emmet-core 0.87.0.dev15__tar.gz → 0.87.0.dev17__tar.gz

{emmet_core-0.87.0.dev15 → emmet_core-0.87.0.dev17}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-core
-Version: 0.87.0.dev15
+Version: 0.87.0.dev17
 Summary: Core Emmet Library
 Author-email: The Materials Project <feedback@materialsproject.org>
 License-Expression: BSD-3-Clause-LBNL

{emmet_core-0.87.0.dev15 → emmet_core-0.87.0.dev17}/emmet/core/connectors/icsd/client.py

@@ -89,12 +89,12 @@ class IcsdClient(BaseModel):
         if response.status_code == 200:
             self._auth_token = response.headers["ICSD-Auth-Token"]
             if self._auth_token is None:
-                logger.warning(
+                raise ValueError(
                     f"{self.__module__}.{self.__class__.__name__} "
                     f"failed to fetch auth token: {response.content}"
                 )
         else:
-            logger.warning(
+            raise ValueError(
                 f"{self.__module__}.{self.__class__.__name__} "
                 "failed to fetch auth token with status code "
                 f"{response.status_code}: {response.content}"
@@ -248,6 +248,10 @@ class IcsdClient(BaseModel):
                     for row in csv_data[1:]
                 ]
             else:
+                if "Authentication not successful" in response.content:
+                    raise ValueError(
+                        "Failed to authenticate ICSD client. Please check your credentials"
+                    )
                 logger.warning(
                     f"{self.__module__}.{self.__class__.__name__} "
                     "csv search failed with status code "

{emmet_core-0.87.0.dev15 → emmet_core-0.87.0.dev17}/emmet/core/connectors/icsd/schemas.py

@@ -148,7 +148,4 @@ class IcsdPropertyDoc(BaseModel):
                 config["cif"]
             )
 
-        if not config.get("cif_parsing_errors"):
-            config.pop("cif_parsing_errors")
-
         return config

{emmet_core-0.87.0.dev15 → emmet_core-0.87.0.dev17}/emmet/core/provenance.py

@@ -30,7 +30,7 @@ class Database(ValueEnum):
     """
 
     ICSD = "icsd"
-    Pauling_Files = "pf"
+    Pauling_Files = "pauling"
     COD = "cod"
 
 
@@ -51,8 +51,8 @@ def _remove_dupe_authors(authors: list[dict[str, Any] | Author]):
 
 
 def _migrate_legacy_history_data(
-    config: list[dict[str, Any]] | list[History],
-) -> list[History]:
+    config: list[dict[str, Any]] | list[History] | None,
+) -> list[History | None]:
     """Migrate legacy provenance and SNL `history` data as a classmethod.
 
     Parameters
@@ -63,6 +63,8 @@ def _migrate_legacy_history_data(
     -----------
     list of History objects.
     """
+    if not config:
+        return []
 
     top_level_history = [
         h.model_dump() if isinstance(h, History) else h for h in config
@@ -250,7 +252,7 @@ class History(BaseModel):
 
 
 HistoryType = Annotated[
-    list[History] | None,
+    list[History | None],
     BeforeValidator(_migrate_legacy_history_data),
 ]
 

{emmet_core-0.87.0.dev15 → emmet_core-0.87.0.dev17}/emmet/core/summary.py

@@ -94,7 +94,7 @@ class SummaryStats(BaseModel):
 class PropModel(BaseModel):
     """Check for model initialization outside of defaults."""
 
-    _prop: str = PrivateAttr("material")
+    _prop: str = PrivateAttr("materials")
 
     @property
     def _has_props(self) -> bool:
@@ -182,7 +182,7 @@ class GBSearchData(BaseModel):
     rotation_angle: float | None = Field(None, description="Rotation angle in degrees.")
 
 
-class GBSummary(BaseModel):
+class GBSummary(PropModel):
     _prop: str = PrivateAttr("grain_boundaries")
     grain_boundaries: list[GBSearchData] | None = Field(
         None, description="List of grain boundary documents."
@@ -283,7 +283,7 @@ class PiezoelectricSummary(PropModel):
 
 
 class SurfacesSummary(PropModel):
-    _prop: str = PrivateAttr("surfaces")
+    _prop: str = PrivateAttr("surface_properties")
     weighted_surface_energy_EV_PER_ANG2: float | None = Field(
         None, description="Weighted surface energy in eV/Ų."
     )

{emmet_core-0.87.0.dev15 → emmet_core-0.87.0.dev17}/emmet/core/types/pymatgen_types/structure_graph_adapter.py

@@ -1,6 +1,6 @@
-from typing import Annotated, TypeVar, NotRequired
+from typing import Annotated, NotRequired, TypeVar
 
-from pydantic import BeforeValidator, WrapSerializer, PlainSerializer
+from pydantic import BeforeValidator, WrapSerializer
 from pymatgen.analysis.graphs import MoleculeGraph, StructureGraph
 from typing_extensions import TypedDict
 
@@ -17,15 +17,7 @@ class GraphDescriptorDict(TypedDict):
     edge_weight_units: NotRequired[str]
 
 
-GraphDescriptors = Annotated[
-    GraphDescriptorDict,
-    BeforeValidator(
-        lambda x: GraphDescriptorDict(
-            **({row[0]: row[1] for row in x} if isinstance(x, list) else x)
-        )
-    ),
-    PlainSerializer(lambda x: list(x.items()) if isinstance(x, dict) else x),
-]
+GraphDescriptors = tuple[str, str]
 
 
 class TypedNodeDict(TypedDict):
@@ -42,7 +34,7 @@ class TypedAdjacencyDict(TypedDict):
 class TypedGraphDict(TypedDict):
     directed: bool
     multigraph: bool
-    graph: GraphDescriptors
+    graph: list[GraphDescriptors]
     nodes: list[TypedNodeDict]
     adjacency: list[list[TypedAdjacencyDict]]
 

{emmet_core-0.87.0.dev15 → emmet_core-0.87.0.dev17}/emmet_core.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: emmet-core
-Version: 0.87.0.dev15
+Version: 0.87.0.dev17
 Summary: Core Emmet Library
 Author-email: The Materials Project <feedback@materialsproject.org>
 License-Expression: BSD-3-Clause-LBNL