aiida.tools
¶
Package Contents¶
Classes¶
Functions¶
Data¶
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)¶
- static _default_link_types(link_types)¶
- add_node(node, style_override=None, overwrite=False)¶
- add_edge(in_node, out_node, link_pair=None, style=None, overwrite=False)¶
- static _convert_link_types(link_types)¶
- 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_link_styles(link_pair: aiida.orm.utils.links.LinkPair, add_label: bool, add_type: bool) dict ¶
- 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)¶