emmet-core 0.87.0.dev17__tar.gz → 0.87.0.dev20__tar.gz

{emmet_core-0.87.0.dev17 → emmet_core-0.87.0.dev20}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-core
-Version: 0.87.0.dev17
+Version: 0.87.0.dev20
 Summary: Core Emmet Library
 Author-email: The Materials Project <feedback@materialsproject.org>
 License-Expression: BSD-3-Clause-LBNL

{emmet_core-0.87.0.dev17 → emmet_core-0.87.0.dev20}/emmet/core/electrode.py

@@ -246,8 +246,8 @@ class BaseElectrode(EmmetBaseModel):
         description="Anonymized representation of the formula (not including the working ion).",
     )
 
-    warnings: list[str] = Field(
-        [], description="Any warnings related to this electrode data."
+    warnings: list[str] | None = Field(
+        None, description="Any warnings related to this electrode data."
     )
 
 

{emmet_core-0.87.0.dev17 → emmet_core-0.87.0.dev20}/emmet/core/mpid.py

@@ -2,8 +2,8 @@
 
 from __future__ import annotations
 
-from math import log, floor
 import re
+from math import floor, log
 from pathlib import Path
 from string import ascii_lowercase, digits
 from typing import TYPE_CHECKING
@@ -19,10 +19,10 @@ else:
 if TYPE_CHECKING:
     from collections.abc import Callable
     from typing import Any
-    from typing_extensions import Self
 
     from pydantic import GetJsonSchemaHandler
     from pydantic.json_schema import JsonSchemaValue
+    from typing_extensions import Self
 
 # matches "mp-1234" or "1234" followed by and optional "-(Alphanumeric)"
 MPID_REGEX_PATTERN = r"^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$"
@@ -457,6 +457,9 @@ class AlphaID(str):
         If other is an AlphaID, returns True only if the prefix, separator,
         and value of the two are equal.
         """
+        if other is None:
+            return False
+
         if isinstance(other, MPID) or (
             isinstance(other, str) and other.startswith("mp-")
         ):

{emmet_core-0.87.0.dev17 → emmet_core-0.87.0.dev20}/emmet/core/summary.py

@@ -5,8 +5,10 @@ from itertools import chain
 from typing import TYPE_CHECKING
 
 from pydantic import BaseModel, Field, PrivateAttr
+from pydantic.json_schema import SkipJsonSchema
 
 from emmet.core.electronic_structure import BandstructureData, DosData
+from emmet.core.material import PropertyOrigin
 from emmet.core.material_property import PropertyDoc
 from emmet.core.thermo import DecompositionProduct
 from emmet.core.types.enums import ValueEnum, XasEdge, XasType
@@ -95,10 +97,18 @@ class PropModel(BaseModel):
     """Check for model initialization outside of defaults."""
 
     _prop: str = PrivateAttr("materials")
+    prop_origins: SkipJsonSchema[list[PropertyOrigin | None]] = Field(
+        [],
+        description="Optionally include property origins to fold into summary doc origins",
+        exclude=True,
+    )
 
     @property
     def _has_props(self) -> bool:
-        return not not self.model_fields_set
+        _defaults = {field: anno.default for field, anno in self.model_fields.items()}
+        return any(
+            [getattr(self, field) != default for field, default in _defaults.items()]
+        )
 
     @property
     def name(self) -> HasProps:
@@ -106,6 +116,8 @@ class PropModel(BaseModel):
 
 
 class MaterialsSummary(PropertyDoc, PropModel):
+    property_name: str = "summary"
+
     task_ids: list[IdentifierType] = Field(
         [],
         title="Calculation IDs",
@@ -421,11 +433,25 @@ class SummaryDoc(
         """
         # initialize all has_props variants to False, overwrite according to what caller provides
         has_props = {prop.value: False for prop in HasProps}
-        for prop in chain(property_summary_docs, property_summary_docs):
+        for prop in chain(property_summary_docs, property_shim_docs):
             has_props[prop.name] = prop._has_props
 
+        # fold property origins
+        prop_origins = chain.from_iterable(
+            (
+                doc.prop_origins
+                for doc in chain(property_summary_docs, property_shim_docs)
+            )
+        )
+
+        aggregate_struct = {
+            **ChainMap(*[doc.model_dump() for doc in property_summary_docs])
+        }
+        aggregate_struct["origins"] = list(
+            chain(aggregate_struct["origins"], prop_origins)
+        )
+
         return SummaryDoc(
             has_props=has_props,
-            **ChainMap(*[doc.model_dump() for doc in property_summary_docs]),
-            **kwargs,
+            **{**aggregate_struct, **kwargs},
         )

{emmet_core-0.87.0.dev17 → emmet_core-0.87.0.dev20}/emmet_core.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-core
-Version: 0.87.0.dev17
+Version: 0.87.0.dev20
 Summary: Core Emmet Library
 Author-email: The Materials Project <feedback@materialsproject.org>
 License-Expression: BSD-3-Clause-LBNL