#!/usr/bin/env python
# -*- coding: utf-8 -*-
#
# Copyright 2019 Chris Sewell
#
# This file is part of aiida-crystal17.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms and conditions
# of version 3 of the GNU Lesser General Public License.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
import copy
from aiida.common.exceptions import ValidationError
from aiida.common.extendeddicts import AttributeDict
from aiida.common.utils import classproperty
from aiida.orm import Data
import jsonschema
from jsonschema import ValidationError as SchemeError
[docs]class KindData(Data):
"""stores additional data for StructureData Kinds"""
_data_schema = {
"$schema": "http://json-schema.org/draft-07/schema",
"title": "additional kind data",
"type": "object",
"required": ["kind_names"],
"additionalProperties": False,
"properties": {
"kind_names": {
"type": "array",
"minimum": 1,
"items": {"type": "string"},
"uniqueItems": True,
}
},
"patternProperties": {".+": {"type": "array"}},
}
def __init__(self, data=None, **kwargs):
"""Stores the kind data for a structure
:param data: the data to set, e.g. `{'kind_names': ['Fe'], 'spin_alpha': [True], 'spin_beta': [False]}`
"""
super(KindData, self).__init__(**kwargs)
if data is not None:
self.set_data(data)
@classproperty
def data_schema(cls):
return copy.deepcopy(cls._data_schema)
[docs] def _validate(self):
super(KindData, self)._validate()
try:
jsonschema.validate(self.get_dict(), self._data_schema)
except SchemeError as err:
raise ValidationError(err)
kinds = self.data["kind_names"]
for key, value in self.get_dict().items():
if len(value) != len(kinds):
raise ValidationError(
"'{}' array not the same length as 'kind_names'" "".format(key)
)
[docs] def set_data(self, data):
"""
Replace the current data with another one.
:param data: The dictionary to set.
"""
from aiida.common.exceptions import ModificationNotAllowed
# first validate the inputs
try:
jsonschema.validate(data, self._data_schema)
except SchemeError as err:
raise ValidationError(err)
kinds = data["kind_names"]
for key, value in data.items():
if len(value) != len(kinds):
raise ValidationError(
"'{}' array not the same length as 'kind_names'" "".format(key)
)
# store all but the symmetry operations as attributes
backup_dict = copy.deepcopy(self.get_dict())
try:
# Clear existing attributes and set the new dictionary
self._update_attributes(data)
except ModificationNotAllowed: # pylint: disable=try-except-raise
# I re-raise here to avoid to go in the generic 'except' below that
# would raise the same exception again
raise
except Exception:
# Try to restore the old data
self.clear_attributes()
self._update_attributes(backup_dict)
raise
[docs] def _update_attributes(self, data):
"""
Update the current attribute with the keys provided in the dictionary.
:param data: a dictionary with the keys to substitute. It works like
dict.update(), adding new keys and overwriting existing keys.
"""
for k, v in data.items():
self.set_attribute(k, v)
@property
def data(self):
"""Return an instance of `AttributeManager` that transforms the dictionary into an attribute dict.
.. note:: this will allow one to do `node.dict.key` as well as `node.dict[key]`.
:return: an instance of the `AttributeResultManager`.
"""
from aiida.orm.utils.managers import AttributeManager
return AttributeManager(self)
[docs] def get_dict(self):
"""Return a dictionary with the parameters currently set.
:rtype: dict
"""
return dict(self.attributes)
@property
def kind_dict(self):
"""
Return an AttributeDict with nested keys <kind_name>.<field> = value
"""
data = dict(self.attributes)
kind_names = data.pop("kind_names")
dct = {k: {} for k in kind_names}
for key, values in data.items():
for kind, value in zip(kind_names, values):
dct[kind][key] = value
return AttributeDict(dct)
@property
def field_dict(self):
"""
Return an AttributeDict with nested keys <field>.<kind_name> = value
"""
data = dict(self.attributes)
kind_names = data.pop("kind_names")
dct = {}
for key, values in data.items():
dct[key] = {}
for kind, value in zip(kind_names, values):
dct[key][kind] = value
return AttributeDict(dct)