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)
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)