aiida.orm.utils.links.LinkTriple]#
all() → List[aiida.orm.utils.links.LinkTriple]#
all_nodes() → List[aiida.orm.Node]#
get_node_by_label(label: str) → aiida.orm.Node#
nested(sort=True)#
class aiida.orm.LinkPair#

Bases: typing.NamedTuple

class aiida.orm.LinkTriple#

Bases: typing.NamedTuple

node: aiida.orm.Node = None#
class aiida.orm.List(value=None, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data, collections.abc.MutableSequence

Initialization

_LIST_KEY = 'list'#
__getitem__(item)#
__setitem__(key, value)#
__delitem__(key)#
__len__()#
__str__()#
__eq__(other)#
append(value)#
extend(value)#
insert(i, value)#
remove(value)#
pop(**kwargs)#
index(value)#
count(value)#
sort(key=None, reverse=False)#
reverse()#
get_list()#
set_list(data)#
_using_list_reference()#
class aiida.orm.Log(time: datetime.datetime, loggername: str, levelname: str, dbnode_id: int, message: str = '', metadata: Optional[Dict[str, Any]] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: aiida.orm.entities.Entity[aiida.orm.implementation.BackendLog, aiida.orm.logs.LogCollection]

Initialization

_CLS_COLLECTION = None#
property uuid: str#
property time: datetime.datetime#
property loggername: str#
property levelname: str#
property dbnode_id: int#
property message: str#
property metadata: Dict[str, Any]#
class aiida.orm.Node(backend: Optional[aiida.orm.implementation.StorageBackend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)#

Bases: aiida.orm.entities.Entity[aiida.orm.implementation.BackendNode, aiida.orm.nodes.node.NodeCollection]

Initialization

_CLS_COLLECTION = None#
_CLS_NODE_CACHING = None#
_plugin_type_string: ClassVar[str] = None#
_query_type_string: ClassVar[str] = None#
_logger: Optional[logging.Logger] = None#
_updatable_attributes: Tuple[str, ...] = None#
_hash_ignored_attributes: Tuple[str, ...] = None#
_cachable = False#
_storable = False#
_unstorable_message = 'only Data, WorkflowNode, CalculationNode or their subclasses can be stored'#
base() → aiida.orm.nodes.node.NodeBase#
_check_mutability_attributes(keys: Optional[List[str]] = None) → None#
__eq__(other: Any) → bool#
__hash__() → int#
__repr__() → str#
__str__() → str#
__copy__()#
__deepcopy__(memo)#
_validate() → bool#
_validate_storability() → None#
class_node_type() → str#
entry_point() → Optional[aiida.plugins.entry_point.EntryPoint]#
property logger: Optional[logging.Logger]#
property uuid: str#
property node_type: str#
property process_type: Optional[str]#
property label: str#
property description: str#
property computer: Optional[aiida.orm.computers.Computer]#
property user: aiida.orm.users.User#
property ctime: datetime.datetime#
property mtime: datetime.datetime#
store_all(with_transaction: bool = True) → aiida.orm.nodes.node.Node#
store(with_transaction: bool = True) → aiida.orm.nodes.node.Node#
_store(with_transaction: bool = True, clean: bool = True) → aiida.orm.nodes.node.Node#
_verify_are_parents_stored() → None#
_store_from_cache(cache_node: aiida.orm.nodes.node.Node, with_transaction: bool) → None#
_add_outputs_from_cache(cache_node: aiida.orm.nodes.node.Node) → None#
get_description() → str#
property is_valid_cache: bool#
_deprecated_repo_methods = None#
_deprecated_attr_methods = None#
_deprecated_extra_methods = None#
_deprecated_comment_methods = None#
_deprecated_caching_methods = None#
Collection()#
__getattr__(name: str) → Any#
class aiida.orm.NodeAttributes(node: aiida.orm.nodes.node.Node)#

Initialization

__contains__(key: str) → bool#
property all: Dict[str, Any]#
get(key: str, default=_NO_DEFAULT) → Any#
get_many(keys: List[str]) → List[Any]#
set(key: str, value: Any) → None#
set_many(attributes: Dict[str, Any]) → None#
reset(attributes: Dict[str, Any]) → None#
delete(key: str) → None#
delete_many(keys: List[str]) → None#
clear() → None#
items() → Iterable[Tuple[str, Any]]#
keys() → Iterable[str]#
class aiida.orm.NodeEntityLoader#

Bases: aiida.orm.utils.loaders.OrmEntityLoader

orm_base_class()#
classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')#
class aiida.orm.NodeLinksManager(node, link_type, incoming)#

Initialization

_namespace_separator = '__'#
_construct_attribute_dict(incoming)#
_get_keys()#
__dir__()#
__iter__()#
__getattr__(name)#
__contains__(key)#
__getitem__(name)#
__str__()#
__repr__()#
class aiida.orm.NodeRepository(node: aiida.orm.nodes.node.Node)#

Initialization

property metadata: Dict[str, Any]#
_update_repository_metadata()#
_check_mutability()#
property _repository: aiida.repository.Repository#
_store() → None#
_copy(repo: aiida.orm.nodes.repository.NodeRepository) → None#
_clone(repo: aiida.orm.nodes.repository.NodeRepository) → None#
serialize() → Dict#
hash() → str#
list_objects(path: Optional[str] = None) → List[aiida.repository.File]#
list_object_names(path: Optional[str] = None) → List[str]#
open(path: str, mode='r') → Iterator[Union[BinaryIO, TextIO]]#
get_object(path: Optional[aiida.orm.nodes.repository.FilePath] = None) → aiida.repository.File#
get_object_content(path: str, mode='r') → Union[str, bytes]#
put_object_from_bytes(content: bytes, path: str) → None#
put_object_from_filelike(handle: io.BufferedReader, path: str)#
put_object_from_file(filepath: str, path: str)#
put_object_from_tree(filepath: str, path: Optional[str] = None)#
walk(path: Optional[aiida.orm.nodes.repository.FilePath] = None) → Iterable[Tuple[pathlib.PurePosixPath, List[str], List[str]]]#
glob() → Iterable[pathlib.PurePosixPath]#
copy_tree(target: Union[str, pathlib.Path], path: Optional[aiida.orm.nodes.repository.FilePath] = None) → None#
delete_object(path: str)#
erase()#
class aiida.orm.NumericType#

Bases: aiida.orm.nodes.data.base.BaseType

__add__(other)#
__radd__(other)#
__sub__(other)#
__rsub__(other)#
__mul__(other)#
__rmul__(other)#
__div__(other)#
__rdiv__(other)#
__truediv__(other)#
__rtruediv__(other)#
__floordiv__(other)#
__rfloordiv__(other)#
__pow__(power)#
__lt__(other)#
__le__(other)#
__gt__(other)#
__ge__(other)#
__mod__(other)#
__rmod__(other)#
__float__()#
__int__()#
class aiida.orm.OrbitalData#

Bases: aiida.orm.nodes.data.data.Data

clear_orbitals()#
get_orbitals(**kwargs)#
set_orbitals(orbitals)#
aiida.orm.OrderSpecifier(field, direction)#
class aiida.orm.OrmEntityLoader#
label_ambiguity_breaker = '!'#
abstract orm_base_class()#
abstract classmethod _get_query_builder_label_identifier(identifier, classes, operator='==', project='*')#
classmethod _get_query_builder_id_identifier(identifier, classes)#
classmethod _get_query_builder_uuid_identifier(identifier, classes, query_with_dashes)#
classmethod get_query_builder(identifier, identifier_type=None, sub_classes=None, query_with_dashes=True, operator='==', project='*')#
classmethod get_options(incomplete, project='*')#
classmethod load_entity(identifier, identifier_type=None, sub_classes=None, query_with_dashes=True)#
classmethod get_query_classes(sub_classes=None)#
classmethod infer_identifier_type(value)#
class aiida.orm.PortableCode(filepath_executable: str, filepath_files: pathlib.Path, **kwargs)#

Bases: aiida.orm.nodes.data.code.legacy.Code

Initialization

_KEY_ATTRIBUTE_FILEPATH_EXECUTABLE: str = 'filepath_executable'#
_validate()#
can_run_on_computer(computer: aiida.orm.Computer) → bool#
get_executable() → pathlib.PurePosixPath#
validate_working_directory(folder: aiida.common.folders.Folder)#
property full_label: str#
property filepath_executable: pathlib.PurePosixPath#
classmethod _get_cli_options() → dict#
class aiida.orm.ProcessNode(backend: Optional[aiida.orm.implementation.StorageBackend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)#

Bases: aiida.orm.utils.mixins.Sealable, aiida.orm.nodes.node.Node

Initialization

_CLS_NODE_CACHING = None#
CHECKPOINT_KEY = 'checkpoints'#
EXCEPTION_KEY = 'exception'#
EXIT_MESSAGE_KEY = 'exit_message'#
EXIT_STATUS_KEY = 'exit_status'#
PROCESS_PAUSED_KEY = 'paused'#
PROCESS_LABEL_KEY = 'process_label'#
PROCESS_STATE_KEY = 'process_state'#
PROCESS_STATUS_KEY = 'process_status'#
_unstorable_message = 'only Data, WorkflowNode, CalculationNode or their subclasses can be stored'#
__str__() → str#
_updatable_attributes() → Tuple[str, ...]#
property logger#
get_builder_restart() → aiida.engine.processes.builder.ProcessBuilder#
property process_class: Type[aiida.engine.processes.Process]#
set_process_type(process_type_string: str) → None#
property process_label: Optional[str]#
set_process_label(label: str) → None#
property process_state: Optional[plumpy.process_states.ProcessState]#
set_process_state(state: Union[str, plumpy.process_states.ProcessState, None])#
property process_status: Optional[str]#
set_process_status(status: Optional[str]) → None#
property is_terminated: bool#
property is_excepted: bool#
property is_killed: bool#
property is_finished: bool#
property is_finished_ok: bool#
property is_failed: bool#
property exit_status: Optional[int]#
set_exit_status(status: Union[None, enum.Enum, int]) → None#
property exit_message: Optional[str]#
set_exit_message(message: Optional[str]) → None#
property exception: Optional[str]#
set_exception(exception: str) → None#
property checkpoint: Optional[Dict[str, Any]]#
set_checkpoint(checkpoint: Dict[str, Any]) → None#
delete_checkpoint() → None#
property paused: bool#
pause() → None#
unpause() → None#
property called: List[aiida.orm.nodes.process.process.ProcessNode]#
property called_descendants: List[aiida.orm.nodes.process.process.ProcessNode]#
property caller: Optional[aiida.orm.nodes.process.process.ProcessNode]#
class aiida.orm.ProjectionData(*args, source=None, **kwargs)#

Bases: aiida.orm.nodes.data.orbital.OrbitalData, aiida.orm.nodes.data.array.array.ArrayData

Initialization

_check_projections_bands(projection_array)#
set_reference_bandsdata(value)#
get_reference_bandsdata()#
_find_orbitals_and_indices(**kwargs)#
get_pdos(**kwargs)#
get_projections(**kwargs)#
static _from_index_to_arrayname(index)#
set_projectiondata(list_of_orbitals, list_of_projections=None, list_of_energy=None, list_of_pdos=None, tags=None, bands_check=True)#
abstract set_orbitals(**kwargs)#
class aiida.orm.QueryBuilder(backend: Optional[aiida.orm.implementation.StorageBackend] = None, *, debug: bool = False, path: Optional[Sequence[Union[str, Dict[str, Any], aiida.orm.querybuilder.EntityClsType]]] = (), filters: Optional[Dict[str, aiida.orm.querybuilder.FilterType]] = None, project: Optional[Dict[str, aiida.orm.querybuilder.ProjectType]] = None, limit: Optional[int] = None, offset: Optional[int] = None, order_by: Optional[aiida.orm.querybuilder.OrderByType] = None, distinct: bool = False)#

Initialization

_EDGE_TAG_DELIM = '--'#
_VALID_PROJECTION_KEYS = ('func', 'cast')#
property backend: aiida.orm.implementation.StorageBackend#
as_dict(copy: bool = True) → aiida.orm.implementation.querybuilder.QueryDictType#
property queryhelp: aiida.orm.implementation.querybuilder.QueryDictType#
classmethod from_dict(dct: Dict[str, Any]) → aiida.orm.querybuilder.QueryBuilder#
__repr__() → str#
__str__() → str#
__deepcopy__(memo) → aiida.orm.querybuilder.QueryBuilder#
get_used_tags(vertices: bool = True, edges: bool = True) → List[str]#
_get_unique_tag(classifiers: List[aiida.orm.querybuilder.Classifier]) → str#
append(cls: Optional[Union[aiida.orm.querybuilder.EntityClsType, Sequence[aiida.orm.querybuilder.EntityClsType]]] = None, entity_type: Optional[Union[str, Sequence[str]]] = None, tag: Optional[str] = None, filters: Optional[aiida.orm.querybuilder.FilterType] = None, project: Optional[aiida.orm.querybuilder.ProjectType] = None, subclassing: bool = True, edge_tag: Optional[str] = None, edge_filters: Optional[aiida.orm.querybuilder.FilterType] = None, edge_project: Optional[aiida.orm.querybuilder.ProjectType] = None, outerjoin: bool = False, joining_keyword: Optional[str] = None, joining_value: Optional[Any] = None, orm_base: Optional[str] = None, **kwargs: Any) → aiida.orm.querybuilder.QueryBuilder#
order_by(order_by: aiida.orm.querybuilder.OrderByType) → aiida.orm.querybuilder.QueryBuilder#
add_filter(tagspec: Union[str, aiida.orm.querybuilder.EntityClsType], filter_spec: aiida.orm.querybuilder.FilterType) → aiida.orm.querybuilder.QueryBuilder#
static _process_filters(filters: aiida.orm.querybuilder.FilterType) → Dict[str, Any]#
_add_node_type_filter(tagspec: str, classifiers: List[aiida.orm.querybuilder.Classifier], subclassing: bool)#
_add_process_type_filter(tagspec: str, classifiers: List[aiida.orm.querybuilder.Classifier], subclassing: bool) → None#
_add_group_type_filter(tagspec: str, classifiers: List[aiida.orm.querybuilder.Classifier], subclassing: bool) → None#
add_projection(tag_spec: Union[str, aiida.orm.querybuilder.EntityClsType], projection_spec: aiida.orm.querybuilder.ProjectType) → None#
set_debug(debug: bool) → aiida.orm.querybuilder.QueryBuilder#
debug(msg: str, *objects: Any) → None#
limit(limit: Optional[int]) → aiida.orm.querybuilder.QueryBuilder#
offset(offset: Optional[int]) → aiida.orm.querybuilder.QueryBuilder#
distinct(value: bool = True) → aiida.orm.querybuilder.QueryBuilder#
inputs(**kwargs: Any) → aiida.orm.querybuilder.QueryBuilder#
outputs(**kwargs: Any) → aiida.orm.querybuilder.QueryBuilder#
children(**kwargs: Any) → aiida.orm.querybuilder.QueryBuilder#
parents(**kwargs: Any) → aiida.orm.querybuilder.QueryBuilder#
as_sql(inline: bool = False) → str#
analyze_query(execute: bool = True, verbose: bool = False) → str#
static _get_aiida_entity_res(value) → Any#
first(flat: bool = False) → Optional[list[Any] | Any]#
count() → int#
iterall(batch_size: Optional[int] = 100) → Iterable[List[Any]]#
iterdict(batch_size: Optional[int] = 100) → Iterable[Dict[str, Dict[str, Any]]]#
all(batch_size: Optional[int] = None, flat: bool = False) → Union[List[List[Any]], List[Any]]#
one() → List[Any]#
dict(batch_size: Optional[int] = None) → List[Dict[str, Dict[str, Any]]]#
class aiida.orm.RemoteData(remote_path=None, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

KEY_EXTRA_CLEANED = 'cleaned'#
get_remote_path()#
set_remote_path(val)#
property is_empty#
getfile(relpath, destpath)#
listdir(relpath='.')#
listdir_withattributes(path='.')#
_clean(transport=None)#
_validate()#
get_authinfo()#
class aiida.orm.RemoteStashData(stash_mode: aiida.common.datastructures.StashMode, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

_storable = False#
property stash_mode: aiida.common.datastructures.StashMode#
class aiida.orm.RemoteStashFolderData(stash_mode: aiida.common.datastructures.StashMode, target_basepath: str, source_list: List, **kwargs)#

Bases: aiida.orm.nodes.data.remote.stash.base.RemoteStashData

Initialization

_storable = True#
property target_basepath: str#
property source_list: Union[List, Tuple]#
class aiida.orm.SinglefileData(file, filename=None, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

DEFAULT_FILENAME = 'file.txt'#
property filename#
open(path=None, mode='r')#
get_content()#
set_file(file, filename=None)#
_validate()#
class aiida.orm.Site(**kwargs)#

Initialization

get_raw()#
get_ase(kinds)#
property kind_name#
property position#
__repr__()#
__str__()#
class aiida.orm.Str#

Bases: aiida.orm.nodes.data.base.BaseType

_type = None#
class aiida.orm.StructureData(cell=None, pbc=None, ase=None, pymatgen=None, pymatgen_structure=None, pymatgen_molecule=None, **kwargs)#

Bases: aiida.orm.nodes.data.data.Data

Initialization

_set_incompatibilities = [('ase', 'cell'), ('ase', 'pbc'), ('ase', 'pymatgen'), ('ase', 'pymatgen_molecule'), ('ase', 'pymatg...#
_dimensionality_label = None#
_internal_kind_tags = None#
get_dimensionality()#
set_ase(aseatoms)#
set_pymatgen(obj, **kwargs)#
set_pymatgen_molecule(mol, margin=5)#
set_pymatgen_structure(struct)#
_validate()#
_prepare_xsf(main_file_name='')#
_prepare_cif(main_file_name='')#
_prepare_chemdoodle(main_file_name='')#
_prepare_xyz(main_file_name='')#
_parse_xyz(inputstring)#
_adjust_default_cell(vacuum_factor=1.0, vacuum_addition=10.0, pbc=(False, False, False))#
get_description()#
get_symbols_set()#
get_formula(mode='hill', separator='')#
get_site_kindnames()#
get_composition()#
get_ase()#
get_pymatgen(**kwargs)#
get_pymatgen_structure(**kwargs)#
get_pymatgen_molecule()#
append_kind(kind)#
append_site(site)#
append_atom(**kwargs)#
clear_kinds()#
clear_sites()#
property sites#
property kinds#
get_kind(kind_name)#
get_kind_names()#
property cell#
set_cell(value)#
reset_cell(new_cell)#
reset_sites_positions(new_positions, conserve_particle=True)#
property pbc#
set_pbc(value)#
property cell_lengths#
abstract set_cell_lengths(value)#
property cell_angles#
abstract set_cell_angles(value)#
property is_alloy#
property has_vacancies#
get_cell_volume()#
get_cif(converter='ase', store=False, **kwargs)#
_get_object_phonopyatoms()#
_get_object_ase()#
_get_object_pymatgen(**kwargs)#
_get_object_pymatgen_structure(**kwargs)#
_get_object_pymatgen_molecule(**kwargs)#
class aiida.orm.TrajectoryData(structurelist=None, **kwargs)#

Bases: aiida.orm.nodes.data.array.array.ArrayData

Initialization

_internal_validate(stepids, cells, symbols, positions, times, velocities)#
set_trajectory(symbols, positions, stepids=None, cells=None, times=None, velocities=None)#
set_structurelist(structurelist)#
_validate()#
property numsteps#
property numsites#
get_stepids()#
get_times()#
get_cells()#
property symbols#
get_positions()#
get_velocities()#
get_index_from_stepid(stepid)#
get_step_data(index)#
get_step_structure(index, custom_kinds=None)#
_prepare_xsf(index=None, main_file_name='')#
_prepare_cif(trajectory_index=None, main_file_name='')#
get_structure(store=False, **kwargs)#
get_cif(index=None, **kwargs)#
_parse_xyz_pos(inputstring)#
_parse_xyz_vel(inputstring)#
show_mpl_pos(**kwargs)#
show_mpl_heatmap(**kwargs)#
class aiida.orm.UpfData(file, filename=None, **kwargs)#

Bases: aiida.orm.nodes.data.singlefile.SinglefileData

Initialization

classmethod get_or_create(filepath, use_first=False, store_upf=True)#
store(*args, **kwargs)#
classmethod from_md5(md5, backend=None)#
set_file(file, filename=None)#
get_upf_family_names()#
property element#
property md5sum#
_validate()#
_prepare_upf(main_file_name='')#
classmethod get_upf_group(group_label)#
classmethod get_upf_groups(filter_elements=None, user=None, backend=None)#
_prepare_json(main_file_name='')#
class aiida.orm.UpfFamily(label: Optional[str] = None, user: Optional[aiida.orm.User] = None, description: str = '', type_string: Optional[str] = None, backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: aiida.orm.groups.Group

Initialization

class aiida.orm.User(email: str, first_name: str = '', last_name: str = '', institution: str = '', backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Bases: aiida.orm.entities.Entity[aiida.orm.implementation.BackendUser, aiida.orm.users.UserCollection]

Initialization

_CLS_COLLECTION = None#
__str__() → str#
static normalize_email(email: str) → str#
property email: str#
property first_name: str#
property last_name: str#
property institution: str#
get_full_name() → str#
get_short_name() → str#
property uuid: None#
class aiida.orm.WorkChainNode#

Bases: aiida.orm.nodes.process.workflow.workflow.WorkflowNode

STEPPER_STATE_INFO_KEY = 'stepper_state_info'#
_updatable_attributes() → Tuple[str, ...]#
property stepper_state_info: Optional[str]#
set_stepper_state_info(stepper_state_info: str) → None#
class aiida.orm.WorkFunctionNode#

Bases: aiida.orm.utils.mixins.FunctionCalculationMixin, aiida.orm.nodes.process.workflow.workflow.WorkflowNode

class aiida.orm.WorkflowNode(backend: Optional[aiida.orm.implementation.StorageBackend] = None, user: Optional[aiida.orm.users.User] = None, computer: Optional[aiida.orm.computers.Computer] = None, **kwargs: Any)#

Bases: aiida.orm.nodes.process.process.ProcessNode

Initialization

_storable = True#
_unstorable_message = 'storing for this node has been disabled'#
property inputs: aiida.orm.utils.managers.NodeLinksManager#
property outputs: aiida.orm.utils.managers.NodeLinksManager#
class aiida.orm.XyData#

Bases: aiida.orm.nodes.data.array.array.ArrayData

static _arrayandname_validator(array, name, units)#
set_x(x_array, x_name, x_units)#
set_y(y_arrays, y_names, y_units)#
get_x()#
get_y()#
aiida.orm.cif_from_ase(ase, full_occupancies=False, add_fake_biso=False)#
aiida.orm.find_bandgap(bandsdata, number_electrons=None, fermi_energy=None)#
aiida.orm.get_loader(orm_class)#
aiida.orm.get_query_type_from_type_string(type_string)#
aiida.orm.get_type_string_from_class(class_module, class_name)#
aiida.orm.has_pycifrw()#
aiida.orm.load_code(identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True) → aiida.orm.Code#
aiida.orm.load_computer(identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True) → aiida.orm.Computer#
aiida.orm.load_entity(entity_loader=None, identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True)#
aiida.orm.load_group(identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True) → aiida.orm.Group#
aiida.orm.load_node(identifier=None, pk=None, uuid=None, label=None, sub_classes=None, query_with_dashes=True) → aiida.orm.Node#
aiida.orm.load_node_class(type_string)#
aiida.orm.pycifrw_from_cif(datablocks, loops=None, names=None)#
aiida.orm.to_aiida_type(value)#