aiida.orm.implementation package¶

Module with the implementations of the various backend entities for various database backends.

class aiida.orm.implementation.BackendAuthInfo(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Backend implementation for the AuthInfo ORM class.

METADATA_WORKDIR = 'workdir'¶

__abstractmethods__ = frozenset({'computer', 'enabled', 'get_auth_params', 'get_metadata', 'id', 'is_stored', 'set_auth_params', 'set_metadata', 'store', 'user'})¶

__module__ = 'aiida.orm.implementation.authinfos'¶

_abc_impl = <_abc_data object>¶

abstract property computer¶

Return the computer associated with this instance.

Returns: aiida.orm.implementation.computers.BackendComputer

abstract property enabled¶

Return whether this instance is enabled.

Returns: boolean, True if enabled, False otherwise

abstract get_auth_params()[source]¶

Return the dictionary of authentication parameters

Returns: a dictionary with authentication parameters

abstract get_metadata()[source]¶

Return the dictionary of metadata

Returns: a dictionary with metadata

abstract set_auth_params(auth_params)[source]¶

Set the dictionary of authentication parameters

Parameters: auth_params – a dictionary with authentication parameters

abstract set_metadata(metadata)[source]¶

Set the dictionary of metadata

Parameters: metadata – a dictionary with metadata

abstract property user¶

Return the user associated with this instance.

Returns: aiida.orm.implementation.users.BackendUser

class aiida.orm.implementation.BackendAuthInfoCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of backend AuthInfo entries.

ENTITY_CLASS¶: alias of BackendAuthInfo

__module__ = 'aiida.orm.implementation.authinfos'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.authinfos.BackendAuthInfo],)¶

__parameters__ = ()¶

abstract delete(pk)[source]¶

Delete an entry from the collection.

Parameters: pk – the pk of the entry to delete

abstract get(computer, user)[source]¶

Return an entry from the collection that is configured for the given computer and user

Parameters

computer – a aiida.orm.implementation.computers.BackendComputer instance
user – a aiida.orm.implementation.users.BackendUser instance

Returns

aiida.orm.implementation.authinfos.BackendAuthInfo

Raises

aiida.common.exceptions.NotExistent – if no entry exists for the computer/user pair
aiida.common.exceptions.MultipleObjectsError – if multiple entries exist for the computer/user pair

class aiida.orm.implementation.Backend[source]¶

Bases: abc.ABC

The public interface that defines a backend factory that creates backend specific concrete objects.

__abstractmethods__ = frozenset({'authinfos', 'comments', 'computers', 'get_session', 'groups', 'logs', 'migrate', 'nodes', 'query', 'query_manager', 'transaction', 'users'})¶

__dict__ = mappingproxy({'__module__': 'aiida.orm.implementation.backends', '__doc__': 'The public interface that defines a backend factory that creates backend specific concrete objects.', 'migrate': <function Backend.migrate>, 'authinfos': <abc.abstractproperty object>, 'comments': <abc.abstractproperty object>, 'computers': <abc.abstractproperty object>, 'groups': <abc.abstractproperty object>, 'logs': <abc.abstractproperty object>, 'nodes': <abc.abstractproperty object>, 'query_manager': <abc.abstractproperty object>, 'query': <function Backend.query>, 'users': <abc.abstractproperty object>, 'transaction': <function Backend.transaction>, 'get_session': <function Backend.get_session>, '__dict__': <attribute '__dict__' of 'Backend' objects>, '__weakref__': <attribute '__weakref__' of 'Backend' objects>, '__abstractmethods__': frozenset({'computers', 'comments', 'groups', 'nodes', 'query_manager', 'authinfos', 'users', 'transaction', 'get_session', 'migrate', 'query', 'logs'}), '_abc_impl': <_abc_data object>})¶

__module__ = 'aiida.orm.implementation.backends'¶

__weakref__¶: list of weak references to the object (if defined)

_abc_impl = <_abc_data object>¶

abstract property authinfos¶

Return the collection of authorisation information objects

Returns: the authinfo collection
Return type: aiida.orm.implementation.BackendAuthInfoCollection

abstract property comments¶

Return the collection of comments

Returns: the comment collection
Return type: aiida.orm.implementation.BackendCommentCollection

abstract property computers¶

Return the collection of computers

Returns: the computers collection
Return type: aiida.orm.implementation.BackendComputerCollection

abstract get_session()[source]¶

Return a database session that can be used by the QueryBuilder to perform its query.

Returns: an instance of sqlalchemy.orm.session.Session

abstract property groups¶

Return the collection of groups

Returns: the groups collection
Return type: aiida.orm.implementation.BackendGroupCollection

abstract property logs¶

Return the collection of logs

Returns: the log collection
Return type: aiida.orm.implementation.BackendLogCollection

abstract migrate()[source]¶: Migrate the database to the latest schema generation or version.

abstract property nodes¶

Return the collection of nodes

Returns: the nodes collection
Return type: aiida.orm.implementation.BackendNodeCollection

abstract query()[source]¶

Return an instance of a query builder implementation for this backend

Returns: a new query builder instance
Return type: aiida.orm.implementation.BackendQueryBuilder

abstract property query_manager¶

Return the query manager for the objects stored in the backend

Returns: The query manger
Return type: aiida.backends.general.abstractqueries.AbstractQueryManager

abstract transaction()[source]¶

Get a context manager that can be used as a transaction context for a series of backend operations. If there is an exception within the context then the changes will be rolled back and the state will be as before entering. Transactions can be nested.

Returns: a context manager to group database operations

abstract property users¶

Return the collection of users

Returns: the users collection
Return type: aiida.orm.implementation.BackendUserCollection

class aiida.orm.implementation.BackendEntity(backend)[source]¶

Bases: abc.ABC

An first-class entity in the backend

__abstractmethods__ = frozenset({'id', 'is_stored', 'store'})¶

__dict__ = mappingproxy({'__module__': 'aiida.orm.implementation.backends', '__doc__': 'An first-class entity in the backend', '__init__': <function BackendEntity.__init__>, 'backend': <property object>, 'dbmodel': <property object>, 'id': <abc.abstractproperty object>, 'pk': <property object>, 'store': <function BackendEntity.store>, 'is_stored': <abc.abstractproperty object>, '__dict__': <attribute '__dict__' of 'BackendEntity' objects>, '__weakref__': <attribute '__weakref__' of 'BackendEntity' objects>, '__abstractmethods__': frozenset({'store', 'id', 'is_stored'}), '_abc_impl': <_abc_data object>})¶

__init__(backend)[source]¶: Initialize self. See help(type(self)) for accurate signature.

__module__ = 'aiida.orm.implementation.backends'¶

__weakref__¶: list of weak references to the object (if defined)

_abc_impl = <_abc_data object>¶

property backend¶

Return the backend this entity belongs to

Returns: the backend instance

property dbmodel¶

abstract property id¶

Return the id for this entity.

This is unique only amongst entities of this type for a particular backend.

Returns: the entity id

abstract property is_stored¶

Return whether the entity is stored.

Returns: True if stored, False otherwise
Return type: bool

property pk¶

Return the id for this entity.

This is unique only amongst entities of this type for a particular backend.

Returns: the entity id

abstract store()[source]¶

Store this entity in the backend.

Whether it is possible to call store more than once is delegated to the object itself

class aiida.orm.implementation.BackendCollection(backend)[source]¶

Bases: typing.Generic

Container class that represents a collection of entries of a particular backend entity.

ENTITY_CLASS = None¶

__dict__ = mappingproxy({'__module__': 'aiida.orm.implementation.backends', '__doc__': 'Container class that represents a collection of entries of a particular backend entity.', 'ENTITY_CLASS': None, '__init__': <function BackendCollection.__init__>, 'from_dbmodel': <function BackendCollection.from_dbmodel>, 'backend': <property object>, 'create': <function BackendCollection.create>, '__orig_bases__': (typing.Generic[~EntityType],), '__dict__': <attribute '__dict__' of 'BackendCollection' objects>, '__weakref__': <attribute '__weakref__' of 'BackendCollection' objects>, '__parameters__': (~EntityType,)})¶

__init__(backend)[source]¶

Parameters: backend (aiida.orm.implementation.Backend) – the backend this collection belongs to

__module__ = 'aiida.orm.implementation.backends'¶

__orig_bases__ = (typing.Generic[~EntityType],)¶

__parameters__ = (~EntityType,)¶

__weakref__¶: list of weak references to the object (if defined)

property backend¶

Return the backend.

Return type: aiida.orm.implementation.Backend

create(**kwargs)[source]¶

Create new a entry and set the attributes to those specified in the keyword arguments

Returns: the newly created entry of type ENTITY_CLASS

from_dbmodel(dbmodel)[source]¶

Create an entity from the backend dbmodel

Parameters: dbmodel – the dbmodel to create the entity from
Returns: the entity instance

class aiida.orm.implementation.BackendComment(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Base class for a node comment.

__abstractmethods__ = frozenset({'content', 'ctime', 'id', 'is_stored', 'mtime', 'node', 'set_content', 'set_mtime', 'set_user', 'store', 'user'})¶

__module__ = 'aiida.orm.implementation.comments'¶

_abc_impl = <_abc_data object>¶

abstract property content¶

abstract property ctime¶

abstract property mtime¶

abstract property node¶

abstract set_content(value)[source]¶

abstract set_mtime(value)[source]¶

abstract set_user(value)[source]¶

abstract property user¶

property uuid¶

class aiida.orm.implementation.BackendCommentCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of Comment entries.

ENTITY_CLASS¶: alias of BackendComment

__module__ = 'aiida.orm.implementation.comments'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.comments.BackendComment],)¶

__parameters__ = ()¶

abstract create(node, user, content=None, **kwargs)[source]¶

Create a Comment for a given node and user

Parameters

node – a Node instance
user – a User instance
content – the comment content

Returns

a Comment object associated to the given node and user

abstract delete(comment_id)[source]¶

Remove a Comment from the collection with the given id

Parameters

comment_id (int) – the id of the comment to delete

Raises

TypeError – if comment_id is not an int
NotExistent – if Comment with ID comment_id is not found

abstract delete_all()[source]¶

Delete all Comment entries.

Raises: IntegrityError – if all Comments could not be deleted

abstract delete_many(filters)[source]¶

Delete Comments based on filters

Parameters

filters (dict) – similar to QueryBuilder filter

Returns

(former) PK s of deleted Comments

Return type

list

Raises

TypeError – if filters is not a dict
ValidationError – if filters is empty

class aiida.orm.implementation.BackendComputer(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Base class to map a node in the DB + its permanent repository counterpart.

Stores attributes starting with an underscore.

Caches files and attributes before the first save, and saves everything only on store(). After the call to store(), attributes cannot be changed.

Only after storing (or upon loading from uuid) metadata can be modified and in this case they are directly set on the db.

In the plugin, also set the _plugin_type_string, to be set in the DB in the ‘type’ field.

__abstractmethods__ = frozenset({'description', 'get_description', 'get_metadata', 'get_name', 'get_scheduler_type', 'get_transport_type', 'hostname', 'id', 'is_stored', 'name', 'set_description', 'set_hostname', 'set_metadata', 'set_name', 'set_scheduler_type', 'set_transport_type', 'store'})¶

__module__ = 'aiida.orm.implementation.computers'¶

_abc_impl = <_abc_data object>¶

_logger = <Logger aiida.orm.implementation.computers (REPORT)>¶

abstract property description¶

abstract get_description()[source]¶

get_hostname()[source]¶: Get this computer hostname :rtype: str

abstract get_metadata()[source]¶

abstract get_name()[source]¶

abstract get_scheduler_type()[source]¶

abstract get_transport_type()[source]¶

abstract property hostname¶

abstract property is_stored¶

Is the computer stored?

Returns: True if stored, False otherwise
Return type: bool

abstract property name¶

abstract set_description(val)[source]¶

abstract set_hostname(val)[source]¶: Set the hostname of this computer :param val: The new hostname :type val: str

abstract set_metadata(metadata)[source]¶: Set the metadata.

abstract set_name(val)[source]¶

abstract set_scheduler_type(scheduler_type)[source]¶

abstract set_transport_type(transport_type)[source]¶

class aiida.orm.implementation.BackendComputerCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of Computer entries.

ENTITY_CLASS¶: alias of BackendComputer

__module__ = 'aiida.orm.implementation.computers'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.computers.BackendComputer],)¶

__parameters__ = ()¶

abstract delete(pk)[source]¶

Delete an entry with the given pk

Parameters: pk – the pk of the entry to delete

class aiida.orm.implementation.BackendGroup(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

An AiiDA ORM implementation of group of nodes.

__abstractmethods__ = frozenset({'__int__', 'clear', 'count', 'description', 'id', 'is_stored', 'label', 'nodes', 'store', 'type_string', 'user', 'uuid'})¶

abstract __int__()[source]¶

Convert the class to an integer. This is needed to allow querying with Django. Be careful, though, not to pass it to a wrong field! This only returns the local DB principal key (pk) value.

Returns: the integer pk of the node or None if not stored.

__module__ = 'aiida.orm.implementation.groups'¶

__repr__()[source]¶: Return repr(self).

__str__()[source]¶: Return str(self).

_abc_impl = <_abc_data object>¶

add_nodes(nodes, **kwargs)[source]¶

Add a set of nodes to the group.

Note: all the nodes and the group itself have to be stored.
Parameters: nodes – a list of BackendNode instances to be added to this group

abstract clear()[source]¶: Remove all the nodes from this group.

abstract count()[source]¶

Return the number of entities in this group.

Returns: integer number of entities contained within the group

classmethod create(*args, **kwargs)[source]¶

Create and store a new group.

Note: This method does not check for presence of the group. You may want to use get_or_create().

Returns: group

abstract property description¶

Returns: the description of the group as a string

classmethod get_or_create(*args, **kwargs)[source]¶

Try to retrieve a group from the DB with the given arguments; create (and store) a new group if such a group was not present yet.

Returns: (group, created) where group is the group (new or existing, in any case already stored) and created is a boolean saying

abstract property id¶

Returns: the principal key (the ID) as an integer, or None if the node was not stored yet

abstract property is_stored¶

Return whether the group is stored.

Returns: boolean, True if the group is stored, False otherwise

abstract property label¶

Returns: the name of the group as a string

abstract property nodes¶: Return a generator/iterator that iterates over all nodes and returns the respective AiiDA subclasses of Node, and also allows to ask for the number of nodes in the group using len().

remove_nodes(nodes)[source]¶

Remove a set of nodes from the group.

Note: all the nodes and the group itself have to be stored.
Parameters: nodes – a list of BackendNode instances to be removed from this group

abstract store()[source]¶

Store this entity in the backend.

Whether it is possible to call store more than once is delegated to the object itself

abstract property type_string¶

Returns: the string defining the type of the group

abstract property user¶

Returns: a backend user object, representing the user associated to this group.
Return type: aiida.orm.implementation.BackendUser

abstract property uuid¶

Returns: a string with the uuid

class aiida.orm.implementation.BackendGroupCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of Group entries.

ENTITY_CLASS¶: alias of BackendGroup

__module__ = 'aiida.orm.implementation.groups'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.groups.BackendGroup],)¶

__parameters__ = ()¶

abstract delete(id)[source]¶

Delete a group with the given id

Parameters: id – the id of the group to delete

get(**filters)[source]¶

Get the group matching the given filters

Parameters: filters – the attributes of the group to get
Returns: the group
Return type: aiida.orm.implementation.BackendGroup

abstract query(label=None, type_string=None, pk=None, uuid=None, nodes=None, user=None, node_attributes=None, past_days=None, label_filters=None, **kwargs)[source]¶

Query for groups.

Note

By default, query for user-defined groups only (type_string==””). If you want to query for all type of groups, pass type_string=None. If you want to query for a specific type of groups, pass a specific string as the type_string argument.

Parameters

name – the name of the group
nodes – a node or list of nodes that belongs to the group (alternatively, you can also pass a DbNode or list of DbNodes)
pk – the pk of the group
uuid – the uuid of the group
type_string – the string for the type of node; by default, look only for user-defined groups (see note above).
user – by default, query for groups of all users; if specified, must be a DbUser object, or a string for the user email.
past_days – by default, query for all groups; if specified, query the groups created in the last past_days. Must be a datetime object.
name_filters – dictionary that can contain ‘startswith’, ‘endswith’ or ‘contains’ as keys
node_attributes – if not None, must be a dictionary with format {k: v}. It will filter and return only groups where there is at least a node with an attribute with key=k and value=v. Different keys of the dictionary are joined with AND (that is, the group should satisfy all requirements. v can be a base data type (str, bool, int, float, …) If it is a list or iterable, that the condition is checked so that there should be at least a node in the group with key=k and value=each of the values of the iterable.
kwargs –
any other filter to be passed to DbGroup.objects.filter

Example: if node_attributes = {'elements': ['Ba', 'Ti'], 'md5sum': 'xxx'},
it will find groups that contain the node with md5sum = ‘xxx’, and moreover contain at least one node for element ‘Ba’ and one node for element ‘Ti’.

class aiida.orm.implementation.BackendLog(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Backend Log interface

__abstractmethods__ = frozenset({'dbnode_id', 'id', 'is_stored', 'levelname', 'loggername', 'message', 'metadata', 'store', 'time', 'uuid'})¶

__module__ = 'aiida.orm.implementation.logs'¶

_abc_impl = <_abc_data object>¶

abstract property dbnode_id¶

Get the id of the object that created the log entry

Returns: The id of the object that created the log entry
Return type: int

abstract property levelname¶

The name of the log level

Returns: The entry log level name
Return type: str

abstract property loggername¶

The name of the logger that created this entry

Returns: The entry loggername
Return type: str

abstract property message¶

Get the message corresponding to the entry

Returns: The entry message
Return type: str

abstract property metadata¶

Get the metadata corresponding to the entry

Returns: The entry metadata
Return type: dict

abstract property time¶

Get the time corresponding to the entry

Returns: The entry timestamp
Return type: datetime.datetime

abstract property uuid¶

Get the UUID of the log entry

Returns: The entry’s UUID
Return type: uuid.UUID

class aiida.orm.implementation.BackendLogCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of Log entries.

ENTITY_CLASS¶: alias of BackendLog

__module__ = 'aiida.orm.implementation.logs'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.logs.BackendLog],)¶

__parameters__ = ()¶

abstract delete(log_id)[source]¶

Remove a Log entry from the collection with the given id

Parameters

log_id (int) – id of the Log to delete

Raises

TypeError – if log_id is not an int
NotExistent – if Log with ID log_id is not found

abstract delete_all()[source]¶

Delete all Log entries.

Raises: IntegrityError – if all Logs could not be deleted

abstract delete_many(filters)[source]¶

Delete Logs based on filters

Parameters

filters (dict) – similar to QueryBuilder filter

Returns

(former) PK s of deleted Logs

Return type

list

Raises

TypeError – if filters is not a dict
ValidationError – if filters is empty

class aiida.orm.implementation.BackendNode(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Wrapper around a DbNode instance to set and retrieve data independent of the database implementation.

__abstractmethods__ = frozenset({'add_incoming', 'attributes', 'attributes_items', 'attributes_keys', 'clear_attributes', 'clear_extras', 'clone', 'computer', 'delete_attribute', 'delete_attribute_many', 'delete_extra', 'delete_extra_many', 'extras', 'extras_items', 'extras_keys', 'get_attribute', 'get_attribute_many', 'get_extra', 'get_extra_many', 'id', 'is_stored', 'reset_attributes', 'reset_extras', 'set_attribute', 'set_attribute_many', 'set_extra', 'set_extra_many', 'store', 'user'})¶

__module__ = 'aiida.orm.implementation.nodes'¶

_abc_impl = <_abc_data object>¶

abstract add_incoming(source, link_type, link_label)[source]¶

Add a link of the given type from a given node to ourself.

Parameters

source – the node from which the link is coming
link_type – the link type
link_label – the link label

Returns

True if the proposed link is allowed, False otherwise

Raises

TypeError – if source is not a Node instance or link_type is not a LinkType enum
ValueError – if the proposed link is invalid

abstract property attributes¶

Return the complete attributes dictionary.

Warning

While the node is unstored, this will return references of the attributes on the database model, meaning that changes on the returned values (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned attributes will be a deep copy and mutations of the database attributes will have to go through the appropriate set methods. Therefore, once stored, retrieving a deep copy can be a heavy operation. If you only need the keys or some values, use the iterators attributes_keys and attributes_items, or the getters get_attribute and get_attribute_many instead.

Returns: the attributes as a dictionary

abstract attributes_items()[source]¶

Return an iterator over the attributes.

Returns: an iterator with attribute key value pairs

abstract attributes_keys()[source]¶

Return an iterator over the attribute keys.

Returns: an iterator with attribute keys

abstract clear_attributes()[source]¶: Delete all attributes.

abstract clear_extras()[source]¶: Delete all extras.

abstract clone()[source]¶

Return an unstored clone of ourselves.

Returns: an unstored BackendNode with the exact same attributes and extras as self

abstract property computer¶

Return the computer of this node.

Returns: the computer or None
Return type: BackendComputer or None

property ctime¶

Return the node ctime.

Returns: the ctime

abstract delete_attribute(key)[source]¶

Delete an attribute.

Parameters: key – name of the attribute
Raises: AttributeError – if the attribute does not exist

abstract delete_attribute_many(keys)[source]¶

Delete multiple attributes.

Parameters: keys – names of the attributes to delete
Raises: AttributeError – if at least one of the attribute does not exist

abstract delete_extra(key)[source]¶

Delete an extra.

Parameters: key – name of the extra
Raises: AttributeError – if the extra does not exist

abstract delete_extra_many(keys)[source]¶

Delete multiple extras.

Parameters: keys – names of the extras to delete
Raises: AttributeError – if at least one of the extra does not exist

property description¶

Return the node description.

Returns: the description

abstract property extras¶

Return the complete extras dictionary.

Warning

While the node is unstored, this will return references of the extras on the database model, meaning that changes on the returned values (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned extras will be a deep copy and mutations of the database extras will have to go through the appropriate set methods. Therefore, once stored, retrieving a deep copy can be a heavy operation. If you only need the keys or some values, use the iterators extras_keys and extras_items, or the getters get_extra and get_extra_many instead.

Returns: the extras as a dictionary

abstract extras_items()[source]¶

Return an iterator over the extras.

Returns: an iterator with extra key value pairs

abstract extras_keys()[source]¶

Return an iterator over the extra keys.

Returns: an iterator with extra keys

abstract get_attribute(key)[source]¶

Return the value of an attribute.

Warning

While the node is unstored, this will return a reference of the attribute on the database model, meaning that changes on the returned value (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned attribute will be a deep copy and mutations of the database attributes will have to go through the appropriate set methods.

Parameters: key – name of the attribute
Returns: the value of the attribute
Raises: AttributeError – if the attribute does not exist

abstract get_attribute_many(keys)[source]¶

Return the values of multiple attributes.

Warning

While the node is unstored, this will return references of the attributes on the database model, meaning that changes on the returned values (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned attributes will be a deep copy and mutations of the database attributes will have to go through the appropriate set methods. Therefore, once stored, retrieving a deep copy can be a heavy operation. If you only need the keys or some values, use the iterators attributes_keys and attributes_items, or the getters get_attribute and get_attribute_many instead.

Parameters: keys – a list of attribute names
Returns: a list of attribute values
Raises: AttributeError – if at least one attribute does not exist

abstract get_extra(key)[source]¶

Return the value of an extra.

Warning

While the node is unstored, this will return a reference of the extra on the database model, meaning that changes on the returned value (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned extra will be a deep copy and mutations of the database extras will have to go through the appropriate set methods.

Parameters: key – name of the extra
Returns: the value of the extra
Raises: AttributeError – if the extra does not exist

abstract get_extra_many(keys)[source]¶

Return the values of multiple extras.

Warning

While the node is unstored, this will return references of the extras on the database model, meaning that changes on the returned values (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned extras will be a deep copy and mutations of the database extras will have to go through the appropriate set methods. Therefore, once stored, retrieving a deep copy can be a heavy operation. If you only need the keys or some values, use the iterators extras_keys and extras_items, or the getters get_extra and get_extra_many instead.

Parameters: keys – a list of extra names
Returns: a list of extra values
Raises: AttributeError – if at least one extra does not exist

property label¶

Return the node label.

Returns: the label

property mtime¶

Return the node mtime.

Returns: the mtime

property node_type¶

Return the node type.

Returns: the node type

property process_type¶

Return the node process type.

Returns: the process type

abstract reset_attributes(attributes)[source]¶

Reset the attributes.

Note

This will completely clear any existing attributes and replace them with the new dictionary.

Parameters: attributes – a dictionary with the attributes to set

abstract reset_extras(extras)[source]¶

Reset the extras.

Note

This will completely clear any existing extras and replace them with the new dictionary.

Parameters: extras – a dictionary with the extras to set

abstract set_attribute(key, value)[source]¶

Set an attribute to the given value.

Parameters

key – name of the attribute
value – value of the attribute

abstract set_attribute_many(attributes)[source]¶

Set multiple attributes.

Note

This will override any existing attributes that are present in the new dictionary.

Parameters: attributes – a dictionary with the attributes to set

abstract set_extra(key, value)[source]¶

Set an extra to the given value.

Parameters

key – name of the extra
value – value of the extra

abstract set_extra_many(extras)[source]¶

Set multiple extras.

Note

This will override any existing extras that are present in the new dictionary.

Parameters: extras – a dictionary with the extras to set

abstract store(links=None, with_transaction=True, clean=True)[source]¶

Store the node in the database.

Parameters

links – optional links to add before storing
with_transaction – if False, do not use a transaction because the caller will already have opened one.
clean – boolean, if True, will clean the attributes and extras before attempting to store

abstract property user¶

Return the user of this node.

Returns: the user
Return type: BackendUser

property uuid¶

Return the node UUID.

Returns: the string representation of the UUID
Return type: str or None

class aiida.orm.implementation.BackendNodeCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of BackendNode entries.

ENTITY_CLASS¶: alias of BackendNode

__module__ = 'aiida.orm.implementation.nodes'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.nodes.BackendNode],)¶

__parameters__ = ()¶

abstract delete(pk)[source]¶

Remove a Node entry from the collection with the given id

Parameters: pk – id of the node to delete

abstract get(pk)[source]¶

Return a Node entry from the collection with the given id

Parameters: pk – id of the node

class aiida.orm.implementation.BackendQueryBuilder(backend)[source]¶

Bases: object

Backend query builder interface

property AiidaNode¶: A property, decorated with @property. Returns the implementation for the AiiDA-class for Node

abstract property AuthInfo¶: A property, decorated with @property. Returns the implementation for the AuthInfo

abstract property Comment¶: A property, decorated with @property. Returns the implementation for the Comment

abstract property Computer¶: A property, decorated with @property. Returns the implementation for the Computer

abstract property Group¶: A property, decorated with @property. Returns the implementation for the Group

abstract property Link¶: A property, decorated with @property. Returns the implementation for the DbLink

abstract property Log¶: A property, decorated with @property. Returns the implementation for the Log

abstract property Node¶: Decorated as a property, returns the implementation for DbNode. It needs to return a subclass of sqlalchemy.Base, which means that for different ORM’s a corresponding dummy-model must be written.

abstract property User¶: A property, decorated with @property. Returns the implementation for the User

__dict__ = mappingproxy({'__module__': 'aiida.orm.implementation.querybuilder', '__doc__': 'Backend query builder interface', 'outer_to_inner_schema': None, 'inner_to_outer_schema': None, '__init__': <function BackendQueryBuilder.__init__>, 'Node': <abc.abstractproperty object>, 'Link': <abc.abstractproperty object>, 'Computer': <abc.abstractproperty object>, 'User': <abc.abstractproperty object>, 'Group': <abc.abstractproperty object>, 'AuthInfo': <abc.abstractproperty object>, 'Comment': <abc.abstractproperty object>, 'Log': <abc.abstractproperty object>, 'table_groups_nodes': <abc.abstractproperty object>, 'AiidaNode': <property object>, 'get_session': <function BackendQueryBuilder.get_session>, 'modify_expansions': <function BackendQueryBuilder.modify_expansions>, 'get_filter_expr_from_attributes': <abc.abstractclassmethod object>, 'get_corresponding_properties': <classmethod object>, 'get_corresponding_property': <classmethod object>, 'get_filter_expr_from_column': <classmethod object>, 'get_projectable_attribute': <function BackendQueryBuilder.get_projectable_attribute>, 'get_aiida_res': <function BackendQueryBuilder.get_aiida_res>, 'yield_per': <function BackendQueryBuilder.yield_per>, 'count': <function BackendQueryBuilder.count>, 'first': <function BackendQueryBuilder.first>, 'iterall': <function BackendQueryBuilder.iterall>, 'iterdict': <function BackendQueryBuilder.iterdict>, 'get_table_name': <abc.abstractstaticmethod object>, 'get_column_names': <function BackendQueryBuilder.get_column_names>, 'get_column': <function BackendQueryBuilder.get_column>, '__dict__': <attribute '__dict__' of 'BackendQueryBuilder' objects>, '__weakref__': <attribute '__weakref__' of 'BackendQueryBuilder' objects>})¶

__init__(backend)[source]¶

Parameters: backend – the backend

__module__ = 'aiida.orm.implementation.querybuilder'¶

__weakref__¶: list of weak references to the object (if defined)

count(query)[source]¶

Returns: the number of results

first(query)[source]¶

Executes query in the backend asking for one instance.

Returns: One row of aiida results

get_aiida_res(res)[source]¶

Some instance returned by ORM (django or SA) need to be converted to AiiDA instances (eg nodes). Choice (sqlalchemy_utils) will return their value

Parameters: res – the result returned by the query
Returns: an aiida-compatible instance

get_column(colname, alias)[source]¶: Return the column for a given projection.

abstract get_column_names(alias)[source]¶: Return the column names of the given table (alias).

classmethod get_corresponding_properties(entity_table, given_properties, mapper)[source]¶: This method returns a list of updated properties for a given list of properties. If there is no update for the property, the given property is returned in the list.

classmethod get_corresponding_property(entity_table, given_property, mapper)[source]¶: This method returns an updated property for a given a property. If there is no update for the property, the given property is returned.

abstract classmethod get_filter_expr_from_attributes(operator, value, attr_key, column=None, column_name=None, alias=None)[source]¶

Returns an valid SQLAlchemy expression.

Parameters

operator – The operator provided by the user (‘==’, ‘>’, …)
value – The value to compare with, e.g. (5.0, ‘foo’, [‘a’,’b’])
attr_key (str) – The path to that attribute as a tuple of values. I.e. if that attribute I want to filter by is the 2nd element in a list stored under the key ‘mylist’, this is (‘mylist’, ‘2’).
column – Optional, an instance of sqlalchemy.orm.attributes.InstrumentedAttribute or
column_name (str) – The name of the column, and the backend should get the InstrumentedAttribute.
alias – The aliased class.

Returns

An instance of sqlalchemy.sql.elements.BinaryExpression

classmethod get_filter_expr_from_column(operator, value, column)[source]¶

A method that returns an valid SQLAlchemy expression.

Parameters

operator – The operator provided by the user (‘==’, ‘>’, …)
value – The value to compare with, e.g. (5.0, ‘foo’, [‘a’,’b’])
column – an instance of sqlalchemy.orm.attributes.InstrumentedAttribute or

Returns

An instance of sqlalchemy.sql.elements.BinaryExpression

get_projectable_attribute(alias, column_name, attrpath, cast=None, **kwargs)[source]¶

Returns: An attribute store in a JSON field of the give column

get_session()[source]¶

Returns: a valid session, an instance of sqlalchemy.orm.session.Session

abstract static get_table_name(aliased_class)[source]¶: Returns the table name given an Aliased class.

inner_to_outer_schema = None¶

iterall(query, batch_size, tag_to_index_dict)[source]¶

Returns: An iterator over all the results of a list of lists.

iterdict(query, batch_size, tag_to_projected_properties_dict, tag_to_alias_map)[source]¶

Returns: An iterator over all the results of a list of dictionaries.

abstract modify_expansions(alias, expansions)[source]¶: Modify names of projections if ** was specified. This is important for the schema having attributes in a different table.

outer_to_inner_schema = None¶

abstract property table_groups_nodes¶: A property, decorated with @property. Returns the implementation for the many-to-many relationship between group and nodes.

yield_per(query, batch_size)[source]¶

Parameters: batch_size (int) – Number of rows to yield per step

Yields count rows at a time

Returns: a generator

class aiida.orm.implementation.BackendUser(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

This is the base class for User information in AiiDA. An implementing backend needs to provide a concrete version.

REQUIRED_FIELDS = ['first_name', 'last_name', 'institution']¶

__abstractmethods__ = frozenset({'email', 'first_name', 'id', 'institution', 'is_stored', 'last_name', 'store'})¶

__module__ = 'aiida.orm.implementation.users'¶

_abc_impl = <_abc_data object>¶

abstract property email¶

Get the email address of the user

Returns: the email address

abstract property first_name¶

Get the user’s first name

Returns: the first name
Return type: str

abstract property institution¶

Get the user’s institution

Returns: the institution
Return type: str

abstract property last_name¶

Get the user’s last name

Returns: the last name
Return type: str

property uuid¶

For now users do not have UUIDs so always return false

Returns: None

class aiida.orm.implementation.BackendUserCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

ENTITY_CLASS¶: alias of BackendUser

__module__ = 'aiida.orm.implementation.users'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.users.BackendUser],)¶

__parameters__ = ()¶

Subpackages¶

Submodules¶

Module for the backend implementation of the AuthInfo ORM class.

class aiida.orm.implementation.authinfos.BackendAuthInfo(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Backend implementation for the AuthInfo ORM class.

METADATA_WORKDIR = 'workdir'¶

__abstractmethods__ = frozenset({'computer', 'enabled', 'get_auth_params', 'get_metadata', 'id', 'is_stored', 'set_auth_params', 'set_metadata', 'store', 'user'})¶

__module__ = 'aiida.orm.implementation.authinfos'¶

_abc_impl = <_abc_data object>¶

abstract property computer¶

Return the computer associated with this instance.

Returns: aiida.orm.implementation.computers.BackendComputer

abstract property enabled¶

Return whether this instance is enabled.

Returns: boolean, True if enabled, False otherwise

abstract get_auth_params()[source]¶

Return the dictionary of authentication parameters

Returns: a dictionary with authentication parameters

abstract get_metadata()[source]¶

Return the dictionary of metadata

Returns: a dictionary with metadata

abstract set_auth_params(auth_params)[source]¶

Set the dictionary of authentication parameters

Parameters: auth_params – a dictionary with authentication parameters

abstract set_metadata(metadata)[source]¶

Set the dictionary of metadata

Parameters: metadata – a dictionary with metadata

abstract property user¶

Return the user associated with this instance.

Returns: aiida.orm.implementation.users.BackendUser

class aiida.orm.implementation.authinfos.BackendAuthInfoCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of backend AuthInfo entries.

ENTITY_CLASS¶: alias of BackendAuthInfo

__module__ = 'aiida.orm.implementation.authinfos'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.authinfos.BackendAuthInfo],)¶

__parameters__ = ()¶

abstract delete(pk)[source]¶

Delete an entry from the collection.

Parameters: pk – the pk of the entry to delete

abstract get(computer, user)[source]¶

Return an entry from the collection that is configured for the given computer and user

Parameters

computer – a aiida.orm.implementation.computers.BackendComputer instance
user – a aiida.orm.implementation.users.BackendUser instance

Returns

aiida.orm.implementation.authinfos.BackendAuthInfo

Raises

aiida.common.exceptions.NotExistent – if no entry exists for the computer/user pair
aiida.common.exceptions.MultipleObjectsError – if multiple entries exist for the computer/user pair

Generic backend related objects

class aiida.orm.implementation.backends.Backend[source]¶

Bases: abc.ABC

The public interface that defines a backend factory that creates backend specific concrete objects.

__abstractmethods__ = frozenset({'authinfos', 'comments', 'computers', 'get_session', 'groups', 'logs', 'migrate', 'nodes', 'query', 'query_manager', 'transaction', 'users'})¶

__dict__ = mappingproxy({'__module__': 'aiida.orm.implementation.backends', '__doc__': 'The public interface that defines a backend factory that creates backend specific concrete objects.', 'migrate': <function Backend.migrate>, 'authinfos': <abc.abstractproperty object>, 'comments': <abc.abstractproperty object>, 'computers': <abc.abstractproperty object>, 'groups': <abc.abstractproperty object>, 'logs': <abc.abstractproperty object>, 'nodes': <abc.abstractproperty object>, 'query_manager': <abc.abstractproperty object>, 'query': <function Backend.query>, 'users': <abc.abstractproperty object>, 'transaction': <function Backend.transaction>, 'get_session': <function Backend.get_session>, '__dict__': <attribute '__dict__' of 'Backend' objects>, '__weakref__': <attribute '__weakref__' of 'Backend' objects>, '__abstractmethods__': frozenset({'computers', 'comments', 'groups', 'nodes', 'query_manager', 'authinfos', 'users', 'transaction', 'get_session', 'migrate', 'query', 'logs'}), '_abc_impl': <_abc_data object>})¶

__module__ = 'aiida.orm.implementation.backends'¶

__weakref__¶: list of weak references to the object (if defined)

_abc_impl = <_abc_data object>¶

abstract property authinfos¶

Return the collection of authorisation information objects

Returns: the authinfo collection
Return type: aiida.orm.implementation.BackendAuthInfoCollection

abstract property comments¶

Return the collection of comments

Returns: the comment collection
Return type: aiida.orm.implementation.BackendCommentCollection

abstract property computers¶

Return the collection of computers

Returns: the computers collection
Return type: aiida.orm.implementation.BackendComputerCollection

abstract get_session()[source]¶

Return a database session that can be used by the QueryBuilder to perform its query.

Returns: an instance of sqlalchemy.orm.session.Session

abstract property groups¶

Return the collection of groups

Returns: the groups collection
Return type: aiida.orm.implementation.BackendGroupCollection

abstract property logs¶

Return the collection of logs

Returns: the log collection
Return type: aiida.orm.implementation.BackendLogCollection

abstract migrate()[source]¶: Migrate the database to the latest schema generation or version.

abstract property nodes¶

Return the collection of nodes

Returns: the nodes collection
Return type: aiida.orm.implementation.BackendNodeCollection

abstract query()[source]¶

Return an instance of a query builder implementation for this backend

Returns: a new query builder instance
Return type: aiida.orm.implementation.BackendQueryBuilder

abstract property query_manager¶

Return the query manager for the objects stored in the backend

Returns: The query manger
Return type: aiida.backends.general.abstractqueries.AbstractQueryManager

abstract transaction()[source]¶

Get a context manager that can be used as a transaction context for a series of backend operations. If there is an exception within the context then the changes will be rolled back and the state will be as before entering. Transactions can be nested.

Returns: a context manager to group database operations

abstract property users¶

Return the collection of users

Returns: the users collection
Return type: aiida.orm.implementation.BackendUserCollection

class aiida.orm.implementation.backends.BackendEntity(backend)[source]¶

Bases: abc.ABC

An first-class entity in the backend

__abstractmethods__ = frozenset({'id', 'is_stored', 'store'})¶

__dict__ = mappingproxy({'__module__': 'aiida.orm.implementation.backends', '__doc__': 'An first-class entity in the backend', '__init__': <function BackendEntity.__init__>, 'backend': <property object>, 'dbmodel': <property object>, 'id': <abc.abstractproperty object>, 'pk': <property object>, 'store': <function BackendEntity.store>, 'is_stored': <abc.abstractproperty object>, '__dict__': <attribute '__dict__' of 'BackendEntity' objects>, '__weakref__': <attribute '__weakref__' of 'BackendEntity' objects>, '__abstractmethods__': frozenset({'store', 'id', 'is_stored'}), '_abc_impl': <_abc_data object>})¶

__init__(backend)[source]¶: Initialize self. See help(type(self)) for accurate signature.

__module__ = 'aiida.orm.implementation.backends'¶

__weakref__¶: list of weak references to the object (if defined)

_abc_impl = <_abc_data object>¶

property backend¶

Return the backend this entity belongs to

Returns: the backend instance

property dbmodel¶

abstract property id¶

Return the id for this entity.

This is unique only amongst entities of this type for a particular backend.

Returns: the entity id

abstract property is_stored¶

Return whether the entity is stored.

Returns: True if stored, False otherwise
Return type: bool

property pk¶

Return the id for this entity.

This is unique only amongst entities of this type for a particular backend.

Returns: the entity id

abstract store()[source]¶

Store this entity in the backend.

Whether it is possible to call store more than once is delegated to the object itself

class aiida.orm.implementation.backends.BackendCollection(backend)[source]¶

Bases: typing.Generic

Container class that represents a collection of entries of a particular backend entity.

ENTITY_CLASS = None¶

__dict__ = mappingproxy({'__module__': 'aiida.orm.implementation.backends', '__doc__': 'Container class that represents a collection of entries of a particular backend entity.', 'ENTITY_CLASS': None, '__init__': <function BackendCollection.__init__>, 'from_dbmodel': <function BackendCollection.from_dbmodel>, 'backend': <property object>, 'create': <function BackendCollection.create>, '__orig_bases__': (typing.Generic[~EntityType],), '__dict__': <attribute '__dict__' of 'BackendCollection' objects>, '__weakref__': <attribute '__weakref__' of 'BackendCollection' objects>, '__parameters__': (~EntityType,)})¶

__init__(backend)[source]¶

Parameters: backend (aiida.orm.implementation.Backend) – the backend this collection belongs to

__module__ = 'aiida.orm.implementation.backends'¶

__orig_bases__ = (typing.Generic[~EntityType],)¶

__parameters__ = (~EntityType,)¶

__weakref__¶: list of weak references to the object (if defined)

property backend¶

Return the backend.

Return type: aiida.orm.implementation.Backend

create(**kwargs)[source]¶

Create new a entry and set the attributes to those specified in the keyword arguments

Returns: the newly created entry of type ENTITY_CLASS

from_dbmodel(dbmodel)[source]¶

Create an entity from the backend dbmodel

Parameters: dbmodel – the dbmodel to create the entity from
Returns: the entity instance

Module for comment backend classes.

class aiida.orm.implementation.comments.BackendComment(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Base class for a node comment.

__abstractmethods__ = frozenset({'content', 'ctime', 'id', 'is_stored', 'mtime', 'node', 'set_content', 'set_mtime', 'set_user', 'store', 'user'})¶

__module__ = 'aiida.orm.implementation.comments'¶

_abc_impl = <_abc_data object>¶

abstract property content¶

abstract property ctime¶

abstract property mtime¶

abstract property node¶

abstract set_content(value)[source]¶

abstract set_mtime(value)[source]¶

abstract set_user(value)[source]¶

abstract property user¶

property uuid¶

class aiida.orm.implementation.comments.BackendCommentCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of Comment entries.

ENTITY_CLASS¶: alias of BackendComment

__module__ = 'aiida.orm.implementation.comments'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.comments.BackendComment],)¶

__parameters__ = ()¶

abstract create(node, user, content=None, **kwargs)[source]¶

Create a Comment for a given node and user

Parameters

node – a Node instance
user – a User instance
content – the comment content

Returns

a Comment object associated to the given node and user

abstract delete(comment_id)[source]¶

Remove a Comment from the collection with the given id

Parameters

comment_id (int) – the id of the comment to delete

Raises

TypeError – if comment_id is not an int
NotExistent – if Comment with ID comment_id is not found

abstract delete_all()[source]¶

Delete all Comment entries.

Raises: IntegrityError – if all Comments could not be deleted

abstract delete_many(filters)[source]¶

Delete Comments based on filters

Parameters

filters (dict) – similar to QueryBuilder filter

Returns

(former) PK s of deleted Comments

Return type

list

Raises

TypeError – if filters is not a dict
ValidationError – if filters is empty

Backend specific computer objects and methods

class aiida.orm.implementation.computers.BackendComputer(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Base class to map a node in the DB + its permanent repository counterpart.

Stores attributes starting with an underscore.

Caches files and attributes before the first save, and saves everything only on store(). After the call to store(), attributes cannot be changed.

Only after storing (or upon loading from uuid) metadata can be modified and in this case they are directly set on the db.

In the plugin, also set the _plugin_type_string, to be set in the DB in the ‘type’ field.

__abstractmethods__ = frozenset({'description', 'get_description', 'get_metadata', 'get_name', 'get_scheduler_type', 'get_transport_type', 'hostname', 'id', 'is_stored', 'name', 'set_description', 'set_hostname', 'set_metadata', 'set_name', 'set_scheduler_type', 'set_transport_type', 'store'})¶

__module__ = 'aiida.orm.implementation.computers'¶

_abc_impl = <_abc_data object>¶

_logger = <Logger aiida.orm.implementation.computers (REPORT)>¶

abstract property description¶

abstract get_description()[source]¶

get_hostname()[source]¶: Get this computer hostname :rtype: str

abstract get_metadata()[source]¶

abstract get_name()[source]¶

abstract get_scheduler_type()[source]¶

abstract get_transport_type()[source]¶

abstract property hostname¶

abstract property is_stored¶

Is the computer stored?

Returns: True if stored, False otherwise
Return type: bool

abstract property name¶

abstract set_description(val)[source]¶

abstract set_hostname(val)[source]¶: Set the hostname of this computer :param val: The new hostname :type val: str

abstract set_metadata(metadata)[source]¶: Set the metadata.

abstract set_name(val)[source]¶

abstract set_scheduler_type(scheduler_type)[source]¶

abstract set_transport_type(transport_type)[source]¶

class aiida.orm.implementation.computers.BackendComputerCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of Computer entries.

ENTITY_CLASS¶: alias of BackendComputer

__module__ = 'aiida.orm.implementation.computers'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.computers.BackendComputer],)¶

__parameters__ = ()¶

abstract delete(pk)[source]¶

Delete an entry with the given pk

Parameters: pk – the pk of the entry to delete

Backend group module

class aiida.orm.implementation.groups.BackendGroup(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

An AiiDA ORM implementation of group of nodes.

__abstractmethods__ = frozenset({'__int__', 'clear', 'count', 'description', 'id', 'is_stored', 'label', 'nodes', 'store', 'type_string', 'user', 'uuid'})¶

abstract __int__()[source]¶

Convert the class to an integer. This is needed to allow querying with Django. Be careful, though, not to pass it to a wrong field! This only returns the local DB principal key (pk) value.

Returns: the integer pk of the node or None if not stored.

__module__ = 'aiida.orm.implementation.groups'¶

__repr__()[source]¶: Return repr(self).

__str__()[source]¶: Return str(self).

_abc_impl = <_abc_data object>¶

add_nodes(nodes, **kwargs)[source]¶

Add a set of nodes to the group.

Note: all the nodes and the group itself have to be stored.
Parameters: nodes – a list of BackendNode instances to be added to this group

abstract clear()[source]¶: Remove all the nodes from this group.

abstract count()[source]¶

Return the number of entities in this group.

Returns: integer number of entities contained within the group

classmethod create(*args, **kwargs)[source]¶

Create and store a new group.

Note: This method does not check for presence of the group. You may want to use get_or_create().

Returns: group

abstract property description¶

Returns: the description of the group as a string

classmethod get_or_create(*args, **kwargs)[source]¶

Try to retrieve a group from the DB with the given arguments; create (and store) a new group if such a group was not present yet.

Returns: (group, created) where group is the group (new or existing, in any case already stored) and created is a boolean saying

abstract property id¶

Returns: the principal key (the ID) as an integer, or None if the node was not stored yet

abstract property is_stored¶

Return whether the group is stored.

Returns: boolean, True if the group is stored, False otherwise

abstract property label¶

Returns: the name of the group as a string

abstract property nodes¶: Return a generator/iterator that iterates over all nodes and returns the respective AiiDA subclasses of Node, and also allows to ask for the number of nodes in the group using len().

remove_nodes(nodes)[source]¶

Remove a set of nodes from the group.

Note: all the nodes and the group itself have to be stored.
Parameters: nodes – a list of BackendNode instances to be removed from this group

abstract store()[source]¶

Store this entity in the backend.

Whether it is possible to call store more than once is delegated to the object itself

abstract property type_string¶

Returns: the string defining the type of the group

abstract property user¶

Returns: a backend user object, representing the user associated to this group.
Return type: aiida.orm.implementation.BackendUser

abstract property uuid¶

Returns: a string with the uuid

class aiida.orm.implementation.groups.BackendGroupCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of Group entries.

ENTITY_CLASS¶: alias of BackendGroup

__module__ = 'aiida.orm.implementation.groups'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.groups.BackendGroup],)¶

__parameters__ = ()¶

abstract delete(id)[source]¶

Delete a group with the given id

Parameters: id – the id of the group to delete

get(**filters)[source]¶

Get the group matching the given filters

Parameters: filters – the attributes of the group to get
Returns: the group
Return type: aiida.orm.implementation.BackendGroup

abstract query(label=None, type_string=None, pk=None, uuid=None, nodes=None, user=None, node_attributes=None, past_days=None, label_filters=None, **kwargs)[source]¶

Query for groups.

Note

By default, query for user-defined groups only (type_string==””). If you want to query for all type of groups, pass type_string=None. If you want to query for a specific type of groups, pass a specific string as the type_string argument.

Parameters

name – the name of the group
nodes – a node or list of nodes that belongs to the group (alternatively, you can also pass a DbNode or list of DbNodes)
pk – the pk of the group
uuid – the uuid of the group
type_string – the string for the type of node; by default, look only for user-defined groups (see note above).
user – by default, query for groups of all users; if specified, must be a DbUser object, or a string for the user email.
past_days – by default, query for all groups; if specified, query the groups created in the last past_days. Must be a datetime object.
name_filters – dictionary that can contain ‘startswith’, ‘endswith’ or ‘contains’ as keys
node_attributes – if not None, must be a dictionary with format {k: v}. It will filter and return only groups where there is at least a node with an attribute with key=k and value=v. Different keys of the dictionary are joined with AND (that is, the group should satisfy all requirements. v can be a base data type (str, bool, int, float, …) If it is a list or iterable, that the condition is checked so that there should be at least a node in the group with key=k and value=each of the values of the iterable.
kwargs –
any other filter to be passed to DbGroup.objects.filter

Example: if node_attributes = {'elements': ['Ba', 'Ti'], 'md5sum': 'xxx'},
it will find groups that contain the node with md5sum = ‘xxx’, and moreover contain at least one node for element ‘Ba’ and one node for element ‘Ti’.

Backend group module

class aiida.orm.implementation.logs.BackendLog(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Backend Log interface

__abstractmethods__ = frozenset({'dbnode_id', 'id', 'is_stored', 'levelname', 'loggername', 'message', 'metadata', 'store', 'time', 'uuid'})¶

__module__ = 'aiida.orm.implementation.logs'¶

_abc_impl = <_abc_data object>¶

abstract property dbnode_id¶

Get the id of the object that created the log entry

Returns: The id of the object that created the log entry
Return type: int

abstract property levelname¶

The name of the log level

Returns: The entry log level name
Return type: str

abstract property loggername¶

The name of the logger that created this entry

Returns: The entry loggername
Return type: str

abstract property message¶

Get the message corresponding to the entry

Returns: The entry message
Return type: str

abstract property metadata¶

Get the metadata corresponding to the entry

Returns: The entry metadata
Return type: dict

abstract property time¶

Get the time corresponding to the entry

Returns: The entry timestamp
Return type: datetime.datetime

abstract property uuid¶

Get the UUID of the log entry

Returns: The entry’s UUID
Return type: uuid.UUID

class aiida.orm.implementation.logs.BackendLogCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of Log entries.

ENTITY_CLASS¶: alias of BackendLog

__module__ = 'aiida.orm.implementation.logs'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.logs.BackendLog],)¶

__parameters__ = ()¶

abstract delete(log_id)[source]¶

Remove a Log entry from the collection with the given id

Parameters

log_id (int) – id of the Log to delete

Raises

TypeError – if log_id is not an int
NotExistent – if Log with ID log_id is not found

abstract delete_all()[source]¶

Delete all Log entries.

Raises: IntegrityError – if all Logs could not be deleted

abstract delete_many(filters)[source]¶

Delete Logs based on filters

Parameters

filters (dict) – similar to QueryBuilder filter

Returns

(former) PK s of deleted Logs

Return type

list

Raises

TypeError – if filters is not a dict
ValidationError – if filters is empty

Abstract BackendNode and BackendNodeCollection implementation.

class aiida.orm.implementation.nodes.BackendNode(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

Wrapper around a DbNode instance to set and retrieve data independent of the database implementation.

__abstractmethods__ = frozenset({'add_incoming', 'attributes', 'attributes_items', 'attributes_keys', 'clear_attributes', 'clear_extras', 'clone', 'computer', 'delete_attribute', 'delete_attribute_many', 'delete_extra', 'delete_extra_many', 'extras', 'extras_items', 'extras_keys', 'get_attribute', 'get_attribute_many', 'get_extra', 'get_extra_many', 'id', 'is_stored', 'reset_attributes', 'reset_extras', 'set_attribute', 'set_attribute_many', 'set_extra', 'set_extra_many', 'store', 'user'})¶

__module__ = 'aiida.orm.implementation.nodes'¶

_abc_impl = <_abc_data object>¶

abstract add_incoming(source, link_type, link_label)[source]¶

Add a link of the given type from a given node to ourself.

Parameters

source – the node from which the link is coming
link_type – the link type
link_label – the link label

Returns

True if the proposed link is allowed, False otherwise

Raises

TypeError – if source is not a Node instance or link_type is not a LinkType enum
ValueError – if the proposed link is invalid

abstract property attributes¶

Return the complete attributes dictionary.

Warning

While the node is unstored, this will return references of the attributes on the database model, meaning that changes on the returned values (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned attributes will be a deep copy and mutations of the database attributes will have to go through the appropriate set methods. Therefore, once stored, retrieving a deep copy can be a heavy operation. If you only need the keys or some values, use the iterators attributes_keys and attributes_items, or the getters get_attribute and get_attribute_many instead.

Returns: the attributes as a dictionary

abstract attributes_items()[source]¶

Return an iterator over the attributes.

Returns: an iterator with attribute key value pairs

abstract attributes_keys()[source]¶

Return an iterator over the attribute keys.

Returns: an iterator with attribute keys

abstract clear_attributes()[source]¶: Delete all attributes.

abstract clear_extras()[source]¶: Delete all extras.

abstract clone()[source]¶

Return an unstored clone of ourselves.

Returns: an unstored BackendNode with the exact same attributes and extras as self

abstract property computer¶

Return the computer of this node.

Returns: the computer or None
Return type: BackendComputer or None

property ctime¶

Return the node ctime.

Returns: the ctime

abstract delete_attribute(key)[source]¶

Delete an attribute.

Parameters: key – name of the attribute
Raises: AttributeError – if the attribute does not exist

abstract delete_attribute_many(keys)[source]¶

Delete multiple attributes.

Parameters: keys – names of the attributes to delete
Raises: AttributeError – if at least one of the attribute does not exist

abstract delete_extra(key)[source]¶

Delete an extra.

Parameters: key – name of the extra
Raises: AttributeError – if the extra does not exist

abstract delete_extra_many(keys)[source]¶

Delete multiple extras.

Parameters: keys – names of the extras to delete
Raises: AttributeError – if at least one of the extra does not exist

property description¶

Return the node description.

Returns: the description

abstract property extras¶

Return the complete extras dictionary.

Warning

While the node is unstored, this will return references of the extras on the database model, meaning that changes on the returned values (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned extras will be a deep copy and mutations of the database extras will have to go through the appropriate set methods. Therefore, once stored, retrieving a deep copy can be a heavy operation. If you only need the keys or some values, use the iterators extras_keys and extras_items, or the getters get_extra and get_extra_many instead.

Returns: the extras as a dictionary

abstract extras_items()[source]¶

Return an iterator over the extras.

Returns: an iterator with extra key value pairs

abstract extras_keys()[source]¶

Return an iterator over the extra keys.

Returns: an iterator with extra keys

abstract get_attribute(key)[source]¶

Return the value of an attribute.

Warning

While the node is unstored, this will return a reference of the attribute on the database model, meaning that changes on the returned value (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned attribute will be a deep copy and mutations of the database attributes will have to go through the appropriate set methods.

Parameters: key – name of the attribute
Returns: the value of the attribute
Raises: AttributeError – if the attribute does not exist

abstract get_attribute_many(keys)[source]¶

Return the values of multiple attributes.

Warning

While the node is unstored, this will return references of the attributes on the database model, meaning that changes on the returned values (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned attributes will be a deep copy and mutations of the database attributes will have to go through the appropriate set methods. Therefore, once stored, retrieving a deep copy can be a heavy operation. If you only need the keys or some values, use the iterators attributes_keys and attributes_items, or the getters get_attribute and get_attribute_many instead.

Parameters: keys – a list of attribute names
Returns: a list of attribute values
Raises: AttributeError – if at least one attribute does not exist

abstract get_extra(key)[source]¶

Return the value of an extra.

Warning

While the node is unstored, this will return a reference of the extra on the database model, meaning that changes on the returned value (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned extra will be a deep copy and mutations of the database extras will have to go through the appropriate set methods.

Parameters: key – name of the extra
Returns: the value of the extra
Raises: AttributeError – if the extra does not exist

abstract get_extra_many(keys)[source]¶

Return the values of multiple extras.

Warning

While the node is unstored, this will return references of the extras on the database model, meaning that changes on the returned values (if they are mutable themselves, e.g. a list or dictionary) will automatically be reflected on the database model as well. As soon as the node is stored, the returned extras will be a deep copy and mutations of the database extras will have to go through the appropriate set methods. Therefore, once stored, retrieving a deep copy can be a heavy operation. If you only need the keys or some values, use the iterators extras_keys and extras_items, or the getters get_extra and get_extra_many instead.

Parameters: keys – a list of extra names
Returns: a list of extra values
Raises: AttributeError – if at least one extra does not exist

property label¶

Return the node label.

Returns: the label

property mtime¶

Return the node mtime.

Returns: the mtime

property node_type¶

Return the node type.

Returns: the node type

property process_type¶

Return the node process type.

Returns: the process type

abstract reset_attributes(attributes)[source]¶

Reset the attributes.

Note

This will completely clear any existing attributes and replace them with the new dictionary.

Parameters: attributes – a dictionary with the attributes to set

abstract reset_extras(extras)[source]¶

Reset the extras.

Note

This will completely clear any existing extras and replace them with the new dictionary.

Parameters: extras – a dictionary with the extras to set

abstract set_attribute(key, value)[source]¶

Set an attribute to the given value.

Parameters

key – name of the attribute
value – value of the attribute

abstract set_attribute_many(attributes)[source]¶

Set multiple attributes.

Note

This will override any existing attributes that are present in the new dictionary.

Parameters: attributes – a dictionary with the attributes to set

abstract set_extra(key, value)[source]¶

Set an extra to the given value.

Parameters

key – name of the extra
value – value of the extra

abstract set_extra_many(extras)[source]¶

Set multiple extras.

Note

This will override any existing extras that are present in the new dictionary.

Parameters: extras – a dictionary with the extras to set

abstract store(links=None, with_transaction=True, clean=True)[source]¶

Store the node in the database.

Parameters

links – optional links to add before storing
with_transaction – if False, do not use a transaction because the caller will already have opened one.
clean – boolean, if True, will clean the attributes and extras before attempting to store

abstract property user¶

Return the user of this node.

Returns: the user
Return type: BackendUser

property uuid¶

Return the node UUID.

Returns: the string representation of the UUID
Return type: str or None

class aiida.orm.implementation.nodes.BackendNodeCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

The collection of BackendNode entries.

ENTITY_CLASS¶: alias of BackendNode

__module__ = 'aiida.orm.implementation.nodes'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.nodes.BackendNode],)¶

__parameters__ = ()¶

abstract delete(pk)[source]¶

Remove a Node entry from the collection with the given id

Parameters: pk – id of the node to delete

abstract get(pk)[source]¶

Return a Node entry from the collection with the given id

Parameters: pk – id of the node

Abstract QueryBuilder definition.

Note that this abstract class actually contains parts of the implementation, which are tightly coupled to SqlAlchemy. This is done because currently, both database backend implementations, both Django and SqlAlchemy, directly use the SqlAlchemy library to implement the query builder. If there ever is another database backend to be implemented that does not go through SqlAlchemy, this class will have to be refactored. The SqlAlchemy specific implementations should most likely be moved to a SqlAlchemyBasedQueryBuilder class and restore this abstract class to being a pure agnostic one.

class aiida.orm.implementation.querybuilder.BackendQueryBuilder(backend)[source]¶

Bases: object

Backend query builder interface

property AiidaNode¶: A property, decorated with @property. Returns the implementation for the AiiDA-class for Node

abstract property AuthInfo¶: A property, decorated with @property. Returns the implementation for the AuthInfo

abstract property Comment¶: A property, decorated with @property. Returns the implementation for the Comment

abstract property Computer¶: A property, decorated with @property. Returns the implementation for the Computer

abstract property Group¶: A property, decorated with @property. Returns the implementation for the Group

abstract property Link¶: A property, decorated with @property. Returns the implementation for the DbLink

abstract property Log¶: A property, decorated with @property. Returns the implementation for the Log

abstract property Node¶: Decorated as a property, returns the implementation for DbNode. It needs to return a subclass of sqlalchemy.Base, which means that for different ORM’s a corresponding dummy-model must be written.

abstract property User¶: A property, decorated with @property. Returns the implementation for the User

__dict__ = mappingproxy({'__module__': 'aiida.orm.implementation.querybuilder', '__doc__': 'Backend query builder interface', 'outer_to_inner_schema': None, 'inner_to_outer_schema': None, '__init__': <function BackendQueryBuilder.__init__>, 'Node': <abc.abstractproperty object>, 'Link': <abc.abstractproperty object>, 'Computer': <abc.abstractproperty object>, 'User': <abc.abstractproperty object>, 'Group': <abc.abstractproperty object>, 'AuthInfo': <abc.abstractproperty object>, 'Comment': <abc.abstractproperty object>, 'Log': <abc.abstractproperty object>, 'table_groups_nodes': <abc.abstractproperty object>, 'AiidaNode': <property object>, 'get_session': <function BackendQueryBuilder.get_session>, 'modify_expansions': <function BackendQueryBuilder.modify_expansions>, 'get_filter_expr_from_attributes': <abc.abstractclassmethod object>, 'get_corresponding_properties': <classmethod object>, 'get_corresponding_property': <classmethod object>, 'get_filter_expr_from_column': <classmethod object>, 'get_projectable_attribute': <function BackendQueryBuilder.get_projectable_attribute>, 'get_aiida_res': <function BackendQueryBuilder.get_aiida_res>, 'yield_per': <function BackendQueryBuilder.yield_per>, 'count': <function BackendQueryBuilder.count>, 'first': <function BackendQueryBuilder.first>, 'iterall': <function BackendQueryBuilder.iterall>, 'iterdict': <function BackendQueryBuilder.iterdict>, 'get_table_name': <abc.abstractstaticmethod object>, 'get_column_names': <function BackendQueryBuilder.get_column_names>, 'get_column': <function BackendQueryBuilder.get_column>, '__dict__': <attribute '__dict__' of 'BackendQueryBuilder' objects>, '__weakref__': <attribute '__weakref__' of 'BackendQueryBuilder' objects>})¶

__init__(backend)[source]¶

Parameters: backend – the backend

__module__ = 'aiida.orm.implementation.querybuilder'¶

__weakref__¶: list of weak references to the object (if defined)

count(query)[source]¶

Returns: the number of results

first(query)[source]¶

Executes query in the backend asking for one instance.

Returns: One row of aiida results

get_aiida_res(res)[source]¶

Some instance returned by ORM (django or SA) need to be converted to AiiDA instances (eg nodes). Choice (sqlalchemy_utils) will return their value

Parameters: res – the result returned by the query
Returns: an aiida-compatible instance

get_column(colname, alias)[source]¶: Return the column for a given projection.

abstract get_column_names(alias)[source]¶: Return the column names of the given table (alias).

classmethod get_corresponding_properties(entity_table, given_properties, mapper)[source]¶: This method returns a list of updated properties for a given list of properties. If there is no update for the property, the given property is returned in the list.

classmethod get_corresponding_property(entity_table, given_property, mapper)[source]¶: This method returns an updated property for a given a property. If there is no update for the property, the given property is returned.

abstract classmethod get_filter_expr_from_attributes(operator, value, attr_key, column=None, column_name=None, alias=None)[source]¶

Returns an valid SQLAlchemy expression.

Parameters

operator – The operator provided by the user (‘==’, ‘>’, …)
value – The value to compare with, e.g. (5.0, ‘foo’, [‘a’,’b’])
attr_key (str) – The path to that attribute as a tuple of values. I.e. if that attribute I want to filter by is the 2nd element in a list stored under the key ‘mylist’, this is (‘mylist’, ‘2’).
column – Optional, an instance of sqlalchemy.orm.attributes.InstrumentedAttribute or
column_name (str) – The name of the column, and the backend should get the InstrumentedAttribute.
alias – The aliased class.

Returns

An instance of sqlalchemy.sql.elements.BinaryExpression

classmethod get_filter_expr_from_column(operator, value, column)[source]¶

A method that returns an valid SQLAlchemy expression.

Parameters

operator – The operator provided by the user (‘==’, ‘>’, …)
value – The value to compare with, e.g. (5.0, ‘foo’, [‘a’,’b’])
column – an instance of sqlalchemy.orm.attributes.InstrumentedAttribute or

Returns

An instance of sqlalchemy.sql.elements.BinaryExpression

get_projectable_attribute(alias, column_name, attrpath, cast=None, **kwargs)[source]¶

Returns: An attribute store in a JSON field of the give column

get_session()[source]¶

Returns: a valid session, an instance of sqlalchemy.orm.session.Session

abstract static get_table_name(aliased_class)[source]¶: Returns the table name given an Aliased class.

inner_to_outer_schema = None¶

iterall(query, batch_size, tag_to_index_dict)[source]¶

Returns: An iterator over all the results of a list of lists.

iterdict(query, batch_size, tag_to_projected_properties_dict, tag_to_alias_map)[source]¶

Returns: An iterator over all the results of a list of dictionaries.

abstract modify_expansions(alias, expansions)[source]¶: Modify names of projections if ** was specified. This is important for the schema having attributes in a different table.

outer_to_inner_schema = None¶

abstract property table_groups_nodes¶: A property, decorated with @property. Returns the implementation for the many-to-many relationship between group and nodes.

yield_per(query, batch_size)[source]¶

Parameters: batch_size (int) – Number of rows to yield per step

Yields count rows at a time

Returns: a generator

Backend user

class aiida.orm.implementation.users.BackendUser(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendEntity

This is the base class for User information in AiiDA. An implementing backend needs to provide a concrete version.

REQUIRED_FIELDS = ['first_name', 'last_name', 'institution']¶

__abstractmethods__ = frozenset({'email', 'first_name', 'id', 'institution', 'is_stored', 'last_name', 'store'})¶

__module__ = 'aiida.orm.implementation.users'¶

_abc_impl = <_abc_data object>¶

abstract property email¶

Get the email address of the user

Returns: the email address

abstract property first_name¶

Get the user’s first name

Returns: the first name
Return type: str

abstract property institution¶

Get the user’s institution

Returns: the institution
Return type: str

abstract property last_name¶

Get the user’s last name

Returns: the last name
Return type: str

property uuid¶

For now users do not have UUIDs so always return false

Returns: None

class aiida.orm.implementation.users.BackendUserCollection(backend)[source]¶

Bases: aiida.orm.implementation.backends.BackendCollection

ENTITY_CLASS¶: alias of BackendUser

__module__ = 'aiida.orm.implementation.users'¶

__orig_bases__ = (aiida.orm.implementation.backends.BackendCollection[aiida.orm.implementation.users.BackendUser],)¶

__parameters__ = ()¶