move thermo type defaults to settings -> make get_phase_diagram_from_chemsys thermo_type arg consistent with other defaults

Author: tsmathis

mp_api/client/core/settings.py

@@ -2,12 +2,16 @@
 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/client/mprester.py

@@ -32,7 +32,11 @@
     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 @@
     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/client/routes/materials/thermo.py

@@ -13,6 +13,7 @@
 
 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 @@ def search(
         )
 
     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.