# -*- coding: utf-8 -*- ########################################################################### # Copyright (c), The AiiDA team. All rights reserved. # # This file is part of the AiiDA code. # # # # The code is hosted on GitHub at https://github.com/aiidateam/aiida-core # # For further information on the license, see the LICENSE.txt file # # For further information please visit http://www.aiida.net # ########################################################################### """AiiDA specific implementation of plumpy Ports and PortNamespaces for the ProcessSpec.""" from collections.abc import Mapping import re from typing import Any, Callable, Dict, Optional, Sequence import warnings from plumpy import ports from plumpy.ports import breadcrumbs_to_port from aiida.common.links import validate_link_label from aiida.orm import Data, Node __all__ = ( 'PortNamespace', 'InputPort', 'OutputPort', 'CalcJobOutputPort', 'WithNonDb', 'WithSerialize', 'PORT_NAMESPACE_SEPARATOR' ) PORT_NAME_MAX_CONSECUTIVE_UNDERSCORES = 1 # pylint: disable=invalid-name PORT_NAMESPACE_SEPARATOR = '__' # The character sequence to represent a nested port namespace in a flat link label OutputPort = ports.OutputPort # pylint: disable=invalid-name [docs]class WithNonDb: """ A mixin that adds support to a port to flag that it should not be stored in the database using the non_db=True flag. The mixins have to go before the main port class in the superclass order to make sure the mixin has the chance to strip out the non_db keyword. """ [docs] def __init__(self, *args, **kwargs) -> None: self._non_db_explicitly_set: bool = bool('non_db' in kwargs) non_db = kwargs.pop('non_db', False) super().__init__(*args, **kwargs) # type: ignore[call-arg] self._non_db: bool = non_db @property def non_db_explicitly_set(self) -> bool: """Return whether the a value for `non_db` was explicitly passed in the construction of the `Port`. :return: boolean, True if `non_db` was explicitly defined during construction, False otherwise """ return self._non_db_explicitly_set @property def non_db(self) -> bool: """Return whether the value of this `Port` should be stored as a `Node` in the database. :return: boolean, True if it should be storable as a `Node`, False otherwise """ return self._non_db @non_db.setter def non_db(self, non_db: bool) -> None: """Set whether the value of this `Port` should be stored as a `Node` in the database. """ self._non_db_explicitly_set = True self._non_db = non_db [docs]class WithSerialize: """ A mixin that adds support for a serialization function which is automatically applied on inputs that are not AiiDA data types. """ [docs] def __init__(self, *args, **kwargs) -> None: serializer = kwargs.pop('serializer', None) super().__init__(*args, **kwargs) # type: ignore[call-arg] self._serializer: Callable[[Any], 'Data'] = serializer [docs] def serialize(self, value: Any) -> 'Data': """Serialize the given value if it is not already a Data type and a serializer function is defined :param value: the value to be serialized :returns: a serialized version of the value or the unchanged value """ if self._serializer is None or isinstance(value, Data): return value return self._serializer(value) [docs]class InputPort(WithSerialize, WithNonDb, ports.InputPort): """ Sub class of plumpy.InputPort which mixes in the WithSerialize and WithNonDb mixins to support automatic value serialization to database storable types and support non database storable input types as well. """ [docs] def __init__(self, *args, **kwargs) -> None: """Override the constructor to check the type of the default if set and warn if not immutable.""" # pylint: disable=redefined-builtin,too-many-arguments if 'default' in kwargs: default = kwargs['default'] # If the default is specified and it is a node instance, raise a warning. This is to try and prevent that # people set node instances as defaults which can cause various problems. if default is not ports.UNSPECIFIED and isinstance(default, Node): message = 'default of input port `{}` is a `Node` instance, which can lead to unexpected side effects.'\ ' It is advised to use a lambda instead, e.g.: `default=lambda: orm.Int(5)`.'.format(args[0]) warnings.warn(UserWarning(message)) # pylint: disable=no-member super(InputPort, self).__init__(*args, **kwargs) [docs] def get_description(self) -> Dict[str, str]: """ Return a description of the InputPort, which will be a dictionary of its attributes :returns: a dictionary of the stringified InputPort attributes """ description = super().get_description() description['non_db'] = f'{self.non_db}' return description [docs]class CalcJobOutputPort(ports.OutputPort): """Sub class of plumpy.OutputPort which adds the `_pass_to_parser` attribute.""" [docs] def __init__(self, *args, **kwargs) -> None: pass_to_parser = kwargs.pop('pass_to_parser', False) super().__init__(*args, **kwargs) self._pass_to_parser: bool = pass_to_parser @property def pass_to_parser(self) -> bool: return self._pass_to_parser [docs]class PortNamespace(WithNonDb, ports.PortNamespace): """ Sub class of plumpy.PortNamespace which implements the serialize method to support automatic recursive serialization of a given mapping onto the ports of the PortNamespace. """ [docs] def __setitem__(self, key: str, port: ports.Port) -> None: """Ensure that a `Port` being added inherits the `non_db` attribute if not explicitly defined at construction. The reasoning is that if a `PortNamespace` has `non_db=True`, which is different from the default value, very often all leaves should be also `non_db=True`. To prevent a user from having to specify it manually everytime we overload the value here, unless it was specifically set during construction. Note that the `non_db` attribute is not present for all `Port` sub classes so we have to check for it first. """ if not isinstance(port, ports.Port): raise TypeError('port needs to be an instance of Port') self.validate_port_name(key) if hasattr(port, 'non_db_explicitly_set') and not port.non_db_explicitly_set: # type: ignore[attr-defined] port.non_db = self.non_db # type: ignore[attr-defined] super().__setitem__(key, port) [docs] @staticmethod def validate_port_name(port_name: str) -> None: """Validate the given port name. Valid port names adhere to the following restrictions: * Is a valid link label (see below) * Does not contain two or more consecutive underscores Valid link labels adhere to the following restrictions: * Has to be a valid python identifier * Can only contain alphanumeric characters and underscores * Can not start or end with an underscore :param port_name: the proposed name of the port to be added :raise TypeError: if the port name is not a string type :raise ValueError: if the port name is invalid """ try: validate_link_label(port_name) except ValueError as exception: raise ValueError(f'invalid port name `{port_name}`: {exception}') # Following regexes will match all groups of consecutive underscores where each group will be of the form # `('___', '_')`, where the first element is the matched group of consecutive underscores. consecutive_underscores = [match[0] for match in re.findall(r'((_)\2+)', port_name)] if any([len(entry) > PORT_NAME_MAX_CONSECUTIVE_UNDERSCORES for entry in consecutive_underscores]): raise ValueError(f'invalid port name `{port_name}`: more than two consecutive underscores') [docs] def serialize(self, mapping: Optional[Dict[str, Any]], breadcrumbs: Sequence[str] = ()) -> Optional[Dict[str, Any]]: """Serialize the given mapping onto this `Portnamespace`. It will recursively call this function on any nested `PortNamespace` or the serialize function on any `Ports`. :param mapping: a mapping of values to be serialized :param breadcrumbs: a tuple with the namespaces of parent namespaces :returns: the serialized mapping """ if mapping is None: return None breadcrumbs = (*breadcrumbs, self.name) if not isinstance(mapping, Mapping): port_name = breadcrumbs_to_port(breadcrumbs) raise TypeError(f'port namespace `{port_name}` received `{type(mapping)}` instead of a dictionary') result = {} for name, value in mapping.items(): if name in self: port = self[name] if isinstance(port, PortNamespace): result[name] = port.serialize(value, breadcrumbs) elif isinstance(port, InputPort): result[name] = port.serialize(value) else: raise AssertionError(f'port does not have a serialize method: {port}') else: result[name] = value return result