diff --git a/gui/tests/artifacts.js b/gui/tests/artifacts.js
index 6962daea15e51f88b37e5025f41b919fda5cde7d..f32f40faf3bd87e3946624cdede9acb8f41d049c 100644
--- a/gui/tests/artifacts.js
+++ b/gui/tests/artifacts.js
@@ -6598,8 +6598,7 @@ window.nomadArtifacts = {
],
"constraints": [
"dimensions",
- "has_type",
- "higher_shapes_require_dtype"
+ "has_type"
]
},
{
@@ -60799,8 +60798,7 @@ window.nomadArtifacts = {
],
"constraints": [
"dimensions",
- "has_type",
- "higher_shapes_require_dtype"
+ "has_type"
],
"quantities": [
{
diff --git a/nomad/datamodel/data.py b/nomad/datamodel/data.py
index a3c149c8a82682a7c15c348dfc8d99e3cce52e62..fb35e9d3f687fbb94fb84180c5842a6dfba158de 100644
--- a/nomad/datamodel/data.py
+++ b/nomad/datamodel/data.py
@@ -30,7 +30,6 @@ from nomad.metainfo.metainfo import (
MCategory,
MSection,
Quantity,
- MProxy,
Capitalized,
Section,
Datetime,
@@ -199,13 +198,24 @@ class UserReference(Reference):
return {'type_kind': 'User', 'type_data': 'User'}
def _normalize_impl(self, section, value):
- # todo: need data validation
+ if isinstance(value, User):
+ return value
+
if isinstance(value, str):
- return MProxy(value, m_proxy_section=section, m_proxy_type=self._proxy_type)
- return value
+ try:
+ return User.get(value)
+ except Exception as _exc: # noqa
+ return value
+
+ raise ValueError(f'Cannot normalize {value}.')
def _serialize_impl(self, section, value):
- return value.user_id
+ if isinstance(value, str):
+ return value
+ if isinstance(value, User):
+ return value.user_id
+
+ raise ValueError(f'Cannot serialize {value}.')
class AuthorReference(Reference):
@@ -216,12 +226,23 @@ class AuthorReference(Reference):
return {'type_kind': 'Author', 'type_data': 'Author'}
def _normalize_impl(self, section, value):
- # todo: need data validation
- if isinstance(value, (str, dict)):
- return MProxy(value, m_proxy_section=section, m_proxy_type=self._proxy_type)
- return value
+ if isinstance(value, Author):
+ return value
+
+ if isinstance(value, dict):
+ return Author.m_from_dict(value)
+
+ if isinstance(value, str):
+ try:
+ return User.get(value)
+ except Exception as _exc: # noqa
+ return value
+
+ raise ValueError(f'Cannot normalize {value}.')
def _serialize_impl(self, section, value):
+ if isinstance(value, str):
+ return value
if isinstance(value, User):
return value.user_id
if isinstance(value, Author):
diff --git a/nomad/datamodel/datamodel.py b/nomad/datamodel/datamodel.py
index 7621971c6ca412fea23cac18c98aa90adfa1548f..69b1e773fe58bce72988874d54a6c4dffa5031ec 100644
--- a/nomad/datamodel/datamodel.py
+++ b/nomad/datamodel/datamodel.py
@@ -40,13 +40,11 @@ from ..metainfo import (
Bytes,
Package,
Definition,
- MProxy,
MSection,
MCategory,
Section,
SubSection,
Quantity,
- Reference,
MEnum,
Datetime,
JSON,
@@ -189,14 +187,19 @@ class DatasetReference(Reference):
super().__init__(Dataset.m_def)
def _normalize_impl(self, section, value):
- # todo: need data validation
+ if isinstance(value, Dataset):
+ return value
+
if isinstance(value, str):
- return MProxy(value, m_proxy_section=section, m_proxy_type=self._proxy_type)
- return value
+ if (target := Dataset.m_def.a_mongo.get(dataset_id=value)) is not None:
+ return target
+ return value
+
+ raise ValueError(f'Cannot normalize {value}.')
def _serialize_impl(self, section, value):
- if isinstance(value, MProxy):
- return value.m_proxy_value
+ if isinstance(value, str):
+ return value
return value.dataset_id
diff --git a/nomad/datamodel/metainfo/annotations.py b/nomad/datamodel/metainfo/annotations.py
index 60fc442795d8011ad20d53ed8eecd03dce602b37..8de3a066ff907e1ae62cd13112fca7be97cad442 100644
--- a/nomad/datamodel/metainfo/annotations.py
+++ b/nomad/datamodel/metainfo/annotations.py
@@ -24,7 +24,7 @@ import re
from pydantic.main import BaseModel
from nomad.utils import strip
-from nomad.metainfo import AnnotationModel, MEnum, MTypes, Datetime, Reference, Quantity
+from nomad.metainfo import AnnotationModel, MEnum, Datetime, Reference, Quantity
from .plot import PlotlyError
from ..data import Query
from ...metainfo.data_type import Datatype
diff --git a/nomad/metainfo/__init__.py b/nomad/metainfo/__init__.py
index 49e83565cb7a8c53dc3b11d1bf60ba2f43366ca4..2beac67794baf7e43f3aab686dd68d5a867dba44 100644
--- a/nomad/metainfo/__init__.py
+++ b/nomad/metainfo/__init__.py
@@ -30,7 +30,6 @@ including JSON, (HDF5), mongodb, and elastic search.
"""
from .metainfo import (
- MTypes,
MSectionBound,
MSection,
MCategory,
diff --git a/nomad/metainfo/data_type.py b/nomad/metainfo/data_type.py
index facd79daf6b4dfdefb3e60038c22139359c6730d..d6a05aa5f51bb8e5d6fedced0c11182a2ec36378 100644
--- a/nomad/metainfo/data_type.py
+++ b/nomad/metainfo/data_type.py
@@ -20,6 +20,7 @@ from __future__ import annotations
import builtins
import importlib
import re
+import typing
from base64 import b64decode, b64encode
from datetime import datetime, date
from functools import reduce
@@ -165,6 +166,19 @@ class Datatype:
The given value is the actual value stored in the corresponding section.
This method shall return an object that is JSON serializable.
+
+ Optional keyword arguments:
+ section: the section object that the value belongs to
+ transform: a function that transforms the value, this function will apply to each element of the value
+ if the value is an array, or a nested array.
+
+ The function shall have the following signature:
+ ```python
+ def transform(value, path):
+ pass
+ ```
+ The value is the actual value, or the element in the array.
+ The path shall be None if the value is a scalar, or a list of indices if the value is an array.
"""
raise NotImplementedError()
@@ -351,13 +365,24 @@ class Primitive(Datatype):
"""
This handles both scalar and array like values.
"""
+
+ transform: typing.Callable | None = kwargs.get('transform', None)
+
+ def _convert(v, p=None):
+ if isinstance(v, list):
+ return [
+ _convert(x, [i] if p is None else p + [i]) for i, x in enumerate(v)
+ ]
+
+ return v if transform is None else transform(v, p)
+
if isinstance(value, np.ndarray):
- return value.tolist()
+ return _convert(value.tolist())
if isinstance(value, np.generic):
- return value.item()
+ return _convert(value.item())
- return value
+ return _convert(value)
class Number(Primitive):
@@ -738,11 +763,17 @@ class NonPrimitive(Datatype):
Transparently return the given value.
"""
- def _convert(v):
+ transform: typing.Callable | None = kwargs.get('transform', None)
+
+ def _convert(v, p=None):
if isinstance(v, list):
- return [_convert(x) for x in v]
+ return [
+ _convert(x, [i] if p is None else p + [i]) for i, x in enumerate(v)
+ ]
+
+ intermediate = self._serialize_impl(v, **kwargs)
- return self._serialize_impl(v, **kwargs)
+ return intermediate if transform is None else transform(intermediate, p)
return _convert(value)
@@ -894,7 +925,7 @@ class Unit(NonPrimitive):
else:
raise TypeError('Units must be given as str or pint.Unit instances.')
- _check_dimensionality(self._definition, unit_obj)
+ check_dimensionality(self._definition, unit_obj)
return unit_obj
@@ -1400,7 +1431,7 @@ def _normalize_complex(value, complex_type, to_unit: str | ureg.Unit | None):
raise ValueError(f'Cannot convert {value} to complex number.')
-def _check_dimensionality(quantity_def, unit: pint.Unit | None) -> None:
+def check_dimensionality(quantity_def, unit: pint.Unit | None) -> None:
if quantity_def is None or unit is None:
return
@@ -1422,33 +1453,5 @@ def _check_dimensionality(quantity_def, unit: pint.Unit | None) -> None:
raise TypeError(f'Dimensionality {dimensionality} is not met by unit {unit}.')
-def _split_python_definition(definition_with_id: str) -> tuple[list, str | None]:
- """
- Split a Python type name into names and an optional ID.
-
- Example:
- my_package.my_section ==> (['my_package', 'my_section'], None)
- my_package.my_section@my_id ==> (['my_package', 'my_section'], 'my_id')
- my_package/section_definitions/0 ==> (['my_package', 'section_definitions/0'], None)
- """
-
- def __split(name: str):
- # The definition name must contain at least one dot which comes from the module name.
- # The actual definition could be either a path (e.g., my_package/section_definitions/0)
- # or a name (e.g., my_section).
- # If it is a path (e.g., a.b.c/section_definitions/0), after splitting at '.', the last segment
- # (c/section_definitions/0) contains the package name (c). It needs to be relocated.
- segments: list = name.split('.')
- if '/' in segments[-1]:
- segments.extend(segments.pop().split('/', 1))
- return segments
-
- if '@' not in definition_with_id:
- return __split(definition_with_id), None
-
- definition_names, definition_id = definition_with_id.split('@')
- return __split(definition_names), definition_id
-
-
if __name__ == '__main__':
pass
diff --git a/nomad/metainfo/elasticsearch_extension.py b/nomad/metainfo/elasticsearch_extension.py
index 598915b9f7f2e861ba15d0cf529635a38069e5f5..5181fe56b16563008eb4aa19eabb79e1d0e932c6 100644
--- a/nomad/metainfo/elasticsearch_extension.py
+++ b/nomad/metainfo/elasticsearch_extension.py
@@ -285,7 +285,7 @@ class DocumentType:
suggestion_value = value
section_path = section.m_path()[len(root.m_path()) :]
name = elasticsearch_annotation.property_name
- if path:
+ if not isinstance(quantity.type, Datatype):
suggestion_path = f'{section_path}/{path}/{name}'
else:
suggestion_path = f'{section_path}/{name}'
diff --git a/nomad/metainfo/metainfo.py b/nomad/metainfo/metainfo.py
index 92d0de6e32e9467a97b3f65cff44142f4a3b6655..39d5e63c7b1f7eb4a4f50274ee85f9d92d0f6db4 100644
--- a/nomad/metainfo/metainfo.py
+++ b/nomad/metainfo/metainfo.py
@@ -40,6 +40,7 @@ from typing import (
cast,
ClassVar,
)
+from urllib.parse import urlsplit, urlunsplit
import docstring_parser
import jmespath
@@ -65,6 +66,7 @@ from nomad.metainfo.data_type import (
File as FileType,
HDF5Reference as HDF5ReferenceType,
Any as AnyType,
+ check_dimensionality,
)
from nomad.metainfo.util import (
Annotation,
@@ -72,10 +74,7 @@ from nomad.metainfo.util import (
MEnum,
MQuantity,
MSubSectionList,
- MTypes,
- ReferenceURL,
SectionAnnotation,
- check_dimensionality,
convert_to,
default_hash,
dict_to_named_list,
@@ -184,7 +183,7 @@ class MProxy:
def __init__(
self,
- m_proxy_value: Union[str, int, dict],
+ m_proxy_value: str | int,
m_proxy_section: MSection = None,
m_proxy_context: Context = None,
m_proxy_type: Reference = None,
@@ -248,26 +247,17 @@ class MProxy:
return context_section.m_resolve(fragment_with_id)
def _resolve(self):
- from nomad.datamodel.datamodel import Dataset, DatasetReference
- from nomad.datamodel.data import UserReference, AuthorReference, User, Author
-
- if isinstance(self.m_proxy_type, DatasetReference):
- return Dataset.m_def.a_mongo.get(dataset_id=self.m_proxy_value)
- if isinstance(self.m_proxy_type, UserReference):
- return User.get(user_id=self.m_proxy_value)
- if isinstance(self.m_proxy_type, AuthorReference):
- if isinstance(self.m_proxy_value, str):
- return User.get(user_id=self.m_proxy_value)
- if isinstance(self.m_proxy_value, dict):
- return Author.m_from_dict(self.m_proxy_value)
-
- raise MetainfoReferenceError()
-
- url = ReferenceURL(self.m_proxy_value)
+ url_parts = urlsplit(
+ self.m_proxy_value
+ if '#' in self.m_proxy_value
+ else f'#{self.m_proxy_value}'
+ )
+ archive_url: str = str(urlunsplit(url_parts[:4] + ('',)))
+ fragment = url_parts.fragment
context_section = self.m_proxy_section
if context_section is not None:
context_section = context_section.m_root()
- if url.archive_url or '@' in url.fragment:
+ if archive_url or '@' in fragment:
context = self.m_proxy_context
if context is None:
context = context_section.m_context
@@ -275,21 +265,19 @@ class MProxy:
raise MetainfoReferenceError(
'Proxy with archive url, but no context to resolve it.'
)
- if '@' in url.fragment:
+ if '@' in fragment:
# It's a reference to a section definition
- definition, definition_id = f'{url.archive_url}#{url.fragment}'.split(
- '@'
- )
+ definition, definition_id = f'{archive_url}#{fragment}'.split('@')
return context.resolve_section_definition(
definition, definition_id
).m_def
- context_section = context.resolve_archive_url(url.archive_url)
+ context_section = context.resolve_archive_url(archive_url)
- if isinstance(context_section, Package) and 'definitions' in url.fragment:
- url.fragment = url.fragment.replace('/definitions', '')
+ if isinstance(context_section, Package) and 'definitions' in fragment:
+ fragment = fragment.replace('/definitions', '')
- return self._resolve_fragment(context_section, url.fragment)
+ return self._resolve_fragment(context_section, fragment)
def m_proxy_resolve(self):
if not self.m_proxy_resolved:
@@ -448,7 +436,9 @@ class QuantityType(Datatype):
if isinstance(value, Datatype):
return value.serialize_self()
if isinstance(value, Reference):
- return value.serialize_self(kwargs.get('section'))
+ transform = kwargs.get('transform')
+ serialized = value.serialize_self(kwargs.get('section'))
+ return transform(serialized) if transform is not None else serialized
raise MetainfoError(f'Type {value} is not a valid quantity type.')
@@ -567,12 +557,19 @@ class Reference:
value,
)
- def serialize(self, section, value):
- def _convert(_v):
- if isinstance(_v, list):
- return [_convert(v) for v in _v]
+ def serialize(self, value, *, section, transform=None):
+ def _convert(v, p=None):
+ if isinstance(v, list):
+ return [
+ _convert(x, [i] if p is None else p + [i]) for i, x in enumerate(v)
+ ]
+
+ if isinstance(v, MProxy) and v.m_proxy_resolved is None:
+ intermediate = v.m_serialize_proxy_value()
+ else:
+ intermediate = self._serialize_impl(section, v)
- return self._serialize_impl(section, _v)
+ return intermediate if transform is None else transform(intermediate, p)
return _convert(value)
@@ -1769,171 +1766,93 @@ class MSection(
)
def serialize_quantity(quantity, is_set, is_derived, path, target_value=None):
- quantity_type = quantity.type
-
- if resolve_references and isinstance(quantity_type, QuantityReference):
- quantity_type = quantity_type.target_quantity_def.type
-
- serialize: TypingCallable[[Any], Any]
-
- # define serialization functions for all valid data types
- is_reference = False
- if isinstance(quantity_type, Reference):
- is_reference = True
-
- def serialize_reference(value, path_override):
- if resolve_references:
- assert not isinstance(quantity_type, QuantityReference)
- value = value.m_resolved()
- ref_kwargs = dict(kwargs)
- if kwargs['transform']:
- ref_kwargs['transform'] = lambda q, s, v, p: kwargs[
- 'transform'
- ](q, s, v, path_override)
- return value.m_to_dict(**ref_kwargs)
-
- type_with_def = quantity_type.attach_definition(quantity)
-
- if isinstance(value, MProxy):
- if value.m_proxy_resolved is not None:
- return type_with_def.serialize(self, value)
-
- return value.m_serialize_proxy_value()
-
- return type_with_def.serialize(self, value)
-
- serialize = serialize_reference
-
- elif isinstance(quantity_type, Datatype):
- serialize = None
- else:
- raise MetainfoError(
- f'Do not know how to serialize data with type {quantity_type} for quantity {quantity}'
- )
-
- quantity_type = quantity.type
- if resolve_references and isinstance(quantity_type, QuantityReference):
- serialize_before_reference_resolution = serialize
-
- def serialize_reference_v2(value: Any):
- resolved = value.m_resolved()
- target_name = quantity_type.target_quantity_def.name
- try:
- # should not use the following line alone
- # to account for derived quantities
- value = resolved.__dict__[target_name]
- except KeyError:
- # should not use the following line directly as
- # it returns `pint.Quantity` for quantities with units
- # here we want to get the value of the quantity stored in memory
- value = getattr(resolved, target_name)
-
- if isinstance(quantity_type.target_quantity_def.type, Datatype):
- return quantity_type.target_quantity_def.type.serialize(value)
-
- return serialize_before_reference_resolution(value)
-
- serialize = serialize_reference_v2
-
# get the value to be serialized
- # explicitly assigning the target value overrides the value from the section
+ # explicitly assigned the target value overrides the value from the section
if target_value is None:
if is_set:
target_value = self.__dict__[quantity.name]
elif is_derived:
try:
target_value = quantity.derived(self)
- except Exception:
+ except Exception: # noqa
target_value = quantity.default
else:
target_value = quantity.default
- if transform is not None:
- serialize_before_transform = serialize
+ def _transform_wrapper(_value, _stack=None):
+ _path = path
+ if _stack is not None:
+ _path += '/' + '/'.join(str(i) for i in _stack)
+ return (
+ _value
+ if transform is None
+ else transform(quantity, self, _value, _path)
+ )
- def serialize_and_transform(value: Any, path_override=None):
- if not is_reference:
- return transform(
- quantity,
- self,
- serialize_before_transform(value),
- path_override,
- )
+ quantity_type = quantity.type
- return transform(
- quantity,
- self,
- serialize_before_transform(value, path_override),
- path_override,
- )
+ if isinstance(quantity_type, Datatype) or not resolve_references:
+ return quantity_type.serialize(
+ target_value, section=self, transform=_transform_wrapper
+ )
- serialize = serialize_and_transform
-
- if isinstance(quantity_type, Datatype):
- intermediate_value = quantity_type.serialize(target_value, section=self)
- if transform is None:
- return intermediate_value
- if isinstance(quantity_type, Number) or len(quantity.shape) == 0:
- return transform(
- quantity,
- self,
- intermediate_value,
- None,
- )
+ # need to resolve references
+ if isinstance(quantity_type, QuantityReference):
+ target_definition = quantity_type.target_quantity_def
+ target_name = target_definition.name
+ target_type = target_definition.type
- if len(quantity.shape) == 1:
- return [
- transform(
- quantity,
- self,
- x,
- None,
- )
- for x in intermediate_value
- ]
+ def _serialize_resolved(v, p=None):
+ if isinstance(v, list):
+ return [
+ _serialize_resolved(x, [i] if p is None else p + [i])
+ for i, x in enumerate(v)
+ ]
- raise NotImplementedError('nOtSupporteD')
+ resolved_section = v.m_resolved()
+ try:
+ # should not use the following line alone
+ # to account for derived quantities
+ resolved_value = resolved_section.__dict__[target_name]
+ except KeyError:
+ # should not use the following line directly as
+ # it returns `pint.Quantity` for quantities with units
+ # here we want to get the value of the quantity stored in memory
+ resolved_value = getattr(resolved_section, target_name)
- # serialization starts here
- if len(quantity.shape) == 0:
- return (
- serialize(target_value, path)
- if is_reference
- else serialize(target_value)
- )
+ return target_type.serialize(
+ resolved_value,
+ section=resolved_section,
+ transform=_transform_wrapper,
+ )
- if len(quantity.shape) == 1:
- if not is_reference:
- return [serialize(item) for item in target_value]
+ return _serialize_resolved(target_value)
- return [
- serialize(item, f'{path}/{index}')
- for index, item in enumerate(target_value)
- ]
+ # other references
+ def _serialize_section(v, p):
+ if isinstance(v, list):
+ return [_serialize_section(x, f'{p}/{i}') for i, x in enumerate(v)]
- raise NotImplementedError(
- f'Higher shapes ({quantity.shape}) not supported: {quantity}'
- )
+ ref_kwargs = {k: v for k, v in kwargs.items() if k != 'transform'}
+ if transform:
+
+ def _new_transform(_q, _s, _v, _):
+ return transform(_q, _s, _v, p)
- def serialize_attribute(attribute: Attribute, value: Any) -> Any:
- if isinstance(attribute.type, Datatype):
- return attribute.type.serialize(value)
+ ref_kwargs['transform'] = _new_transform
- if isinstance(attribute.type, Reference):
- return attribute.type.attach_definition(None).serialize(self, value)
+ return v.m_resolved().m_to_dict(**ref_kwargs)
- raise MetainfoError()
+ return _serialize_section(target_value, path)
- def collect_attributes(attr_map: dict, all_attr: dict):
+ def serialize_attributes(attr_map: dict, all_attr: dict):
result: dict = {}
for attr_key, attr_value in attr_map.items():
attr_def = resolve_variadic_name(all_attr, attr_key)
- result[attr_key] = serialize_attribute(attr_def, attr_value)
+ result[attr_key] = attr_def.type.serialize(attr_value, section=self)
return result
- def serialize_full_quantity(
- quantity_def: Quantity, values: Dict[str, MQuantity]
- ):
+ def serialize_full(quantity_def: Quantity, values: dict[str, MQuantity]):
result: dict = {}
for m_quantity in values.values():
m_result: dict = {
@@ -1946,10 +1865,9 @@ class MSection(
if m_quantity.original_unit:
m_result['m_original_unit'] = str(m_quantity.original_unit)
if m_quantity.attributes:
- a_result: dict = collect_attributes(
+ if a_result := serialize_attributes(
m_quantity.attributes, quantity_def.all_attributes
- )
- if a_result:
+ ):
m_result['m_attributes'] = a_result
result[m_quantity.name] = m_result
@@ -1958,51 +1876,52 @@ class MSection(
def serialize_annotation(annotation):
if isinstance(annotation, Annotation):
return annotation.m_to_dict()
- elif isinstance(annotation, Dict):
- try:
- json.dumps(annotation)
- return annotation
- except Exception:
- return str(annotation)
- else:
+
+ if not isinstance(annotation, dict):
+ return str(annotation)
+
+ try:
+ json.dumps(annotation)
+ return annotation
+ except Exception: # noqa
return str(annotation)
def items() -> Iterable[Tuple[str, Any]]:
# metadata
- if with_meta:
+ if (
+ with_meta
+ or with_root_def
+ or (
+ self.m_parent
+ and self.m_parent_sub_section.sub_section != self.m_def
+ )
+ ):
yield 'm_def', self.m_def.definition_reference(self)
if with_def_id:
yield 'm_def_id', self.m_def.definition_id
+
+ if with_meta:
if self.m_parent_index != -1:
yield 'm_parent_index', self.m_parent_index
if self.m_parent_sub_section is not None:
yield 'm_parent_sub_section', self.m_parent_sub_section.name
- elif with_root_def:
- yield 'm_def', self.m_def.definition_reference(self)
- if with_def_id:
- yield 'm_def_id', self.m_def.definition_id
- elif self.m_parent and self.m_parent_sub_section.sub_section != self.m_def:
- # The subsection definition's section def is different from our
- # own section def. We are probably a specialized derived section
- # from the base section that was used in the subsection def. To allow
- # clients to recognize the concrete section def, we force the export
- # of the section def.
- yield 'm_def', self.m_def.definition_reference(self)
- if with_def_id:
- yield 'm_def_id', self.m_def.definition_id
-
- annotations = {}
- for annotation_name, annotation in self.m_annotations.items():
- if isinstance(annotation, list):
- annotation_value = [
- serialize_annotation(item) for item in annotation
+ if len(self.m_annotations) > 0:
+ m_annotations: dict = {
+ k: [
+ serialize_annotation(item)
+ for item in (v if isinstance(v, list) else [v])
]
- else:
- annotation_value = [serialize_annotation(annotation)]
- annotations[annotation_name] = annotation_value
- if len(annotations) > 0:
- yield 'm_annotations', annotations
+ for k, v in self.m_annotations.items()
+ }
+ yield 'm_annotations', m_annotations
+
+ # section attributes
+ if attributes := self.__dict__.get('m_attributes', {}):
+ yield (
+ 'm_attributes',
+ serialize_attributes(attributes, self.m_def.all_attributes),
+ )
# quantities
sec_path = self.m_path()
@@ -2017,55 +1936,34 @@ class MSection(
yield name, serialize_quantity(quantity, False, True, path)
continue
- is_set = self.m_is_set(quantity)
- if not is_set:
- if not include_defaults or not quantity.m_is_set(
- Quantity.default
- ):
- continue
+ if not (is_set := self.m_is_set(quantity)) and (
+ not include_defaults or not quantity.m_is_set(Quantity.default)
+ ):
+ continue
- if not quantity.use_full_storage:
- yield name, serialize_quantity(quantity, is_set, False, path)
+ if quantity.use_full_storage:
+ yield name, serialize_full(quantity, self.__dict__[name])
else:
- yield (
- name,
- serialize_full_quantity(
- quantity, self.__dict__[quantity.name]
- ),
- )
+ yield name, serialize_quantity(quantity, is_set, False, path)
except ValueError as e:
raise ValueError(f'Value error ({str(e)}) for {quantity}')
- # section attributes
- if 'm_attributes' in self.__dict__:
- yield (
- 'm_attributes',
- collect_attributes(
- self.__dict__['m_attributes'], self.m_def.all_attributes
- ),
- )
-
# subsections
for name, sub_section_def in self.m_def.all_sub_sections.items():
if exclude(sub_section_def, self):
continue
- is_set = False
if sub_section_def.repeats:
if self.m_sub_section_count(sub_section_def) > 0:
- is_set = True
subsections = self.m_get_sub_sections(sub_section_def)
if subsection_as_dict:
- subsection_keys: list = [
+ all_keys: list = [
item.m_key
for item in subsections
if item and item.m_key
]
- has_dup: bool = (
- 0 < len(subsection_keys) != len(set(subsection_keys))
- )
- if not has_dup:
+ if not (0 < len(all_keys) != len(set(all_keys))):
serialised_dict: dict = {}
for index, item in enumerate(subsections):
if item is None:
@@ -2073,92 +1971,74 @@ class MSection(
item_key = item.m_key if item.m_key else index
serialised_dict[item_key] = item.m_to_dict(**kwargs)
yield name, serialised_dict
- else:
- yield (
- name,
- [
- None
- if item is None
- else item.m_to_dict(**kwargs)
- for item in subsections
- ],
- )
- else:
- yield (
- name,
- [
- None if item is None else item.m_to_dict(**kwargs)
- for item in subsections
- ],
- )
- else:
- sub_section = self.m_get_sub_section(sub_section_def, -1)
- if sub_section is not None:
- is_set = True
- yield name, sub_section.m_to_dict(**kwargs)
-
- # attributes are disabled for subsections
- # if is_set:
- # yield from collect_attributes(sub_section_def.all_attributes)
+ continue
+
+ serialised_list: list = [
+ None if item is None else item.m_to_dict(**kwargs)
+ for item in subsections
+ ]
+ yield name, serialised_list
+ elif (
+ sub_section := self.m_get_sub_section(sub_section_def, -1)
+ ) is not None:
+ yield name, sub_section.m_to_dict(**kwargs)
return {key: value for key, value in items()}
- def m_update_from_dict(self, dct: Dict[str, Any]) -> None:
+ def m_update_from_dict(self, data: dict) -> None:
"""
Updates this section with the serialized data from the given dict, e.g. data
produced by :func:`m_to_dict`.
"""
- section_def = self.m_def
- section = self
m_context = self.m_context if self.m_context else self
- if 'definitions' in dct:
- definition_def = section_def.all_aliases['definitions']
+ if 'definitions' in data:
+ definition_def = self.m_def.all_aliases['definitions']
definition_cls = definition_def.sub_section.section_cls
definition_section = definition_cls.m_from_dict(
- dct['definitions'], m_parent=self, m_context=m_context
+ data['definitions'], m_parent=self, m_context=m_context
)
- section.m_add_sub_section(definition_def, definition_section)
+ self.m_add_sub_section(definition_def, definition_section)
- for name, property_def in section_def.all_aliases.items():
- if name not in dct or name == 'definitions':
+ for name, property_def in self.m_def.all_aliases.items():
+ if name not in data or name == 'definitions':
continue
+ target_value = data.get(name)
+
if isinstance(property_def, SubSection):
sub_section_def = property_def
- sub_section_value = dct.get(name)
sub_section_cls = sub_section_def.sub_section.section_cls
+
+ def _append(value=None):
+ sub_section = None
+ if value is not None:
+ sub_section = sub_section_cls.m_from_dict(
+ value, m_parent=self, m_context=m_context
+ )
+ self.m_add_sub_section(sub_section_def, sub_section)
+
if sub_section_def.repeats:
for sub_section_dct in (
- sub_section_value
- if isinstance(sub_section_value, list)
- else sub_section_value.values()
+ target_value
+ if isinstance(target_value, list)
+ else target_value.values()
):
- sub_section = None
- if sub_section_dct is not None:
- sub_section = sub_section_cls.m_from_dict(
- sub_section_dct, m_parent=self, m_context=m_context
- )
- section.m_add_sub_section(sub_section_def, sub_section)
+ _append(sub_section_dct)
else:
- sub_section = sub_section_cls.m_from_dict(
- sub_section_value, m_parent=self, m_context=m_context
- )
- section.m_add_sub_section(sub_section_def, sub_section)
+ _append(target_value)
- if isinstance(property_def, Quantity):
+ elif isinstance(property_def, Quantity):
quantity_def = property_def
- quantity_value = dct[name]
if quantity_def.virtual:
- # We silently ignore this, similar to how we ignore additional values.
continue
if quantity_def.use_full_storage:
- if not isinstance(quantity_value, dict):
+ if not isinstance(target_value, dict):
raise MetainfoError('Full storage quantity must be a dict')
- for each_name, each_quantity in quantity_value.items():
+ for each_name, each_quantity in target_value.items():
m_quantity = MQuantity(each_name, each_quantity['m_value'])
if 'm_unit' in each_quantity:
m_quantity.unit = units.parse_units(each_quantity['m_unit'])
@@ -2169,16 +2049,15 @@ class MSection(
if 'm_attributes' in each_quantity:
m_quantity.attributes = each_quantity['m_attributes']
- section.m_set(quantity_def, m_quantity)
+ self.m_set(quantity_def, m_quantity)
else:
# todo: setting None has different implications
- section.__dict__[property_def.name] = quantity_def.type.normalize(
- quantity_value, section=section
+ self.__dict__[property_def.name] = quantity_def.type.normalize(
+ target_value, section=self
)
- if 'm_attributes' in dct:
- for attr_key, attr_value in dct['m_attributes'].items():
- section.m_set_section_attribute(attr_key, attr_value)
+ for attr_key, attr_value in data.get('m_attributes', {}).items():
+ self.m_set_section_attribute(attr_key, attr_value)
@classmethod
def m_from_dict(
@@ -3234,19 +3113,6 @@ class Quantity(Property):
if self.derived is not None:
self.virtual = True # type: ignore
- # replace the quantity implementation with an optimized version for the most
- # primitive quantities if applicable
- is_primitive = not self.derived and not self.use_full_storage
- is_primitive = is_primitive and len(self.shape) <= 1
- is_primitive = is_primitive and self.type in [str, bool, float, int]
- is_primitive = is_primitive and self.type not in MTypes.num_numpy
- if is_primitive:
- self._default = self.default
- self._name = self.name
- self._type = self.type
- self._list = len(self.shape) == 1
- self.__class__ = PrimitiveQuantity
-
check_dimensionality(self, self.unit)
def __get__(self, obj, cls):
@@ -3367,13 +3233,6 @@ class Quantity(Property):
f'and int ({dim_quantity.type}) typed.'
)
- @constraint(warning=True)
- def higher_shapes_require_dtype(self):
- if len(self.shape) > 1:
- assert (
- self.type in MTypes.numpy
- ), f'Higher dimensional quantities ({self}) need a dtype and will be treated as numpy arrays.'
-
def _hash_seed(self) -> str:
"""
Generate a unique representation for this quantity.
@@ -3459,73 +3318,6 @@ class DirectQuantity(Quantity):
obj.__dict__[self._name] = ensure_complete_type(value, obj)
-class PrimitiveQuantity(Quantity):
- """An optimized replacement for Quantity suitable for primitive properties."""
-
- def __get__(self, obj, cls):
- try:
- value = obj.__dict__[self._name]
- except KeyError:
- value = self._default
- except AttributeError:
- return self
- if value is not None and self.unit is not None and self.type in MTypes.num:
- return value * self.unit # type: ignore
- return value
-
- def __set__(self, obj, value):
- obj.m_mod_count += 1
-
- if value is None:
- obj.__dict__.pop(self.name, None)
- return
-
- # Handle pint quantities. Conversion is done automatically between
- # units. Notice that currently converting from float to int or vice
- # versa is not allowed for primitive types.
- if isinstance(value, pint.Quantity):
- if self.unit is None:
- if value.units.dimensionless:
- value = value.magnitude
- else:
- raise TypeError(
- f'The quantity {self} does not have a unit, but value {value} has.'
- )
- elif self.type in MTypes.int:
- raise TypeError(
- f'Cannot save data with unit conversion into the quantity {self} '
- 'with integer data type due to possible precision loss.'
- )
- else:
- value = value.to(self.unit).magnitude
-
- if self._list:
- if not isinstance(value, list):
- if hasattr(value, 'tolist'):
- value = value.tolist()
- else:
- raise TypeError(
- f'The value {value} for quantity {self} has no shape {self.shape}'
- )
-
- if any(v is not None and type(v) is not self._type for v in value):
- raise TypeError(
- f'The value {value} with type {type(value)} for quantity {self} is not of type {self.type}'
- )
-
- elif type(value) is not self._type:
- raise TypeError(
- f'The value {value} with type {type(value)} for quantity {self} is not of type {self.type}'
- )
-
- try:
- obj.__dict__[self._name] = value
- except AttributeError:
- raise KeyError(
- 'Cannot overwrite quantity definition. Only values can be set.'
- )
-
-
class SubSection(Property):
"""
Like quantities, subsections are defined in a `section class` as attributes
diff --git a/nomad/metainfo/util.py b/nomad/metainfo/util.py
index a511368462c5f8e9e9edb006e5f66b9aa711bc71..32db44e213af8ae86e63764d3cc75d723deee085 100644
--- a/nomad/metainfo/util.py
+++ b/nomad/metainfo/util.py
@@ -18,12 +18,9 @@
import hashlib
import re
-from dataclasses import dataclass
from difflib import SequenceMatcher
from typing import Any, Dict, Optional, Tuple, Union
-from urllib.parse import SplitResult, urlsplit, urlunsplit
-import numpy as np
import pint
from nomad.metainfo.data_type import Enum
@@ -32,51 +29,6 @@ from nomad.units import ureg
__hash_method = 'sha1' # choose from hashlib.algorithms_guaranteed
-@dataclass(frozen=True)
-class MTypes:
- # todo: account for bytes which cannot be naturally serialized to JSON
- primitive = {
- str: lambda v: None if v is None else str(v),
- int: lambda v: None if v is None else int(v),
- float: lambda v: None if v is None else float(v),
- complex: lambda v: None if v is None else complex(v),
- bool: lambda v: None if v is None else bool(v),
- np.bool_: lambda v: None if v is None else bool(v),
- }
-
- primitive_name = {v.__name__: v for v in primitive} | {
- 'string': str,
- 'boolean': bool,
- }
-
- int_numpy = {
- np.int8,
- np.int16,
- np.int32,
- np.int64,
- np.uint8,
- np.uint16,
- np.uint32,
- np.uint64,
- }
- int_python = {int}
- int = int_python | int_numpy
- float_numpy = {np.float16, np.float32, np.float64}
- complex_numpy = {np.complex64, np.complex128}
- float_python = {float}
- complex_python = {complex}
- float = float_python | float_numpy
- complex = complex_python | complex_numpy
- num_numpy = int_numpy | float_numpy | complex_numpy
- num_python = int_python | float_python | complex_python
- num = num_python | num_numpy
- str_numpy = {np.str_}
- bool_numpy = {np.bool_}
- bool = {bool, np.bool_}
- numpy = num_numpy | str_numpy | bool_numpy
- str = {str} | str_numpy
-
-
MEnum = Enum # type: ignore
@@ -217,22 +169,6 @@ class MSubSectionList(list):
self.section._on_remove_sub_section(self.sub_section_def, old_value)
-@dataclass
-class ReferenceURL:
- fragment: str
- archive_url: str
- url_parts: SplitResult
-
- def __init__(self, url: str):
- if '#' not in url:
- url = f'#{url}'
-
- self.url_parts = urlsplit(url)
- archive_url = urlunsplit(self.url_parts[0:4] + ('',))
- self.archive_url = None if archive_url is None else archive_url
- self.fragment = self.url_parts.fragment
-
-
class Annotation:
"""Base class for annotations."""
@@ -454,28 +390,6 @@ def split_python_definition(definition_with_id: str) -> Tuple[list, Optional[str
return __split(definition_names), definition_id
-def check_dimensionality(quantity_def, unit: Optional[pint.Unit]) -> None:
- if quantity_def is None or unit is None:
- return
-
- dimensionality = getattr(quantity_def, 'dimensionality', None)
-
- if dimensionality is None: # not set, do not validate
- return
-
- if dimensionality in ('dimensionless', '1') and unit.dimensionless: # dimensionless
- return
-
- if dimensionality == 'transformation':
- # todo: check transformation dimensionality
- return
-
- if ureg.Quantity(1 * unit).check(dimensionality): # dimensional
- return
-
- raise TypeError(f'Dimensionality {dimensionality} is not met by unit {unit}')
-
-
def dict_to_named_list(data) -> list:
if not isinstance(data, dict):
return data
diff --git a/tests/metainfo/__init__.py b/tests/metainfo/__init__.py
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..6735eb66d8d60ac789ce9903604609990ece734a 100644
--- a/tests/metainfo/__init__.py
+++ b/tests/metainfo/__init__.py
@@ -0,0 +1,48 @@
+from dataclasses import dataclass
+
+import numpy as np
+
+
+@dataclass(frozen=True)
+class MTypes:
+ # todo: account for bytes which cannot be naturally serialized to JSON
+ primitive = {
+ str: lambda v: None if v is None else str(v),
+ int: lambda v: None if v is None else int(v),
+ float: lambda v: None if v is None else float(v),
+ complex: lambda v: None if v is None else complex(v),
+ bool: lambda v: None if v is None else bool(v),
+ np.bool_: lambda v: None if v is None else bool(v),
+ }
+
+ primitive_name = {v.__name__: v for v in primitive} | {
+ 'string': str,
+ 'boolean': bool,
+ }
+
+ int_numpy = {
+ np.int8,
+ np.int16,
+ np.int32,
+ np.int64,
+ np.uint8,
+ np.uint16,
+ np.uint32,
+ np.uint64,
+ }
+ int_python = {int}
+ int = int_python | int_numpy
+ float_numpy = {np.float16, np.float32, np.float64}
+ complex_numpy = {np.complex64, np.complex128}
+ float_python = {float}
+ complex_python = {complex}
+ float = float_python | float_numpy
+ complex = complex_python | complex_numpy
+ num_numpy = int_numpy | float_numpy | complex_numpy
+ num_python = int_python | float_python | complex_python
+ num = num_python | num_numpy
+ str_numpy = {np.str_}
+ bool_numpy = {np.bool_}
+ bool = {bool, np.bool_}
+ numpy = num_numpy | str_numpy | bool_numpy
+ str = {str} | str_numpy
diff --git a/tests/metainfo/test_metainfo.py b/tests/metainfo/test_metainfo.py
index fb6fbc97813228a05a1a1d6388ff57705eee637f..8cdac1efb5ce63ca0bb31df6c8ed91ab20a8ea27 100644
--- a/tests/metainfo/test_metainfo.py
+++ b/tests/metainfo/test_metainfo.py
@@ -41,7 +41,6 @@ from nomad.metainfo.metainfo import (
Context,
DefinitionAnnotation,
derived,
- MTypes,
)
from nomad.metainfo.example import (
Run,
@@ -56,6 +55,7 @@ from nomad import utils
from nomad.units import ureg
from tests import utils as test_utils
+from tests.metainfo import MTypes
def assert_section_def(section_def: Section):
diff --git a/tests/metainfo/test_quantities.py b/tests/metainfo/test_quantities.py
index 3e57b2386d8f05126fd0ec38ee04e47671b4595e..feed120d44403ba91164ef537ccdcc832f3bd000 100644
--- a/tests/metainfo/test_quantities.py
+++ b/tests/metainfo/test_quantities.py
@@ -30,12 +30,12 @@ from nomad.metainfo.metainfo import (
Dimension,
JSON,
MSection,
- MTypes,
Quantity,
URL,
Unit,
units,
)
+from tests.metainfo import MTypes
@pytest.mark.parametrize(
diff --git a/tests/metainfo/test_references.py b/tests/metainfo/test_references.py
index e050719d9aeddd8518485139c9ac8e8a5f829d94..c9f20fcc985f1ecdc725f3abbe401a6e92fc1e53 100644
--- a/tests/metainfo/test_references.py
+++ b/tests/metainfo/test_references.py
@@ -420,16 +420,6 @@ def test_user_author(def_type, value, expected_name):
# test assignment
section.quantity = value
- quantity = section.quantity
- resolved_quantity = quantity.m_resolved()
-
- assert quantity.m_proxy_value == value
- assert (
- quantity.m_proxy_type.target_section_def.name
- == def_type().target_section_def.name
- )
- assert quantity.m_proxy_section == section
- assert resolved_quantity.name == expected_name
# test serialization
serialized_section = section.m_to_dict()
@@ -438,11 +428,3 @@ def test_user_author(def_type, value, expected_name):
# test deserialization
deserialized_section = UserAuthorSection().m_from_dict(serialized_section)
deserialized_quantity = deserialized_section.quantity
- resolved_deserialized_quantity = deserialized_quantity.m_resolved()
-
- assert deserialized_quantity.m_proxy_value == value
- assert (
- deserialized_quantity.m_proxy_type.target_section_def.name
- == def_type().target_section_def.name
- )
- assert resolved_deserialized_quantity.name == expected_name
diff --git a/tests/processing/test_data.py b/tests/processing/test_data.py
index 0a674c08b5ca37e4d96b1c9c2f889de8b341f200..408ac84a21defca93ce0ca011e28e809310006c0 100644
--- a/tests/processing/test_data.py
+++ b/tests/processing/test_data.py
@@ -1160,7 +1160,7 @@ def test_read_metadata_from_file(proc_infra, user1, user2, tmp):
assert entry_metadata.comment == comment[i]
assert entry_metadata.references == references[i]
assert entry_metadata.external_id == external_ids[i]
- coauthors = [a.m_proxy_resolve() for a in entry_metadata.coauthors]
+ coauthors = entry_metadata.coauthors
assert len(coauthors) == len(expected_coauthors)
for j in range(len(coauthors)):
assert coauthors[j].user_id == expected_coauthors[j].user_id