Include validation of Maggma store in Pydantic settings (#1002)

src/quacc/settings.py

@@ -7,6 +7,8 @@
 from shutil import which
 from typing import List, Optional, Union
 
+from maggma.core import Store
+from monty.json import MontyDecoder
 from pydantic import BaseSettings, Field, root_validator, validator
 
 from quacc.calculators.presets import vasp as vasp_defaults
@@ -94,7 +96,7 @@ class QuaccSettings(BaseSettings):
     # ---------------------------
     # Data Store Settings
     # ---------------------------
-    PRIMARY_STORE: str = Field(
+    PRIMARY_STORE: Union[str, Store] = Field(
         None,
         description=(
             "String-based JSON representation of the primary Maggma data store "
@@ -268,6 +270,10 @@ def resolve_and_make_paths(cls, v):
     def expand_paths(cls, v):
         return v.expanduser()
 
+    @validator("PRIMARY_STORE")
+    def generate_store(cls, v):
+        return MontyDecoder().decode(v) if v else None
+
     class Config:
         """Pydantic config settings."""
 

src/quacc/wflow/db.py

@@ -6,8 +6,6 @@
 import warnings
 from typing import TYPE_CHECKING
 
-from monty.json import MontyDecoder
-
 if TYPE_CHECKING:
     from maggma.core import Store
 
@@ -66,16 +64,15 @@ def covalent_to_db(
             store.update(docs, key="dispatch_id")
 
 
-def results_to_db(store: Store | str, results: dict | list[dict]) -> None:
+def results_to_db(store: Store, results: dict | list[dict]) -> None:
     """
     Store the results of a quacc recipe in a user-specified Maggma Store. A UUID
     will be generated for each entry.
 
     Parameters
     ----------
     store
-        The Maggma Store object to store the results in or a str representation
-        of a Maggma Store (taken from `.to_json()`)
+        The Maggma Store object to store the results in
     results
         The output summary dictionary or list of dictionaries from a quacc
         recipe
@@ -84,11 +81,10 @@ def results_to_db(store: Store | str, results: dict | list[dict]) -> None:
     -------
     None
     """
-    if isinstance(store, str):
-        store = MontyDecoder().decode(store)
 
     if isinstance(results, dict):
         results = [results]
+
     for result in results:
         result["uuid"] = str(uuid.uuid4())
 

tests/settings/test_settings.py

@@ -42,8 +42,7 @@ def test_file(monkeypatch, tmpdir):
 
 def test_store(tmpdir):
     tmpdir.chdir()
-    store = MemoryStore()
-    SETTINGS.PRIMARY_STORE = store.to_json()
+    SETTINGS.PRIMARY_STORE = MemoryStore()
     atoms = bulk("Cu")
     static_job(atoms)