aiida.tools#

Package Contents#

Classes#

CalculationTools

Graph

GroupPath

Orbital

RealhydrogenOrbital

Functions#

default_link_styles

default_node_styles

default_node_sublabels

delete_group_nodes

delete_nodes

get_explicit_kpoints_path

get_kpoints_path

pstate_node_styles

spglib_tuple_to_structure

structure_to_spglib_tuple

Data#

DELETE_LOGGER

API#

class aiida.tools.CalculationTools(node)#

Initialization

aiida.tools.DELETE_LOGGER = None#
class aiida.tools.Graph(engine=None, graph_attr=None, global_node_style=None, global_edge_style=None, include_sublabels=True, link_style_fn=None, node_style_fn=None, node_sublabel_fn=None, node_id_type='pk', backend: Optional[aiida.orm.implementation.StorageBackend] = None)#

Initialization

property backend: aiida.orm.implementation.StorageBackend#
property graphviz#
property nodes#
property edges#
_load_node(node)#
add_node(node, style_override=None, overwrite=False)#
add_edge(in_node, out_node, link_pair=None, style=None, overwrite=False)#
add_incoming(node, link_types=(), annotate_links=None, return_pks=True)#
add_outgoing(node, link_types=(), annotate_links=None, return_pks=True)#
recurse_descendants(origin, depth=None, link_types=(), annotate_links=False, origin_style=MappingProxyType(_OVERRIDE_STYLES_DICT['origin_node']), include_process_inputs=False, highlight_classes=None)#
recurse_ancestors(origin, depth=None, link_types=(), annotate_links=False, origin_style=MappingProxyType(_OVERRIDE_STYLES_DICT['origin_node']), include_process_outputs=False, highlight_classes=None)#
add_origin_to_targets(origin, target_cls, target_filters=None, include_target_inputs=False, include_target_outputs=False, origin_style=(), annotate_links=False)#
add_origins_to_targets(origin_cls, target_cls, origin_filters=None, target_filters=None, include_target_inputs=False, include_target_outputs=False, origin_style=(), annotate_links=False)#
exception aiida.tools.GroupNotFoundError(grouppath)#

Bases: Exception

Initialization

exception aiida.tools.GroupNotUniqueError(grouppath)#

Bases: Exception

Initialization

class aiida.tools.GroupPath(path: str = '', cls: aiida.orm.groups.GroupMeta = orm.Group, warn_invalid_child: bool = True)#

Initialization

_validate_path(path)#
__repr__() → str#
__eq__(other: Any) → bool#
__lt__(other: Any) → bool#
property path: str#
property path_list: List[str]#
property key: Optional[str]#
property delimiter: str#
property cls: aiida.orm.groups.GroupMeta#
property parent: Optional[aiida.tools.groups.paths.GroupPath]#
__truediv__(path: str) → aiida.tools.groups.paths.GroupPath#
__getitem__(path: str) → aiida.tools.groups.paths.GroupPath#
get_group() → Optional[aiida.tools.groups.paths.GroupPath]#
property group_ids: List[int]#
property is_virtual: bool#
get_or_create_group() → Tuple[aiida.orm.Group, bool]#
delete_group()#
property children: Iterator[aiida.tools.groups.paths.GroupPath]#
__iter__() → Iterator[aiida.tools.groups.paths.GroupPath]#
__len__() → int#
__contains__(key: str) → bool#
walk(return_virtual: bool = True) → Iterator[aiida.tools.groups.paths.GroupPath]#
walk_nodes(filters: Optional[dict] = None, node_class: Optional[aiida.orm.Node] = None, query_batch: Optional[int] = None) → Iterator[aiida.tools.groups.paths.WalkNodeResult]#
property browse#
exception aiida.tools.InvalidPath#

Bases: Exception

Initialization

exception aiida.tools.NoGroupsInPathError(grouppath)#

Bases: Exception

Initialization

class aiida.tools.Orbital(**kwargs)#

Initialization

_base_fields_required = (('position',),)#
_base_fields_optional = None#
__repr__()#
__str__() → str#
_validate_keys(input_dict)#
set_orbital_dict(init_dict)#
get_orbital_dict()#
class aiida.tools.RealhydrogenOrbital#

Bases: aiida.tools.data.orbital.orbital.Orbital

_base_fields_required = None#
_base_fields_optional = None#
__str__()#
_validate_keys(input_dict)#
classmethod get_name_from_quantum_numbers(angular_momentum, magnetic_number=None)#
classmethod get_quantum_numbers_from_name(name)#
aiida.tools.default_node_styles(node)#
aiida.tools.default_node_sublabels(node)#
aiida.tools.delete_group_nodes(pks: Iterable[int], dry_run: Union[bool, Callable[[Set[int]], bool]] = True, backend=None, **traversal_rules: bool) → Tuple[Set[int], bool]#
aiida.tools.delete_nodes(pks: Iterable[int], dry_run: Union[bool, Callable[[Set[int]], bool]] = True, backend=None, **traversal_rules: bool) → Tuple[Set[int], bool]#
aiida.tools.get_explicit_kpoints_path(structure, method='seekpath', **kwargs)#
aiida.tools.get_kpoints_path(structure, method='seekpath', **kwargs)#
aiida.tools.pstate_node_styles(node)#
aiida.tools.spglib_tuple_to_structure(structure_tuple, kind_info=None, kinds=None)#
aiida.tools.structure_to_spglib_tuple(structure)#