aiida.tools.groups package

Provides tools for interacting with AiiDA Groups.

class aiida.tools.groups.GroupPath(path='', cls=<class 'aiida.orm.groups.Group'>, warn_invalid_child=True)

Bases: object

A class to provide label delimited access to groups.

See tests for usage examples.

__contains__(key)

Return whether a child exists for this key.

__dict__ = mappingproxy({'__module__': 'aiida.tools.groups.paths', '__doc__': 'A class to provide label delimited access to groups.\n\n See tests for usage examples.\n ', '__init__': <function GroupPath.__init__>, '_validate_path': <function GroupPath._validate_path>, '__repr__': <function GroupPath.__repr__>, '__eq__': <function GroupPath.__eq__>, '__lt__': <function GroupPath.__lt__>, 'path': <property object>, 'path_list': <property object>, 'key': <property object>, 'delimiter': <property object>, 'cls': <property object>, 'parent': <property object>, '__truediv__': <function GroupPath.__truediv__>, '__getitem__': <function GroupPath.__getitem__>, 'get_group': <function GroupPath.get_group>, 'group_ids': <property object>, 'is_virtual': <property object>, 'get_or_create_group': <function GroupPath.get_or_create_group>, 'delete_group': <function GroupPath.delete_group>, 'children': <property object>, '__iter__': <function GroupPath.__iter__>, '__len__': <function GroupPath.__len__>, '__contains__': <function GroupPath.__contains__>, 'walk': <function GroupPath.walk>, 'walk_nodes': <function GroupPath.walk_nodes>, 'browse': <property object>, '__dict__': <attribute '__dict__' of 'GroupPath' objects>, '__weakref__': <attribute '__weakref__' of 'GroupPath' objects>, '__hash__': None, '__gt__': <function _gt_from_lt>, '__le__': <function _le_from_lt>, '__ge__': <function _ge_from_lt>})

__eq__(other)

Compare equality of path and Group subclass to another GroupPath object.

__ge__(other, NotImplemented=NotImplemented)

Return a >= b. Computed by @total_ordering from (not a < b).

__getitem__(path)

Return a child GroupPath, with a new path formed by appending path to the current path.

__gt__(other, NotImplemented=NotImplemented)

Return a > b. Computed by @total_ordering from (not a < b) and (a != b).

__hash__ = None

__init__(path='', cls=<class 'aiida.orm.groups.Group'>, warn_invalid_child=True)

Instantiate the class.

Parameters

• path – The initial path of the group.

• cls – The subclass of Group to operate on.

• warn_invalid_child – Issue a warning, when iterating children, if a child path is invalid.

__iter__()

Iterate through all (direct) children of this path.

__le__(other, NotImplemented=NotImplemented)

Return a <= b. Computed by @total_ordering from (a < b) or (a == b).

__len__()

Return the number of children for this path.

__lt__(other)

Compare less-than operator of path and Group subclass to another GroupPath object.

__module__ = 'aiida.tools.groups.paths'

__repr__()

Represent the instantiated class.

__truediv__(path)

Return a child GroupPath, with a new path formed by appending path to the current path.

__weakref__

list of weak references to the object (if defined)

_validate_path(path)

Validate the supplied path.

property browse

Return a GroupAttr instance, for attribute access to children.

property children

Iterate through all (direct) children of this path.

property cls

Return the cls used to query for and instantiate a Group with.

delete_group()

Delete the concrete group associated with this path.

Raises

GroupNotFoundError, GroupNotUniqueError

property delimiter

Return the delimiter used to split path into components.

get_group()

Return the concrete group associated with this path.

get_or_create_group()

Return the concrete group associated with this path or, create it, if it does not already exist.

property group_ids

Return all the UUID associated with this GroupPath.

Returns

and empty list, if no group associated with this label, or can be multiple if cls was None

This is an efficient method for checking existence, which does not require the (slow) loading of the ORM entity.

property is_virtual

Return whether there is one or more concrete groups associated with this path.

property key

Return the final component of the the path.

property parent

Return the parent path.

property path

Return the path string.

property path_list

Return a list of the path components.

walk(return_virtual=True)

Recursively iterate through all children of this path.

walk_nodes(filters=None, node_class=None, query_batch=None)

Recursively iterate through all nodes of this path and its children.

Parameters

• filters – filters to apply to the node query

• node_class – return only nodes of a certain class (or list of classes)

• batch_size (int) – The size of the batches to ask the backend to batch results in subcollections. You can optimize the speed of the query by tuning this parameter. Be aware though that is only safe if no commit will take place during this transaction.

exception aiida.tools.groups.InvalidPath

Bases: Exception

An exception to indicate that a path is not valid.

__module__ = 'aiida.tools.groups.paths'

__weakref__

list of weak references to the object (if defined)

exception aiida.tools.groups.GroupNotFoundError(grouppath)

Bases: Exception

An exception raised when a path does not have an associated group.

__init__(grouppath)

Initialize self. See help(type(self)) for accurate signature.

__module__ = 'aiida.tools.groups.paths'

__weakref__

list of weak references to the object (if defined)

exception aiida.tools.groups.GroupNotUniqueError(grouppath)

Bases: Exception

An exception raised when a path has multiple associated groups.

__init__(grouppath)

Initialize self. See help(type(self)) for accurate signature.

__module__ = 'aiida.tools.groups.paths'

__weakref__

list of weak references to the object (if defined)

exception aiida.tools.groups.NoGroupsInPathError(grouppath)

Bases: Exception

An exception raised when a path has multiple associated groups.

__init__(grouppath)

Initialize self. See help(type(self)) for accurate signature.

__module__ = 'aiida.tools.groups.paths'

__weakref__

list of weak references to the object (if defined)

Submodules

Provides functionality for managing large numbers of AiiDA Groups, via label delimitation.

class aiida.tools.groups.paths.GroupPath(path='', cls=<class 'aiida.orm.groups.Group'>, warn_invalid_child=True)

Bases: object

A class to provide label delimited access to groups.

See tests for usage examples.

__contains__(key)

Return whether a child exists for this key.

__dict__ = mappingproxy({'__module__': 'aiida.tools.groups.paths', '__doc__': 'A class to provide label delimited access to groups.\n\n See tests for usage examples.\n ', '__init__': <function GroupPath.__init__>, '_validate_path': <function GroupPath._validate_path>, '__repr__': <function GroupPath.__repr__>, '__eq__': <function GroupPath.__eq__>, '__lt__': <function GroupPath.__lt__>, 'path': <property object>, 'path_list': <property object>, 'key': <property object>, 'delimiter': <property object>, 'cls': <property object>, 'parent': <property object>, '__truediv__': <function GroupPath.__truediv__>, '__getitem__': <function GroupPath.__getitem__>, 'get_group': <function GroupPath.get_group>, 'group_ids': <property object>, 'is_virtual': <property object>, 'get_or_create_group': <function GroupPath.get_or_create_group>, 'delete_group': <function GroupPath.delete_group>, 'children': <property object>, '__iter__': <function GroupPath.__iter__>, '__len__': <function GroupPath.__len__>, '__contains__': <function GroupPath.__contains__>, 'walk': <function GroupPath.walk>, 'walk_nodes': <function GroupPath.walk_nodes>, 'browse': <property object>, '__dict__': <attribute '__dict__' of 'GroupPath' objects>, '__weakref__': <attribute '__weakref__' of 'GroupPath' objects>, '__hash__': None, '__gt__': <function _gt_from_lt>, '__le__': <function _le_from_lt>, '__ge__': <function _ge_from_lt>})

__eq__(other)

Compare equality of path and Group subclass to another GroupPath object.

__ge__(other, NotImplemented=NotImplemented)

Return a >= b. Computed by @total_ordering from (not a < b).

__getitem__(path)

Return a child GroupPath, with a new path formed by appending path to the current path.

__gt__(other, NotImplemented=NotImplemented)

Return a > b. Computed by @total_ordering from (not a < b) and (a != b).

__hash__ = None

__init__(path='', cls=<class 'aiida.orm.groups.Group'>, warn_invalid_child=True)

Instantiate the class.

Parameters

• path – The initial path of the group.

• cls – The subclass of Group to operate on.

• warn_invalid_child – Issue a warning, when iterating children, if a child path is invalid.

__iter__()

Iterate through all (direct) children of this path.

__le__(other, NotImplemented=NotImplemented)

Return a <= b. Computed by @total_ordering from (a < b) or (a == b).

__len__()

Return the number of children for this path.

__lt__(other)

Compare less-than operator of path and Group subclass to another GroupPath object.

__module__ = 'aiida.tools.groups.paths'

__repr__()

Represent the instantiated class.

__truediv__(path)

Return a child GroupPath, with a new path formed by appending path to the current path.

__weakref__

list of weak references to the object (if defined)

_validate_path(path)

Validate the supplied path.

property browse

Return a GroupAttr instance, for attribute access to children.

property children

Iterate through all (direct) children of this path.

property cls

Return the cls used to query for and instantiate a Group with.

delete_group()

Delete the concrete group associated with this path.

Raises

GroupNotFoundError, GroupNotUniqueError

property delimiter

Return the delimiter used to split path into components.

get_group()

Return the concrete group associated with this path.

get_or_create_group()

Return the concrete group associated with this path or, create it, if it does not already exist.

property group_ids

Return all the UUID associated with this GroupPath.

Returns

and empty list, if no group associated with this label, or can be multiple if cls was None

This is an efficient method for checking existence, which does not require the (slow) loading of the ORM entity.

property is_virtual

Return whether there is one or more concrete groups associated with this path.

property key

Return the final component of the the path.

property parent

Return the parent path.

property path

Return the path string.

property path_list

Return a list of the path components.

walk(return_virtual=True)

Recursively iterate through all children of this path.

walk_nodes(filters=None, node_class=None, query_batch=None)

Recursively iterate through all nodes of this path and its children.

Parameters

• filters – filters to apply to the node query

• node_class – return only nodes of a certain class (or list of classes)

• batch_size (int) – The size of the batches to ask the backend to batch results in subcollections. You can optimize the speed of the query by tuning this parameter. Be aware though that is only safe if no commit will take place during this transaction.

exception aiida.tools.groups.paths.InvalidPath

Bases: Exception

An exception to indicate that a path is not valid.

__module__ = 'aiida.tools.groups.paths'

__weakref__

list of weak references to the object (if defined)

exception aiida.tools.groups.paths.GroupNotFoundError(grouppath)

Bases: Exception

An exception raised when a path does not have an associated group.

__init__(grouppath)

Initialize self. See help(type(self)) for accurate signature.

__module__ = 'aiida.tools.groups.paths'

__weakref__

list of weak references to the object (if defined)

exception aiida.tools.groups.paths.GroupNotUniqueError(grouppath)

Bases: Exception

An exception raised when a path has multiple associated groups.

__init__(grouppath)

Initialize self. See help(type(self)) for accurate signature.

__module__ = 'aiida.tools.groups.paths'

__weakref__

list of weak references to the object (if defined)

exception aiida.tools.groups.paths.NoGroupsInPathError(grouppath)

Bases: Exception

An exception raised when a path has multiple associated groups.

__init__(grouppath)

Initialize self. See help(type(self)) for accurate signature.

__module__ = 'aiida.tools.groups.paths'

__weakref__

list of weak references to the object (if defined)