def set_attribute(self, key, value):
"""Set an attribute to the given value.
:param key: name of the attribute
:param value: value of the attribute
:raise aiida.common.exceptions.ModificationNotAllowed: if the node is already sealed or if the node
is already stored and the attribute is not updatable.
"""
if self.is_sealed:
raise exceptions.ModificationNotAllowed('attributes of a sealed node are immutable')
if self.is_stored and key not in self._updatable_attributes: # pylint: disable=unsupported-membership-test
raise exceptions.ModificationNotAllowed('`{}` is not an updatable attribute'.format(key))
self.backend_entity.set_attribute(key, value)
def delete_attribute(self, key):
"""Delete an attribute.
:param key: name of the attribute
:raises AttributeError: if the attribute does not exist
:raise aiida.common.exceptions.ModificationNotAllowed: if the node is already sealed or if the node
is already stored and the attribute is not updatable.
"""
if self.is_sealed:
raise exceptions.ModificationNotAllowed('attributes of a sealed node are immutable')
if self.is_stored and key not in self._updatable_attributes: # pylint: disable=unsupported-membership-test
raise exceptions.ModificationNotAllowed('`{}` is not an updatable attribute'.format(key))
self.backend_entity.delete_attribute(key)
def restore(self):
"""Move the contents from the repository folder back into the sandbox folder."""
if not self._is_stored:
raise exceptions.ModificationNotAllowed('repository is not yet stored')
self._temp_folder.replace_with_folder(self._repo_folder.abspath, move=True, overwrite=True)
self._is_stored = False
def store(self):
"""Store the contents of the sandbox folder into the repository folder."""
if self._is_stored:
raise exceptions.ModificationNotAllowed('repository is already stored')
self._repo_folder.replace_with_folder(self._get_temp_folder().abspath, move=True, overwrite=True)
self._is_stored = True
def clear_attributes(self):
"""Delete all attributes."""
if self.is_stored:
raise exceptions.ModificationNotAllowed(
'the attributes of a stored entity are immutable')
self.backend_entity.clear_attributes()
def add_nodes(self, nodes):
"""Add a node or a set of nodes to the family.
.. note: Each family instance can only contain a single pseudo potential for each element.
:param nodes: a single or list of ``Node`` instances of type that is in ``PseudoPotentialFamily._pseudo_types``.
:raises ModificationNotAllowed: if the family is not stored.
:raises TypeError: if nodes are not an instance or list of instance of any of the classes listed by
``PseudoPotentialFamily._pseudo_types``.
:raises ValueError: if any of the nodes are not stored or their elements already exist in this family.
"""
if not self.is_stored:
raise exceptions.ModificationNotAllowed('cannot add nodes to an unstored group')
if not isinstance(nodes, (list, tuple)):
nodes = [nodes]
if any(not isinstance(node, self._pseudo_types) for node in nodes):
raise TypeError(f'only nodes of types `{self._pseudo_types}` can be added: {nodes}')
pseudos = {}
# Check for duplicates before adding any pseudo to the internal cache
for pseudo in nodes:
if pseudo.element in self.elements:
raise ValueError(f'element `{pseudo.element}` already present in this family')
pseudos[pseudo.element] = pseudo
self.pseudos.update(pseudos)
self.update_pseudo_type()
super().add_nodes(nodes)
def validate_mutability(self):
"""Raise if the repository is immutable.
:raises aiida.common.ModificationNotAllowed: if repository is marked as immutable because the corresponding node
is stored
"""
if self._is_stored:
raise exceptions.ModificationNotAllowed('cannot modify the repository after the node has been stored')
def store(self):
"""Can only store if both the node and user are stored as well."""
if self._dbmodel.dbnode.id is None or self._dbmodel.user.id is None:
self._dbmodel.dbnode = None
raise exceptions.ModificationNotAllowed(
'The corresponding node and/or user are not stored')
super().store()
def add_incoming(self, source, link_type, link_label):
"""Add a link of the given type from a given node to ourself.
:param source: the node from which the link is coming
:param link_type: the link type
:param link_label: the link label
:return: True if the proposed link is allowed, False otherwise
:raise aiida.common.ModificationNotAllowed: if either source or target node is not stored
"""
type_check(source, DjangoNode)
if not self.is_stored:
raise exceptions.ModificationNotAllowed('node has to be stored when adding an incoming link')
if not source.is_stored:
raise exceptions.ModificationNotAllowed('source node has to be stored when adding a link from it')
self._add_link(source, link_type, link_label)
def store(self):
"""Can only store if both the node and user are stored as well."""
from aiida.backends.djsite.db.models import suppress_auto_now
if self._dbmodel.dbnode.id is None or self._dbmodel.user.id is None:
raise exceptions.ModificationNotAllowed('The corresponding node and/or user are not stored')
with suppress_auto_now([(models.DbComment, ['mtime'])]) if self.mtime else contextlib.nullcontext():
super().store()
def out(self, link_label, node):
"""Register a node as an output with the given link label.
:param link_label: the name of the link label
:param node: the node to register as an output
:raises aiida.common.ModificationNotAllowed: if an output node was already registered with the same link label
"""
if link_label in self._outputs:
raise exceptions.ModificationNotAllowed('the output {} already exists'.format(link_label))
self._outputs[link_label] = node
def store(self):
"""Can only store if both the node and user are stored as well."""
from aiida.backends.djsite.db.models import suppress_auto_now
if self._dbmodel.dbnode.id is None or self._dbmodel.user.id is None:
raise exceptions.ModificationNotAllowed('The corresponding node and/or user are not stored')
# `contextlib.suppress` provides empty context and can be replaced with `contextlib.nullcontext` after we drop
# support for python 3.6
with suppress_auto_now([(models.DbComment, ['mtime'])]) if self.mtime else contextlib.suppress():
super().store()
def delete_attribute(self, key):
"""Delete an attribute.
:param key: name of the attribute
:raises AttributeError: if the attribute does not exist
:raise aiida.common.ModificationNotAllowed: if the entity is stored
"""
if self.is_stored:
raise exceptions.ModificationNotAllowed(
'the attributes of a stored entity are immutable')
self.backend_entity.delete_attribute(key)
def delete_attribute_many(self, keys):
"""Delete multiple attributes.
:param keys: names of the attributes to delete
:raises AttributeError: if at least one of the attribute does not exist
:raise aiida.common.ModificationNotAllowed: if the entity is stored
"""
if self.is_stored:
raise exceptions.ModificationNotAllowed(
'the attributes of a stored entity are immutable')
self.backend_entity.delete_attribute_many(keys)
def set_attribute(self, key, value):
"""Set an attribute to the given value.
:param key: name of the attribute
:param value: value of the attribute
:raise aiida.common.ValidationError: if the key is invalid, i.e. contains periods
:raise aiida.common.ModificationNotAllowed: if the entity is stored
"""
if self.is_stored:
raise exceptions.ModificationNotAllowed(
'the attributes of a stored entity are immutable')
self.backend_entity.set_attribute(key, value)
def set_attribute_many(self, attributes):
"""Set multiple attributes.
.. note:: This will override any existing attributes that are present in the new dictionary.
:param attributes: a dictionary with the attributes to set
:raise aiida.common.ValidationError: if any of the keys are invalid, i.e. contain periods
:raise aiida.common.ModificationNotAllowed: if the entity is stored
"""
if self.is_stored:
raise exceptions.ModificationNotAllowed(
'the attributes of a stored entity are immutable')
self.backend_entity.set_attribute_many(attributes)
def reset_attributes(self, attributes):
"""Reset the attributes.
.. note:: This will completely clear any existing attributes and replace them with the new dictionary.
:param attributes: a dictionary with the attributes to set
:raise aiida.common.ValidationError: if any of the keys are invalid, i.e. contain periods
:raise aiida.common.ModificationNotAllowed: if the entity is stored
"""
if self.is_stored:
raise exceptions.ModificationNotAllowed(
'the attributes of a stored entity are immutable')
self.backend_entity.reset_attributes(attributes)
def validate_outgoing(self, target, link_type, link_label):
"""Validate adding a link of the given type from ourself to a given node.
Adding an outgoing link from a sealed node is forbidden.
:param target: the node to which the link is going
:param link_type: the link type
:param link_label: the link label
:raise aiida.common.ModificationNotAllowed: if the source node (self) is sealed
"""
if self.is_sealed:
raise exceptions.ModificationNotAllowed('Cannot add a link from a sealed node')
super().validate_outgoing(target, link_type=link_type, link_label=link_label)
def validate_incoming(self, source, link_type, link_label):
"""Validate adding a link of the given type from a given node to ourself.
Adding an incoming link to a sealed node is forbidden.
:param source: the node from which the link is coming
:param link_type: the link type
:param link_label: the link label
:raise aiida.common.ModificationNotAllowed: if the target node (self) is sealed
"""
if self.is_sealed:
raise exceptions.ModificationNotAllowed('Cannot add a link to a sealed node')
super().validate_incoming(source, link_type=link_type, link_label=link_label)
def remove_nodes(self, nodes):
"""Remove a node or a set of nodes to the group.
:note: all the nodes *and* the group itself have to be stored.
:param nodes: a single `Node` or a list of `Nodes`
:type nodes: :class:`aiida.orm.Node` or list
"""
from .nodes import Node
if not self.is_stored:
raise exceptions.ModificationNotAllowed('cannot add nodes to an unstored group')
# Cannot use `collections.Iterable` here, because that would also match iterable `Node` sub classes like `List`
if not isinstance(nodes, (list, tuple)):
nodes = [nodes]
for node in nodes:
type_check(node, Node)
self._backend_entity.remove_nodes([node.backend_entity for node in nodes])
def add_nodes(self, nodes):
"""Add a node or a set of nodes to the basis set.
.. note: Each basis set instance can only contain a single basis for each element.
:param nodes: a single or list of ``Node`` instances of type that is in ``BasisSet._basis_types``.
:raises ModificationNotAllowed: if the basis set is not stored.
:raises TypeError: if nodes are not an instance or list of instance of any of the classes listed by
``BasisSet._basis_types``.
:raises ValueError: if any of the nodes are not stored or their elements already exist in this basis set.
"""
if not self.is_stored:
raise exceptions.ModificationNotAllowed(
'cannot add nodes to an unstored group')
if not isinstance(nodes, (list, tuple)):
nodes = [nodes]
if any(not isinstance(node, self._basis_types) for node in nodes):
raise TypeError(
f'only nodes of types `{self._basis_types}` can be added: {nodes}'
)
bases = {}
# Check for duplicates before adding any basis to the internal cache
for basis in nodes:
if basis.element in self.elements:
raise ValueError(
f'element `{basis.element}` already present in this basis set'
)
bases[basis.element] = basis
self.bases.update(bases)
self.update_basis_type()
super().add_nodes(nodes)
