mp-api 0.46.2rc5__tar.gz → 0.46.2rc7__tar.gz

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mp-api
-Version: 0.46.2rc5
+Version: 0.46.2rc7
 Summary: API Client for the Materials Project
 Author-email: The Materials Project <feedback@materialsproject.org>
 License-Expression: BSD-3-Clause-LBNL

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/mp_api/client/mprester.py

@@ -58,7 +58,8 @@ if TYPE_CHECKING:
     from mp_api.client.core.client import QueryBuilderWithCache
     from mp_api.client.core.schemas import _DictLikeAccess
 
-DEFAULT_THERMOTYPE_CRITERIA = {"thermo_types": ["GGA_GGA+U_R2SCAN"]}
+DEFAULT_THERMOTYPE = ThermoType("GGA_GGA+U_R2SCAN")
+DEFAULT_THERMOTYPE_CRITERIA = {"thermo_types": [DEFAULT_THERMOTYPE.value]}
 
 RESTER_LAYOUT = {
     "molecules/core": LazyImport(
@@ -655,9 +656,7 @@ class MPRester(_Rester):
                     entry_dict["energy_adjustments"] = []
 
                 if property_data:
-                    entry_dict["data"] = {
-                        property: doc[property] for property in property_data
-                    }
+                    entry_dict["data"] = {prop: doc[prop] for prop in property_data}
 
                 if conventional_unit_cell:
                     entry_struct = Structure.from_dict(entry_dict["structure"])
@@ -1069,8 +1068,8 @@ class MPRester(_Rester):
         (i.e., all LixOy, FexOy, LixFey, LixFeyOz, Li, Fe and O phases). Extremely
         useful for creating phase diagrams of entire chemical systems.
 
-        Note that by default this returns mixed GGA/GGA+U entries. For others,
-        pass GGA/GGA+U/R2SCAN, or R2SCAN as thermo_types in additional_criteria.
+        Note that by default this returns mixed GGA/GGA+U/r2SCAN entries. For others,
+        pass GGA/GGA+U, or R2SCAN as thermo_types in additional_criteria.
 
         Args:
             elements (str or [str]): Parent chemical system string comprising element
@@ -1594,8 +1593,26 @@ class MPRester(_Rester):
     def get_stability(
         self,
         entries: list[ComputedEntry | ComputedStructureEntry | PDEntry],
-        thermo_type: str | ThermoType = ThermoType.GGA_GGA_U,
+        thermo_type: str | ThermoType = DEFAULT_THERMOTYPE,
     ) -> list[dict[str, Any]] | None:
+        """Get the energy above hull of a list of entries.
+
+        Args:
+        entries (list of ComputedEntry or ComputedStructureEntry or PDEntry) :
+            List of entries with energy and composition information to compute
+            hull energies.
+        thermo_type (str or ThermoType) : The hull type to use.
+            Defaults to ThermoType.GGA_GGA_U_R2SCAN.
+
+        Returns:
+        list of dict:
+            {
+                "e_above_hull": float, # energy above the hull
+                "composition": dict[str,float], # composition as dict
+                "energy": float, # energy with mixing / corrections
+                "entry_id": str, # optional identifier
+            }
+        """
         chemsys: set[SpeciesLike] = {
             ele for entry in entries for ele in entry.composition.elements
         }
@@ -1659,8 +1676,29 @@ class MPRester(_Rester):
         self,
         material_id: str | MPID | AlphaID,
         working_ion: str | Element,
-        thermo_type: str | ThermoType = ThermoType.GGA_GGA_U,
+        thermo_type: str | ThermoType = DEFAULT_THERMOTYPE,
     ) -> dict[str, np.ndarray]:
+        """Get the amount of O2 evolved at a range of temperatures.
+
+        Args:
+        material_id (str, MPID, or AlphaID) : identifier of the material to compute
+        working_ion (str or Element) : The working ion of the battery material
+        thermo_type (str or ThermoType) : The hull type to use.
+            Defaults to ThermoType.GGA_GGA_U_R2SCAN.
+
+        Returns:
+        dict of str to np.ndarray :
+        {
+            "mu": np.ndarray[float], # the chemical potential in eV/atom
+            "reaction": np.ndarray[str], # the redox reaction
+            "evolution": np.ndarray[float], # the number of O2 evolved in the redox, per formula unit
+            "temperature": np.ndarray[float], # the temperature in K
+        }
+
+        Raises:
+        ValueError : If no insertion electrode data for the combination of material_id
+            and working_ion could be found, or if the entry contains no oxygen.
+        """
         working_ion = (
             Element[working_ion] if isinstance(working_ion, str) else working_ion
         )

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/mp_api/client/routes/materials/phonon.py

@@ -4,6 +4,7 @@ import warnings
 from collections import defaultdict
 from typing import TYPE_CHECKING
 
+from emmet.core.mpid import AlphaID
 from emmet.core.phonon import PhononBS, PhononBSDOSDoc, PhononBSDOSTask, PhononDOS
 
 from mp_api.client.core import BaseRester, MPRestError, MPRestWarning
@@ -101,7 +102,7 @@ class PhononRester(BaseRester):
         """
         result = self._query_open_data(
             bucket="materialsproject-parsed",
-            key=f"ph-bandstructures/{phonon_method}/{identifier}.json.gz",
+            key=f"ph-bandstructures/{phonon_method}/{AlphaID(identifier).string}.json.gz",
         )[0][0]
 
         return (
@@ -136,7 +137,7 @@ class PhononRester(BaseRester):
         """
         result = self._query_open_data(
             bucket="materialsproject-parsed",
-            key=f"ph-dos/{phonon_method}/{identifier}.json.gz",
+            key=f"ph-dos/{phonon_method}/{AlphaID(identifier).string}.json.gz",
         )[0][0]
 
         return (

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/mp_api/client/routes/materials/tasks.py

@@ -39,8 +39,8 @@ class TaskRester(BaseRester):
         """
         as_alpha = str(AlphaID(task_id, padlen=8)).split("-")[-1]
         predicate = (
-            f"WHERE run_type='{str(run_type)}' AND " if run_type else ""
-        ) + f"WHERE identifier='{as_alpha}'"
+            f"WHERE run_type='{str(run_type)}' AND " if run_type else "WHERE "
+        ) + f"identifier='{as_alpha}'"
 
         traj_lbl, _ = self._get_delta_table(
             "materialsproject-parsed",

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/mp_api/client/routes/materials/thermo.py

@@ -192,8 +192,6 @@ class ThermoRester(BaseRester):
         Arguments:
             chemsys (str): A chemical system (e.g. Li-Fe-O)
             thermo_type (ThermoType): The thermo type for the phase diagram.
-                Defaults to ThermoType.GGA_GGA_U.
-
 
         Returns:
             (PhaseDiagram): Pymatgen phase diagram object.

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/mp_api.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mp-api
-Version: 0.46.2rc5
+Version: 0.46.2rc7
 Summary: API Client for the Materials Project
 Author-email: The Materials Project <feedback@materialsproject.org>
 License-Expression: BSD-3-Clause-LBNL

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/requirements/requirements-ubuntu-latest_py3.11.txt

@@ -12,13 +12,13 @@ bibtexparser==1.4.4
     # via pymatgen-core
 blake3==1.0.8
     # via emmet-core
-boto3==1.43.10
+boto3==1.43.12
     # via mp-api (pyproject.toml)
-botocore==1.43.10
+botocore==1.43.12
     # via
     #   boto3
     #   s3transfer
-certifi==2026.4.22
+certifi==2026.5.20
     # via requests
 charset-normalizer==3.4.7
     # via requests
@@ -30,7 +30,7 @@ deltalake==1.6.0
     # via mp-api (pyproject.toml)
 deprecated==1.3.1
     # via deltalake
-emmet-core==0.87.0rc3
+emmet-core==0.87.0rc5
     # via mp-api (pyproject.toml)
 fonttools==4.63.0
     # via matplotlib
@@ -65,7 +65,7 @@ narwhals==2.21.2
     # via plotly
 networkx==3.6.1
     # via pymatgen-core
-numpy==2.4.5
+numpy==2.4.6
     # via
     #   contourpy
     #   matplotlib
@@ -113,7 +113,7 @@ pymatgen==2026.5.4
     #   emmet-core
     #   mp-api (pyproject.toml)
     #   pymatgen-io-validation
-pymatgen-core==2026.5.17
+pymatgen-core==2026.5.18
     # via pymatgen
 pymatgen-io-validation==0.1.2
     # via emmet-core

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/requirements/requirements-ubuntu-latest_py3.11_extras.txt

@@ -32,6 +32,7 @@ attrs==26.1.0
     # via
     #   cyclopts
     #   jsonschema
+    #   jsonschema-path
     #   referencing
 authlib==1.7.2
     # via fastmcp-slim
@@ -49,9 +50,9 @@ blinker==1.9.0
     # via flask
 boltons==25.0.0
     # via mp-api (pyproject.toml)
-boto3==1.43.10
+boto3==1.43.12
     # via mp-api (pyproject.toml)
-botocore==1.43.10
+botocore==1.43.12
     # via
     #   boto3
     #   s3transfer
@@ -65,7 +66,7 @@ cachetools==7.1.3
     #   py-key-value-aio
 caio==0.9.25
     # via aiofile
-certifi==2026.4.22
+certifi==2026.5.20
     # via
     #   httpcore
     #   httpx
@@ -94,7 +95,7 @@ custodian==2025.12.14
     # via mp-api (pyproject.toml)
 cycler==0.12.1
     # via matplotlib
-cyclopts==4.14.0
+cyclopts==4.14.1
     # via fastmcp-slim
 decorator==5.3.1
     # via ipython
@@ -115,7 +116,7 @@ docutils==0.22.4
     # via sphinx
 email-validator==2.3.0
     # via pydantic
-emmet-core[all]==0.87.0rc3
+emmet-core[all]==0.87.0rc5
     # via mp-api (pyproject.toml)
 exceptiongroup==1.3.1
     # via fastmcp-slim
@@ -174,10 +175,8 @@ imageio==2.37.3
     # via scikit-image
 imagesize==2.0.0
     # via sphinx
-importlib-metadata==8.7.1
-    # via
-    #   keyring
-    #   opentelemetry-api
+importlib-metadata==9.0.0
+    # via keyring
 importlib-resources==7.1.0
     # via swagger-spec-validator
 inflect==7.5.0
@@ -231,7 +230,7 @@ jsonschema[format-nongpl]==4.26.0
     #   bravado-core
     #   mcp
     #   swagger-spec-validator
-jsonschema-path==0.4.6
+jsonschema-path==0.5.0
     # via fastmcp-slim
 jsonschema-specifications==2025.9.1
     # via jsonschema
@@ -307,7 +306,7 @@ networkx==3.6.1
     #   scikit-image
 nodeenv==1.10.0
     # via pre-commit
-numpy==2.4.5
+numpy==2.4.6
     # via
     #   ase
     #   contourpy
@@ -332,7 +331,7 @@ numpy==2.4.5
     #   tifffile
 openapi-pydantic==0.5.1
     # via fastmcp-slim
-opentelemetry-api==1.41.1
+opentelemetry-api==1.42.0
     # via fastmcp-slim
 orjson==3.11.9
     # via
@@ -355,7 +354,7 @@ pandas==3.0.3
     #   seaborn
 parso==0.8.7
     # via jedi
-pathable==0.5.0
+pathable==0.6.0
     # via jsonschema-path
 pathspec==1.1.1
     # via mypy
@@ -363,7 +362,7 @@ pexpect==4.9.0
     # via ipython
 phonopy==4.0.1
     # via emmet-core
-phonors==0.1.1
+phonors==0.1.2
     # via phonopy
 pillow==12.2.0
     # via
@@ -460,12 +459,14 @@ pymatgen-analysis-defects==2026.3.20
     # via emmet-core
 pymatgen-analysis-diffusion==2025.11.15
     # via emmet-core
-pymatgen-core==2026.5.17
+pymatgen-core==2026.5.18
     # via pymatgen
 pymatgen-io-validation==0.1.2
     # via emmet-core
 pymongo==4.17.0
-    # via emmet-core
+    # via
+    #   emmet-core
+    #   mp-api (pyproject.toml)
 pyparsing==3.3.2
     # via
     #   bibtexparser
@@ -618,7 +619,7 @@ swagger-spec-validator==3.0.4
     # via
     #   bravado-core
     #   mp-api (pyproject.toml)
-symfc==1.7.0
+symfc==1.7.1
     # via phonopy
 sympy==1.14.0
     # via pymatgen-core

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/requirements/requirements-ubuntu-latest_py3.12.txt

@@ -12,13 +12,13 @@ bibtexparser==1.4.4
     # via pymatgen-core
 blake3==1.0.8
     # via emmet-core
-boto3==1.43.10
+boto3==1.43.12
     # via mp-api (pyproject.toml)
-botocore==1.43.10
+botocore==1.43.12
     # via
     #   boto3
     #   s3transfer
-certifi==2026.4.22
+certifi==2026.5.20
     # via requests
 charset-normalizer==3.4.7
     # via requests
@@ -30,7 +30,7 @@ deltalake==1.6.0
     # via mp-api (pyproject.toml)
 deprecated==1.3.1
     # via deltalake
-emmet-core==0.87.0rc2
+emmet-core==0.87.0rc5
     # via mp-api (pyproject.toml)
 fonttools==4.63.0
     # via matplotlib
@@ -65,7 +65,7 @@ narwhals==2.21.2
     # via plotly
 networkx==3.6.1
     # via pymatgen-core
-numpy==2.4.5
+numpy==2.4.6
     # via
     #   contourpy
     #   matplotlib
@@ -113,7 +113,7 @@ pymatgen==2026.5.4
     #   emmet-core
     #   mp-api (pyproject.toml)
     #   pymatgen-io-validation
-pymatgen-core==2026.5.17
+pymatgen-core==2026.5.18
     # via pymatgen
 pymatgen-io-validation==0.1.2
     # via emmet-core

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/requirements/requirements-ubuntu-latest_py3.12_extras.txt

@@ -32,6 +32,7 @@ attrs==26.1.0
     # via
     #   cyclopts
     #   jsonschema
+    #   jsonschema-path
     #   referencing
 authlib==1.7.2
     # via fastmcp-slim
@@ -47,9 +48,9 @@ blinker==1.9.0
     # via flask
 boltons==25.0.0
     # via mp-api (pyproject.toml)
-boto3==1.43.10
+boto3==1.43.12
     # via mp-api (pyproject.toml)
-botocore==1.43.10
+botocore==1.43.12
     # via
     #   boto3
     #   s3transfer
@@ -63,7 +64,7 @@ cachetools==7.1.3
     #   py-key-value-aio
 caio==0.9.25
     # via aiofile
-certifi==2026.4.22
+certifi==2026.5.20
     # via
     #   httpcore
     #   httpx
@@ -92,7 +93,7 @@ custodian==2025.12.14
     # via mp-api (pyproject.toml)
 cycler==0.12.1
     # via matplotlib
-cyclopts==4.14.0
+cyclopts==4.14.1
     # via fastmcp-slim
 decorator==5.3.1
     # via ipython
@@ -113,7 +114,7 @@ docutils==0.22.4
     # via sphinx
 email-validator==2.3.0
     # via pydantic
-emmet-core[all]==0.87.0rc3
+emmet-core[all]==0.87.0rc5
     # via mp-api (pyproject.toml)
 exceptiongroup==1.3.1
     # via fastmcp-slim
@@ -172,8 +173,6 @@ imageio==2.37.3
     # via scikit-image
 imagesize==2.0.0
     # via sphinx
-importlib-metadata==8.7.1
-    # via opentelemetry-api
 importlib-resources==7.1.0
     # via swagger-spec-validator
 inflect==7.5.0
@@ -227,7 +226,7 @@ jsonschema[format-nongpl]==4.26.0
     #   bravado-core
     #   mcp
     #   swagger-spec-validator
-jsonschema-path==0.4.6
+jsonschema-path==0.5.0
     # via fastmcp-slim
 jsonschema-specifications==2025.9.1
     # via jsonschema
@@ -303,7 +302,7 @@ networkx==3.6.1
     #   scikit-image
 nodeenv==1.10.0
     # via pre-commit
-numpy==2.4.5
+numpy==2.4.6
     # via
     #   ase
     #   contourpy
@@ -328,7 +327,7 @@ numpy==2.4.5
     #   tifffile
 openapi-pydantic==0.5.1
     # via fastmcp-slim
-opentelemetry-api==1.41.1
+opentelemetry-api==1.42.0
     # via fastmcp-slim
 orjson==3.11.9
     # via
@@ -351,7 +350,7 @@ pandas==3.0.3
     #   seaborn
 parso==0.8.7
     # via jedi
-pathable==0.5.0
+pathable==0.6.0
     # via jsonschema-path
 pathspec==1.1.1
     # via mypy
@@ -359,7 +358,7 @@ pexpect==4.9.0
     # via ipython
 phonopy==4.0.1
     # via emmet-core
-phonors==0.1.1
+phonors==0.1.2
     # via phonopy
 pillow==12.2.0
     # via
@@ -456,12 +455,14 @@ pymatgen-analysis-defects==2026.3.20
     # via emmet-core
 pymatgen-analysis-diffusion==2025.11.15
     # via emmet-core
-pymatgen-core==2026.5.17
+pymatgen-core==2026.5.18
     # via pymatgen
 pymatgen-io-validation==0.1.2
     # via emmet-core
 pymongo==4.17.0
-    # via emmet-core
+    # via
+    #   emmet-core
+    #   mp-api (pyproject.toml)
 pyparsing==3.3.2
     # via
     #   bibtexparser
@@ -614,7 +615,7 @@ swagger-spec-validator==3.0.4
     # via
     #   bravado-core
     #   mp-api (pyproject.toml)
-symfc==1.7.0
+symfc==1.7.1
     # via phonopy
 sympy==1.14.0
     # via pymatgen-core
@@ -698,5 +699,3 @@ werkzeug==3.1.8
     # via flask
 wrapt==2.1.2
     # via deprecated
-zipp==4.1.0
-    # via importlib-metadata

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/requirements/requirements-ubuntu-latest_py3.13.txt

@@ -12,13 +12,13 @@ bibtexparser==1.4.4
     # via pymatgen-core
 blake3==1.0.8
     # via emmet-core
-boto3==1.43.10
+boto3==1.43.12
     # via mp-api (pyproject.toml)
-botocore==1.43.10
+botocore==1.43.12
     # via
     #   boto3
     #   s3transfer
-certifi==2026.4.22
+certifi==2026.5.20
     # via requests
 charset-normalizer==3.4.7
     # via requests
@@ -30,7 +30,7 @@ deltalake==1.6.0
     # via mp-api (pyproject.toml)
 deprecated==1.3.1
     # via deltalake
-emmet-core==0.87.0rc2
+emmet-core==0.87.0rc5
     # via mp-api (pyproject.toml)
 fonttools==4.63.0
     # via matplotlib
@@ -65,7 +65,7 @@ narwhals==2.21.2
     # via plotly
 networkx==3.6.1
     # via pymatgen-core
-numpy==2.4.5
+numpy==2.4.6
     # via
     #   contourpy
     #   matplotlib
@@ -113,7 +113,7 @@ pymatgen==2026.5.4
     #   emmet-core
     #   mp-api (pyproject.toml)
     #   pymatgen-io-validation
-pymatgen-core==2026.5.17
+pymatgen-core==2026.5.18
     # via pymatgen
 pymatgen-io-validation==0.1.2
     # via emmet-core

{mp_api-0.46.2rc5 → mp_api-0.46.2rc7}/requirements/requirements-ubuntu-latest_py3.13_extras.txt

@@ -32,6 +32,7 @@ attrs==26.1.0
     # via
     #   cyclopts
     #   jsonschema
+    #   jsonschema-path
     #   referencing
 authlib==1.7.2
     # via fastmcp-slim
@@ -47,9 +48,9 @@ blinker==1.9.0
     # via flask
 boltons==25.0.0
     # via mp-api (pyproject.toml)
-boto3==1.43.10
+boto3==1.43.12
     # via mp-api (pyproject.toml)
-botocore==1.43.10
+botocore==1.43.12
     # via
     #   boto3
     #   s3transfer
@@ -63,7 +64,7 @@ cachetools==7.1.3
     #   py-key-value-aio
 caio==0.9.25
     # via aiofile
-certifi==2026.4.22
+certifi==2026.5.20
     # via
     #   httpcore
     #   httpx
@@ -92,7 +93,7 @@ custodian==2025.12.14
     # via mp-api (pyproject.toml)
 cycler==0.12.1
     # via matplotlib
-cyclopts==4.14.0
+cyclopts==4.14.1
     # via fastmcp-slim
 decorator==5.3.1
     # via ipython
@@ -113,7 +114,7 @@ docutils==0.22.4
     # via sphinx
 email-validator==2.3.0
     # via pydantic
-emmet-core[all]==0.87.0rc3
+emmet-core[all]==0.87.0rc5
     # via mp-api (pyproject.toml)
 exceptiongroup==1.3.1
     # via fastmcp-slim
@@ -172,8 +173,6 @@ imageio==2.37.3
     # via scikit-image
 imagesize==2.0.0
     # via sphinx
-importlib-metadata==8.7.1
-    # via opentelemetry-api
 importlib-resources==7.1.0
     # via swagger-spec-validator
 inflect==7.5.0
@@ -227,7 +226,7 @@ jsonschema[format-nongpl]==4.26.0
     #   bravado-core
     #   mcp
     #   swagger-spec-validator
-jsonschema-path==0.4.6
+jsonschema-path==0.5.0
     # via fastmcp-slim
 jsonschema-specifications==2025.9.1
     # via jsonschema
@@ -303,7 +302,7 @@ networkx==3.6.1
     #   scikit-image
 nodeenv==1.10.0
     # via pre-commit
-numpy==2.4.5
+numpy==2.4.6
     # via
     #   ase
     #   contourpy
@@ -328,7 +327,7 @@ numpy==2.4.5
     #   tifffile
 openapi-pydantic==0.5.1
     # via fastmcp-slim
-opentelemetry-api==1.41.1
+opentelemetry-api==1.42.0
     # via fastmcp-slim
 orjson==3.11.9
     # via
@@ -351,7 +350,7 @@ pandas==3.0.3
     #   seaborn
 parso==0.8.7
     # via jedi
-pathable==0.5.0
+pathable==0.6.0
     # via jsonschema-path
 pathspec==1.1.1
     # via mypy
@@ -359,7 +358,7 @@ pexpect==4.9.0
     # via ipython
 phonopy==4.0.1
     # via emmet-core
-phonors==0.1.1
+phonors==0.1.2
     # via phonopy
 pillow==12.2.0
     # via
@@ -456,12 +455,14 @@ pymatgen-analysis-defects==2026.3.20
     # via emmet-core
 pymatgen-analysis-diffusion==2025.11.15
     # via emmet-core
-pymatgen-core==2026.5.17
+pymatgen-core==2026.5.18
     # via pymatgen
 pymatgen-io-validation==0.1.2
     # via emmet-core
 pymongo==4.17.0
-    # via emmet-core
+    # via
+    #   emmet-core
+    #   mp-api (pyproject.toml)
 pyparsing==3.3.2
     # via
     #   bibtexparser
@@ -614,7 +615,7 @@ swagger-spec-validator==3.0.4
     # via
     #   bravado-core
     #   mp-api (pyproject.toml)
-symfc==1.7.0
+symfc==1.7.1
     # via phonopy
 sympy==1.14.0
     # via pymatgen-core
@@ -692,5 +693,3 @@ werkzeug==3.1.8
     # via flask
 wrapt==2.1.2
     # via deprecated
-zipp==4.1.0
-    # via importlib-metadata