Release v0.46.0 (#1051)

Author: tsmathis

mp_api/client/core/settings.py

@@ -85,9 +85,7 @@ class MAPIClientSettings(BaseSettings):
         _MAX_LIST_LENGTH, description="Maximum length of query parameter list"
     )
 
-    ENDPOINT: str = Field(
-        _DEFAULT_ENDPOINT, description="The default API endpoint to use."
-    )
+    ENDPOINT: str = Field("", description="The default API endpoint to use.")
 
     LTOL: float = Field(
         _EMMET_SETTINGS.LTOL,

mp_api/client/core/utils.py

@@ -1,6 +1,7 @@
 from __future__ import annotations
 
 import os
+import warnings
 from importlib import import_module
 from typing import TYPE_CHECKING, Literal
 from urllib.parse import urljoin
@@ -11,7 +12,7 @@
 from monty.json import MontyDecoder
 from packaging.version import parse as parse_version
 
-from mp_api.client.core.exceptions import MPRestError
+from mp_api.client.core.exceptions import MPRestError, MPRestWarning
 from mp_api.client.core.settings import MAPI_CLIENT_SETTINGS
 
 if TYPE_CHECKING:
@@ -54,7 +55,7 @@ def load_json(
     return MontyDecoder().process_decoded(data) if deser else data
 
 
-def validate_api_key(api_key: str | None = None) -> str:
+def validate_api_key(api_key: str | None = None) -> str | None:
     """Find and validate an API key."""
     # SETTINGS tries to read API key from ~/.config/.pmgrc.yaml
     api_key = api_key or os.getenv("MP_API_KEY")
@@ -63,11 +64,22 @@ def validate_api_key(api_key: str | None = None) -> str:
 
         api_key = PMG_SETTINGS.get("PMG_MAPI_KEY")
 
-    if not api_key or len(api_key) != 32:
-        addendum = " Valid API keys are 32 characters." if api_key else ""
+    if not api_key:
+        # The web server requires the client to initialize without an API key.
+        # Only warn the user if the API key cannot be identified to permit
+        # the web server to run.
+        warnings.warn(
+            "No API key found, please set explicitly or in "
+            "the `MP_API_KEY` environment variable.",
+            category=MPRestWarning,
+            stacklevel=2,
+        )
+
+    elif isinstance(api_key, str) and len(api_key) != 32:
         raise MPRestError(
             "Please obtain a valid API key from https://materialsproject.org/api "
-            f"and export it as an environment variable `MP_API_KEY`.{addendum}"
+            "and export it as an environment variable `MP_API_KEY`. "
+            "Valid API keys are 32 characters."
         )
 
     return api_key

mp_api/client/mprester.py

@@ -52,11 +52,22 @@
         "mp_api.client.routes.materials.materials.MaterialsRester"
     ),
     **{f"materials/{k}": v for k, v in MATERIALS_RESTERS.items() if k not in {"doi"}},
-    "doi": MATERIALS_RESTERS["doi"],
     **{f"molecules/{k}": v for k, v in MOLECULES_RESTERS.items()},
+}
+GENERIC_RESTERS = {
+    "doi": MATERIALS_RESTERS["doi"],
     **GENERIC_RESTERS,
 }
 
+TOP_LEVEL_RESTERS = [
+    "molecules/core",
+    "materials/core",
+    "_general_store",
+    "_messages",
+    "_user_settings",
+    "doi",
+]
+
 
 class MPRester:
     """Access the new Materials Project API."""
@@ -179,27 +190,23 @@ def __init__(
         # Nested rested are then setup to be loaded dynamically with custom __getattr__ functions.
         self._all_resters = list(RESTER_LAYOUT.values())
 
-        # Instantiate top level molecules and materials resters and set them as attributes
-        core_suffix = ["molecules/core", "materials/core"]
-
-        core_resters = {
-            rest_name.split("/")[0]: lazy_rester(
-                api_key=self.api_key,
-                endpoint=self.endpoint,
-                include_user_agent=self._include_user_agent,
-                session=self.session,
-                use_document_model=self.use_document_model,
-                headers=self.headers,
-                mute_progress_bars=self.mute_progress_bars,
-            )
-            for rest_name, lazy_rester in RESTER_LAYOUT.items()
-            if rest_name in core_suffix
-        }
-
-        # Set remaining top level resters, or get an attribute-class name mapping
-
-        for attr, rester in core_resters.items():
-            setattr(self, attr, rester)
+        # Instantiate top level core molecules, materials, and DOI resters, as well
+        # as the sunder resters to allow the web server to work.
+        for rest_name, lazy_rester in (RESTER_LAYOUT | GENERIC_RESTERS).items():
+            if rest_name in TOP_LEVEL_RESTERS:
+                setattr(
+                    self,
+                    rest_name.split("/")[0],
+                    lazy_rester(
+                        api_key=self.api_key,
+                        endpoint=self.endpoint,
+                        include_user_agent=self._include_user_agent,
+                        session=self.session,
+                        use_document_model=self.use_document_model,
+                        headers=self.headers,
+                        mute_progress_bars=self.mute_progress_bars,
+                    ),
+                )
 
     @property
     def contribs(self):
@@ -249,7 +256,11 @@ def __getattr__(self, attr):
             )
 
     def __dir__(self):
-        return dir(MPRester) + self._deprecated_attributes + ["materials", "molecules"]
+        return (
+            dir(MPRester)
+            + self._deprecated_attributes
+            + [r.split("/", 1)[0] for r in TOP_LEVEL_RESTERS if not r.startswith("_")]
+        )
 
     def get_task_ids_associated_with_material_id(
         self, material_id: str, calc_types: list[CalcType] | None = None

mp_api/mcp/tools.py

@@ -72,7 +72,8 @@ def search(self, query: str) -> SearchOutput:
 
         Args:
             query (str) : A natural language query of either:
-                - comma-delimited keywords, example: "polyhedra, orthorhombic, superconductor"
+                - comma-delimited keywords, example: "polyhedra,orthorhombic,superconductor".
+                    This should contain no whitespace; all whitespace will be removed.
                 - chemical formula, example: "TiO2"
                 - dash-delimited elements for more general chemical system, example: "Li-P-S"
             To query by formula or chemical system, no commas should be present in the query.
@@ -94,11 +95,16 @@ def search(self, query: str) -> SearchOutput:
                 material_ids=material_ids, fields=["description", "material_id"]
             )
         else:
-            robo_docs += self.client.materials.robocrys.search(query)
+            robo_docs += self.client.materials.robocrys.search(
+                query.replace(" ", "").split(",")
+            )
 
         return SearchOutput(
             results=[
-                FetchResult(id=doc["material_id"], text=doc["description"])
+                FetchResult(
+                    id=doc["material_id"],
+                    text=doc["description"],
+                )
                 for doc in robo_docs
             ]
         )

pyproject.toml

@@ -24,7 +24,7 @@ dependencies = [
   "typing-extensions>=3.7.4.1",
   "requests>=2.23.0",
   "monty>=2024.12.10",
-  "emmet-core>=0.86.3rc0",
+  "emmet-core>=0.86.3",
   "boto3",
   "orjson >= 3.10,<4",
 ]
@@ -33,12 +33,11 @@ dynamic = ["version"]
 [project.optional-dependencies]
 mcp = ["fastmcp"]
 all = [
-  "emmet-core[all]>=0.86.2",
+  "emmet-core[all]>=0.86.3",
   "custodian",
   "mpcontribs-client>=5.10",
   "fastmcp",
-  "matminer>=0.9.3",
-  "scipy<1.17.0", # pending fixes in matminer
+  "matminer>=0.10.0",
 ]
 test = [
   "pre-commit",

requirements/requirements-ubuntu-latest_py3.11.txt

@@ -6,13 +6,13 @@
 #
 annotated-types==0.7.0
     # via pydantic
-bibtexparser==1.4.3
+bibtexparser==1.4.4
     # via pymatgen
 blake3==1.0.8
     # via emmet-core
-boto3==1.42.30
+boto3==1.42.38
     # via mp-api (pyproject.toml)
-botocore==1.42.30
+botocore==1.42.38
     # via
     #   boto3
     #   s3transfer
@@ -24,13 +24,13 @@ contourpy==1.3.3
     # via matplotlib
 cycler==0.12.1
     # via matplotlib
-emmet-core==0.87.0.dev4
+emmet-core==0.86.3
     # via mp-api (pyproject.toml)
 fonttools==4.61.1
     # via matplotlib
 idna==3.11
     # via requests
-jmespath==1.0.1
+jmespath==1.1.0
     # via
     #   boto3
     #   botocore
@@ -49,8 +49,6 @@ monty==2025.3.3
     #   pymatgen
 mpmath==1.3.0
     # via sympy
-msgpack==1.1.2
-    # via mp-api (pyproject.toml)
 narwhals==2.15.0
     # via plotly
 networkx==3.6.1
@@ -65,17 +63,17 @@ numpy==2.4.1
     #   pymatgen-io-validation
     #   scipy
     #   spglib
-orjson==3.11.5
+orjson==3.11.6
     # via
     #   mp-api (pyproject.toml)
     #   pymatgen
-packaging==25.0
+packaging==26.0
     # via
     #   matplotlib
     #   plotly
 palettable==3.3.3
     # via pymatgen
-pandas==2.3.3
+pandas==3.0.0
     # via pymatgen
 pillow==12.1.0
     # via matplotlib
@@ -101,7 +99,7 @@ pymatgen==2025.10.7
     #   pymatgen-io-validation
 pymatgen-io-validation==0.1.2
     # via emmet-core
-pyparsing==3.3.1
+pyparsing==3.3.2
     # via
     #   bibtexparser
     #   matplotlib
@@ -112,8 +110,6 @@ python-dateutil==2.9.0.post0
     #   pandas
 python-dotenv==1.2.1
     # via pydantic-settings
-pytz==2025.2
-    # via pandas
 pyyaml==6.0.3
     # via pybtex
 requests==2.32.5
@@ -127,12 +123,10 @@ ruamel-yaml==0.19.1
     #   pymatgen
 s3transfer==0.16.0
     # via boto3
-scipy==1.16.3
+scipy==1.17.0
     # via pymatgen
 six==1.17.0
     # via python-dateutil
-smart-open==7.5.0
-    # via mp-api (pyproject.toml)
 spglib==2.7.0
     # via pymatgen
 sympy==1.14.0
@@ -154,13 +148,9 @@ typing-inspection==0.4.2
     # via
     #   pydantic
     #   pydantic-settings
-tzdata==2025.3
-    # via pandas
-uncertainties==3.2.4
+uncertainties==3.2.3
     # via pymatgen
 urllib3==2.6.3
     # via
     #   botocore
     #   requests
-wrapt==2.0.1
-    # via smart-open