Merge branch 'main' of https://github.com/materialsproject/api

Author: Jason

mp_api/client/core/client.py

@@ -803,9 +803,14 @@ def new_getattr(self, attr) -> str:
                     f"{self.__class__.__name__!r} object has no attribute {attr!r}"
                 )
 
+        def new_dict(self, *args, **kwargs):
+            d = super(data_model, self).dict(*args, **kwargs)
+            return jsanitize(d)
+
         data_model.__repr__ = new_repr
         data_model.__str__ = new_str
         data_model.__getattr__ = new_getattr
+        data_model.dict = new_dict
 
         return data_model, set_fields, unset_fields
 

mp_api/client/core/utils.py

@@ -19,7 +19,7 @@ def validate_ids(id_list: List[str]):
     Returns:
         id_list: Returns original ID list if everything is formatted correctly.
     """
-    pattern = "(mp|mvc|mol)-.*"
+    pattern = "(mp|mvc|mol|mpcule)-.*"
 
     for entry in id_list:
         if re.match(pattern, entry) is None:
@@ -43,9 +43,7 @@ def api_sanitize(
         fields_to_leave: list of strings for model fields as "model__name__.field"
     """
     models = [
-        model
-        for model in get_flat_models_from_model(pydantic_model)
-        if issubclass(model, BaseModel)
+        model for model in get_flat_models_from_model(pydantic_model) if issubclass(model, BaseModel)
     ]  # type: List[Type[BaseModel]]
 
     fields_to_leave = fields_to_leave or []
@@ -94,9 +92,7 @@ def validate_monty(cls, v):
                 errors.append("@class")
 
             if len(errors) > 0:
-                raise ValueError(
-                    "Missing Monty seriailzation fields in dictionary: {errors}"
-                )
+                raise ValueError("Missing Monty seriailzation fields in dictionary: {errors}")
 
             return v
         else:

tests/molecules/test_summary.py

@@ -6,37 +6,26 @@
 
 from mp_api.client.routes.molecules.summary import MoleculesSummaryRester
 
-excluded_params = [
-    "sort_fields",
-    "chunk_size",
-    "num_chunks",
-    "all_fields",
-    "fields",
-    "has_solvent",
-    "exclude_elements",
-    # Below: currently timing out
-    "nelements",
-    "has_props",
-]
+excluded_params = ["sort_fields", "chunk_size", "num_chunks", "all_fields", "fields", "exclude_elements"]
 
 alt_name = {"formula": "formula_alphabetical", "molecule_ids": "molecule_id"}
 
 custom_field_tests = {
-    "molecule_ids": ["9f153b9f3caa3124fb404b42e4cf82c8-C2H4-0-1"],
+    "molecule_ids": ["351ef090ebd90b661a4e1205756f6957-C1Mg1N2O1S1-m2-1"],
     "formula": "C2 H4",
     "chemsys": "C-H",
-    "elements": ["C", "H"],
+    "elements": ["P"],
     "has_solvent": "DIELECTRIC=18,500;N=1,415;ALPHA=0,000;BETA=0,735;GAMMA=20,200;PHI=0,000;PSI=0,000",
     "has_level_of_theory": "wB97X-V/def2-TZVPPD/SMD",
     "has_lot_solvent": "wB97X-V/def2-TZVPPD/SMD(SOLVENT=THF)",
     "nelements": 2,
+    "charge": 1,
+    "spin_multiplicity": 1,
     "has_props": [HasProps.orbitals],
 }  # type: dict
 
 
-@pytest.mark.skipif(
-    os.environ.get("MP_API_KEY", None) is None, reason="No API key found."
-)
+@pytest.mark.skipif(os.environ.get("MP_API_KEY", None) is None, reason="No API key found.")
 def test_client():
     search_method = MoleculesSummaryRester().search
 
@@ -49,6 +38,7 @@ def test_client():
         if param not in excluded_params:
             param_type = entry[1].__args__[0]
             q = None
+
             print(param)
 
             if param in custom_field_tests: