Patches for v8 compatibility

dev/generate_mcp_tools.py

@@ -59,7 +59,8 @@ def regenerate_tools(
     COORDINATION_GEOMETRIES_IUPAC,
     COORDINATION_GEOMETRIES_NAMES,
 )
-from emmet.core.electronic_structure import BSPathType, DOSProjectionType
+from emmet.core.band_theory import BSPathType
+from emmet.core.electronic_structure import DOSProjectionType
 from emmet.core.grain_boundary import GBTypeEnum
 from emmet.core.mpid import MPID
 from emmet.core.thermo import ThermoType

mp_api/client/mprester.py

@@ -7,7 +7,7 @@
 from functools import cache, lru_cache
 from typing import TYPE_CHECKING
 
-from emmet.core.electronic_structure import BSPathType
+from emmet.core.band_theory import BSPathType
 from emmet.core.mpid import MPID, AlphaID
 from emmet.core.types.enums import ThermoType
 from emmet.core.vasp.calc_types import CalcType
@@ -1231,9 +1231,11 @@ def get_charge_density_from_task_id(
         Returns:
             (Chgcar, (Chgcar, CoreTaskDoc | dict), None): Pymatgen Chgcar object, or tuple with object and CoreTaskDoc
         """
+        # TODO: change when `validate_ids` is updated to return AlphaID
+        validated_id = AlphaID(validate_ids([task_id])[0].split("-")[-1], prefix="mp")
         chgcar = self.materials.tasks._query_open_data(
             bucket="materialsproject-parsed",
-            key=f"chgcars/{validate_ids([task_id])[0]}.json.gz",
+            key=f"chgcars/{validated_id.string}.json.gz",
             decoder=lambda x: load_json(x, deser=True),
         )[0][0]["data"]
 

mp_api/client/routes/materials/electrodes.py

@@ -104,7 +104,9 @@ def search(
                         {f"{param}_min": value[0], f"{param}_max": value[1]}
                     )
                 elif param == "battery_ids":
-                    query_params[param] = ",".join(validate_ids(value))
+                    query_params[param] = ",".join(
+                        validate_ids([value] if isinstance(value, str) else value)
+                    )
                 elif param == "working_ion":
                     query_params["working_ion"] = ",".join(
                         str(ele)

mp_api/client/routes/materials/electronic_structure.py

@@ -4,8 +4,8 @@
 from collections import defaultdict
 from typing import TYPE_CHECKING
 
+from emmet.core.band_theory import BSPathType
 from emmet.core.electronic_structure import (
-    BSPathType,
     DOSProjectionType,
     ElectronicStructureDoc,
 )

mp_api/client/routes/materials/tasks.py

@@ -8,6 +8,7 @@
 from emmet.core.mpid import MPID, AlphaID
 from emmet.core.tasks import CoreTaskDoc
 from emmet.core.trajectory import RelaxTrajectory
+from emmet.core.vasp.calc_types import RunType
 
 from mp_api.client.core import BaseRester, MPRestError
 from mp_api.client.core.utils import validate_ids
@@ -24,18 +25,28 @@ class TaskRester(BaseRester):
     primary_key: str = "task_id"
     delta_backed = True
 
-    def get_trajectory(self, task_id: MPID | AlphaID | str) -> dict[str, Any]:
+    def get_trajectory(
+        self, task_id: MPID | AlphaID | str, run_type: str | RunType | None = None
+    ) -> dict[str, Any]:
         """Returns a Trajectory object containing the geometry of the
         material throughout a calculation. This is most useful for
         observing how a material relaxes during a geometry optimization.
 
         Args:
             task_id (str, MPID, AlphaID): Task ID
+            run_type (str, RunType): Task run type
 
         Returns:
             dict representing emmet.core.trajectory.RelaxTrajectory
         """
         as_alpha = str(AlphaID(task_id, padlen=8)).split("-")[-1]
+
+        predicate = (
+            f"WHERE run_type='{str(run_type)}' AND identifier='{as_alpha}'"
+            if run_type
+            else f"WHERE identifier='{as_alpha}'"
+        )
+
         traj_tbl = DeltaTable(
             "s3a://materialsproject-parsed/core/trajectories/",
             storage_options={"AWS_SKIP_SIGNATURE": "true", "AWS_REGION": "us-east-1"},
@@ -48,7 +59,7 @@ def get_trajectory(self, task_id: MPID | AlphaID | str) -> dict[str, Any]:
                 f"""
                 SELECT *
                 FROM   traj
-                WHERE  identifier='{as_alpha}'
+                {predicate};
                 """
             )
             .read_all()
@@ -96,7 +107,13 @@ def search(
             if isinstance(task_ids, str):
                 task_ids = [task_ids]
 
-            query_params.update({"task_ids": ",".join(validate_ids(task_ids))})
+            # TODO: this should just be a join on `validate_ids`,
+            # once `validate_ids` returns AlphaID
+            validated = validate_ids(task_ids)
+            validated += [
+                str(AlphaID(task_id.split("-")[-1], padlen=8)) for task_id in validated
+            ]
+            query_params["task_ids"] = ",".join(validated)
 
         if formula:
             query_params.update({"formula": formula})

mp_api/client/routes/materials/thermo.py

@@ -7,6 +7,7 @@
 from emmet.core.types.enums import ThermoType
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 from pymatgen.core import Element
+from pymatgen.core import __version__ as __pmg_version__
 
 from mp_api.client.core import BaseRester
 from mp_api.client.core.utils import load_json, validate_ids
@@ -173,10 +174,12 @@ def get_phase_diagram_from_chemsys(
         )[0][0].get("phase_diagram")
 
         pd = PhaseDiagram.from_dict(
-            {
+            {  # type: ignore[arg-type]
                 k: v if k != "elements" else [e.get("element", e) for e in v]
                 for k, v in pd_dct.items()  # type: ignore[union-attr]
-            }
+            }  # post pymatgen/-core split, different serialization behavior
+            if int(__pmg_version__.split(".", 1)[0]) >= 2026
+            else pd_dct  # pymatgen<=2025.10.7
         )
 
         # Ensure el_ref keys are Element objects for PDPlotter.

mp_api/mcp/tools.py

@@ -12,7 +12,8 @@
     COORDINATION_GEOMETRIES_IUPAC,
     COORDINATION_GEOMETRIES_NAMES,
 )
-from emmet.core.electronic_structure import BSPathType, DOSProjectionType
+from emmet.core.band_theory import BSPathType
+from emmet.core.electronic_structure import DOSProjectionType
 from emmet.core.grain_boundary import GBTypeEnum
 from emmet.core.mpid import MPID
 from emmet.core.summary import HasProps

pyproject.toml

@@ -20,7 +20,7 @@ classifiers = [
   "Topic :: Scientific/Engineering",
 ]
 dependencies = [
-  "pymatgen>=2022.3.7,!=2024.2.20",
+  "pymatgen>2024.2.20",
   "typing-extensions>=3.7.4.1",
   "requests>=2.23.0",
   "monty>=2024.12.10",

requirements/requirements-ubuntu-latest_py3.11.txt

@@ -12,29 +12,29 @@ bibtexparser==1.4.4
     # via pymatgen-core
 blake3==1.0.8
     # via emmet-core
-boto3==1.42.90
+boto3==1.42.94
     # via mp-api (pyproject.toml)
-botocore==1.42.90
+botocore==1.42.94
     # via
     #   boto3
     #   s3transfer
-certifi==2026.2.25
+certifi==2026.4.22
     # via requests
 charset-normalizer==3.4.7
     # via requests
 contourpy==1.3.3
     # via matplotlib
 cycler==0.12.1
     # via matplotlib
-deltalake==1.5.0
+deltalake==1.5.1
     # via mp-api (pyproject.toml)
 deprecated==1.3.1
     # via deltalake
-emmet-core==0.86.4rc1
+emmet-core==0.86.4rc2
     # via mp-api (pyproject.toml)
 fonttools==4.62.1
     # via matplotlib
-idna==3.11
+idna==3.13
     # via requests
 inflect==7.5.0
     # via emmet-core
@@ -48,7 +48,7 @@ kiwisolver==1.5.0
     # via matplotlib
 latexcodec==3.0.1
     # via pybtex
-lxml==6.0.4
+lxml==6.1.0
     # via pymatgen-core
 matplotlib==3.10.8
     # via pymatgen-core
@@ -61,7 +61,7 @@ more-itertools==11.0.2
     # via inflect
 mpmath==1.3.0
     # via sympy
-narwhals==2.19.0
+narwhals==2.20.0
     # via plotly
 networkx==3.6.1
     # via pymatgen-core
@@ -93,18 +93,18 @@ plotly==6.7.0
     # via pymatgen-core
 pubchempy==1.0.5
     # via emmet-core
-pyarrow==23.0.1
+pyarrow==24.0.0
     # via mp-api (pyproject.toml)
 pybtex==0.26.1
     # via emmet-core
-pydantic==2.13.1
+pydantic==2.13.3
     # via
     #   emmet-core
     #   pydantic-settings
     #   pymatgen-io-validation
-pydantic-core==2.46.1
+pydantic-core==2.46.3
     # via pydantic
-pydantic-settings==2.13.1
+pydantic-settings==2.14.0
     # via
     #   emmet-core
     #   pymatgen-io-validation
@@ -137,7 +137,7 @@ requests==2.33.1
     #   pymatgen-io-validation
 ruamel-yaml==0.19.1
     # via monty
-s3transfer==0.16.0
+s3transfer==0.16.1
     # via boto3
 scipy==1.17.1
     # via pymatgen-core