mp-api 0.46.2rc7__tar.gz → 0.46.2rc9__tar.gz

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mp-api
-Version: 0.46.2rc7
+Version: 0.46.2rc9
 Summary: API Client for the Materials Project
 Author-email: The Materials Project <feedback@materialsproject.org>
 License-Expression: BSD-3-Clause-LBNL

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/mp_api/client/core/settings.py

@@ -2,12 +2,16 @@ import os
 from pathlib import Path
 
 from emmet.core.settings import EmmetSettings
+from emmet.core.types.enums import ThermoType
 from pydantic import Field, field_validator
 from pydantic_settings import BaseSettings, SettingsConfigDict
 from pymatgen.core import _load_pmg_settings
 
 from mp_api.client import __file__ as root_dir
 
+DEFAULT_THERMOTYPE = ThermoType("GGA_GGA+U_R2SCAN")
+DEFAULT_THERMOTYPE_CRITERIA = {"thermo_types": [DEFAULT_THERMOTYPE.value]}
+
 PMG_SETTINGS = _load_pmg_settings()
 _NUM_PARALLEL_REQUESTS = min(PMG_SETTINGS.get("MPRESTER_NUM_PARALLEL_REQUESTS", 4), 4)
 _MAX_RETRIES = min(PMG_SETTINGS.get("MPRESTER_MAX_RETRIES", 3), 3)

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/mp_api/client/mprester.py

@@ -32,7 +32,11 @@ from mp_api.client.core.exceptions import (
     MPRestWarning,
     _emit_status_warning,
 )
-from mp_api.client.core.settings import MAPI_CLIENT_SETTINGS
+from mp_api.client.core.settings import (
+    DEFAULT_THERMOTYPE,
+    DEFAULT_THERMOTYPE_CRITERIA,
+    MAPI_CLIENT_SETTINGS,
+)
 from mp_api.client.core.utils import LazyImport, load_json, validate_ids
 from mp_api.client.routes import GENERIC_RESTERS
 from mp_api.client.routes.materials import MATERIALS_RESTERS
@@ -58,8 +62,6 @@ if TYPE_CHECKING:
     from mp_api.client.core.client import QueryBuilderWithCache
     from mp_api.client.core.schemas import _DictLikeAccess
 
-DEFAULT_THERMOTYPE = ThermoType("GGA_GGA+U_R2SCAN")
-DEFAULT_THERMOTYPE_CRITERIA = {"thermo_types": [DEFAULT_THERMOTYPE.value]}
 
 RESTER_LAYOUT = {
     "molecules/core": LazyImport(

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/mp_api/client/routes/materials/electronic_structure.py

@@ -264,6 +264,7 @@ class BandStructureRester(BaseESPropertyRester):
         task_id: str,
         run_type: str | RunType | None = None,
         path_type: str | BSPathType | None = None,
+        load_projections: bool = False,
     ) -> BandStructure:
         """Get the band structure pymatgen object associated with a given task ID.
 
@@ -273,6 +274,9 @@ class BandStructureRester(BaseESPropertyRester):
                 will speed up query due to delta table partitioning.
             path_type (str, BSPathType, or None) : Optional path type to
                 speed up query
+            load_projections (bool) : Optionally load atom- and spin-projected
+                bandstructure, if available.
+
         Returns:
             bandstructure (BandStructure): BandStructure or BandStructureSymmLine object
         """
@@ -296,6 +300,20 @@ class BandStructureRester(BaseESPropertyRester):
 
         table = self._query_delta_single(query)
         if len(deser := table.to_pylist(maps_as_pydicts="strict")) > 0:
+            if load_projections:
+                proj_bs_label, _ = self._get_delta_table(
+                    "materialsproject-parsed",
+                    "core/electronic-structure/projected-bandstructures/",
+                    label="bandstructure_projections",
+                )
+                proj_table = self._query_delta_single(
+                    query.replace(bs_lbl, proj_bs_label)
+                )
+                if (
+                    len(deser_proj := proj_table.to_pylist(maps_as_pydicts="strict"))
+                    > 0
+                ):
+                    deser[0]["projections"] = deser_proj[0]
             emmet_bs = ElectronicBS(**deser[0])
             return emmet_bs.to_pmg(
                 pmg_cls=BandStructureSymmLine if emmet_bs.labels_dict else BandStructure
@@ -308,19 +326,25 @@ class BandStructureRester(BaseESPropertyRester):
     def get_bandstructure_from_material_id(
         self,
         material_id: str,
-        path_type: BSPathType = BSPathType.setyawan_curtarolo,
+        path_type: str | BSPathType = BSPathType.setyawan_curtarolo,
         line_mode=True,
+        load_projections: bool = False,
     ):
         """Get the band structure pymatgen object associated with a Materials Project ID.
 
         Arguments:
             material_id (str): Materials Project ID for a material
-            path_type (BSPathType): k-point path selection convention
+            path_type (BSPathType or its value as a str): k-point path selection convention
             line_mode (bool): Whether to return data for a line-mode calculation
+            load_projections (bool) : Optionally load atom- and spin-projected
+                bandstructure, if available.
 
         Returns:
             bandstructure (Union[BandStructure, BandStructureSymmLine]): BandStructure or BandStructureSymmLine object
         """
+        pt: BSPathType = (
+            BSPathType(path_type) if isinstance(path_type, str) else path_type
+        )
         if line_mode:
             bs_doc = self.es_rester.search(
                 material_ids=material_id, fields=["bandstructure"]
@@ -332,18 +356,18 @@ class BandStructureRester(BaseESPropertyRester):
 
             if (_bs_data := bs_doc[0]["bandstructure"]) is None:
                 raise MPRestError(
-                    f"No {path_type.value} band structure data found for {material_id}"
+                    f"No {pt.value} band structure data found for {material_id}"
                 )
 
             bs_data = (
                 _bs_data.model_dump() if self.use_document_model else _bs_data  # type: ignore
             )
 
-            if bs_data.get(path_type.value, None) is None:
+            if bs_data.get(pt.value, None) is None:
                 raise MPRestError(
-                    f"No {path_type.value} band structure data found for {material_id}"
+                    f"No {pt.value} band structure data found for {material_id}"
                 )
-            bs_task_id = bs_data[path_type.value]["task_id"]
+            bs_task_id = bs_data[pt.value]["task_id"]
 
         else:
             if not (
@@ -370,7 +394,8 @@ class BandStructureRester(BaseESPropertyRester):
 
         bs_obj = self.get_bandstructure_from_task_id(
             bs_task_id,
-            path_type=path_type if line_mode else BSPathType.unknown,
+            path_type=pt if line_mode else BSPathType.unknown,
+            load_projections=load_projections,
         )
 
         if bs_obj:
@@ -495,7 +520,10 @@ class DosRester(BaseESPropertyRester):
         )
 
     def get_dos_from_task_id(
-        self, task_id: str, run_type: str | RunType | None = None
+        self,
+        task_id: str,
+        run_type: str | RunType | None = None,
+        load_projections: bool = False,
     ) -> Dos:
         """Get the density of states pymatgen object associated with a given calculation ID.
 
@@ -503,6 +531,8 @@ class DosRester(BaseESPropertyRester):
             task_id (str): Task ID for the density of states calculation
             run_type (str, RunType, or None): Optional run type to query by.
                 Will speed up query due to delta table partitioning.
+            load_projections (bool) : Optionally load atom- and spin-projected
+                DOS, if available.
 
         Returns:
             pymatgen Dos
@@ -525,16 +555,34 @@ class DosRester(BaseESPropertyRester):
 
         table = self._query_delta_single(query)
         if len(deser := table.to_pylist(maps_as_pydicts="strict")) > 0:
+            if load_projections:
+                proj_dos_label, _ = self._get_delta_table(
+                    "materialsproject-parsed",
+                    "core/electronic-structure/projected-dos/",
+                    label="dos_projections",
+                )
+                proj_table = self._query_delta_single(
+                    query.replace(dos_lbl, proj_dos_label)
+                )
+                if (
+                    len(deser_proj := proj_table.to_pylist(maps_as_pydicts="strict"))
+                    > 0
+                ):
+                    deser[0]["projected_densities"] = deser_proj[0]
             return ElectronicDos(**deser[0]).to_pmg()
         raise MPRestError(
             f"No DOS data found for {task_id=}" + (f"run_type={rt}" if run_type else "")
         )
 
-    def get_dos_from_material_id(self, material_id: str) -> Dos:
+    def get_dos_from_material_id(
+        self, material_id: str, load_projections: bool = False
+    ) -> Dos:
         """Get the complete density of states pymatgen object associated with a Materials Project ID.
 
         Arguments:
             material_id (str): Materials Project ID for a material
+            load_projections (bool) : Optionally load atom- and spin-projected
+                DOS, if available.
 
         Returns:
             pymatgen Dos
@@ -552,4 +600,4 @@ class DosRester(BaseESPropertyRester):
         dos_task_id = (dos_data.model_dump() if self.use_document_model else dos_data)[
             "task_id"
         ]
-        return self.get_dos_from_task_id(dos_task_id)
+        return self.get_dos_from_task_id(dos_task_id, load_projections=load_projections)

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/mp_api/client/routes/materials/thermo.py

@@ -13,6 +13,7 @@ from pymatgen.core import Element
 
 from mp_api.client.core import BaseRester
 from mp_api.client.core.exceptions import MPRestError
+from mp_api.client.core.settings import DEFAULT_THERMOTYPE
 from mp_api.client.core.utils import validate_ids
 
 if TYPE_CHECKING:
@@ -185,13 +186,14 @@ class ThermoRester(BaseRester):
         )
 
     def get_phase_diagram_from_chemsys(
-        self, chemsys: str, thermo_type: ThermoType | str
+        self, chemsys: str, thermo_type: ThermoType | str = DEFAULT_THERMOTYPE
     ) -> PhaseDiagram:
         """Get a pre-computed phase diagram for a given chemsys.
 
         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_R2SCAN.
 
         Returns:
             (PhaseDiagram): Pymatgen phase diagram object.

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/mp_api.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mp-api
-Version: 0.46.2rc7
+Version: 0.46.2rc9
 Summary: API Client for the Materials Project
 Author-email: The Materials Project <feedback@materialsproject.org>
 License-Expression: BSD-3-Clause-LBNL

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/requirements/requirements-ubuntu-latest_py3.11.txt

@@ -30,7 +30,7 @@ deltalake==1.6.0
     # via mp-api (pyproject.toml)
 deprecated==1.3.1
     # via deltalake
-emmet-core==0.87.0rc5
+emmet-core==0.87.0rc6
     # via mp-api (pyproject.toml)
 fonttools==4.63.0
     # via matplotlib

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/requirements/requirements-ubuntu-latest_py3.11_extras.txt

@@ -116,7 +116,7 @@ docutils==0.22.4
     # via sphinx
 email-validator==2.3.0
     # via pydantic
-emmet-core[all]==0.87.0rc5
+emmet-core[all]==0.87.0rc6
     # via mp-api (pyproject.toml)
 exceptiongroup==1.3.1
     # via fastmcp-slim

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/requirements/requirements-ubuntu-latest_py3.12.txt

@@ -30,7 +30,7 @@ deltalake==1.6.0
     # via mp-api (pyproject.toml)
 deprecated==1.3.1
     # via deltalake
-emmet-core==0.87.0rc5
+emmet-core==0.87.0rc6
     # via mp-api (pyproject.toml)
 fonttools==4.63.0
     # via matplotlib

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/requirements/requirements-ubuntu-latest_py3.12_extras.txt

@@ -114,7 +114,7 @@ docutils==0.22.4
     # via sphinx
 email-validator==2.3.0
     # via pydantic
-emmet-core[all]==0.87.0rc5
+emmet-core[all]==0.87.0rc6
     # via mp-api (pyproject.toml)
 exceptiongroup==1.3.1
     # via fastmcp-slim

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/requirements/requirements-ubuntu-latest_py3.13.txt

@@ -30,7 +30,7 @@ deltalake==1.6.0
     # via mp-api (pyproject.toml)
 deprecated==1.3.1
     # via deltalake
-emmet-core==0.87.0rc5
+emmet-core==0.87.0rc6
     # via mp-api (pyproject.toml)
 fonttools==4.63.0
     # via matplotlib

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/requirements/requirements-ubuntu-latest_py3.13_extras.txt

@@ -114,7 +114,7 @@ docutils==0.22.4
     # via sphinx
 email-validator==2.3.0
     # via pydantic
-emmet-core[all]==0.87.0rc5
+emmet-core[all]==0.87.0rc6
     # via mp-api (pyproject.toml)
 exceptiongroup==1.3.1
     # via fastmcp-slim

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/requirements/requirements-ubuntu-latest_py3.14.txt

@@ -30,7 +30,7 @@ deltalake==1.6.0
     # via mp-api (pyproject.toml)
 deprecated==1.3.1
     # via deltalake
-emmet-core==0.87.0rc5
+emmet-core==0.87.0rc6
     # via mp-api (pyproject.toml)
 fonttools==4.63.0
     # via matplotlib

{mp_api-0.46.2rc7 → mp_api-0.46.2rc9}/requirements/requirements-ubuntu-latest_py3.14_extras.txt

@@ -114,7 +114,7 @@ docutils==0.22.4
     # via sphinx
 email-validator==2.3.0
     # via pydantic
-emmet-core[all]==0.87.0rc5
+emmet-core[all]==0.87.0rc6
     # via mp-api (pyproject.toml)
 exceptiongroup==1.3.1
     # via fastmcp-slim