Initial MPcules Summary RESTer

mp_api/client/core/client.py

@@ -201,7 +201,6 @@ def _post_resource(
             response = self.session.post(url, json=payload, verify=True, params=params)
 
             if response.status_code == 200:
-
                 if self.monty_decode:
                     data = json.loads(response.text, cls=MontyDecoder)
                 else:
@@ -234,7 +233,6 @@ def _post_resource(
                 )
 
         except RequestException as ex:
-
             raise MPRestError(str(ex))
 
     def _query_resource(
@@ -307,7 +305,6 @@ def _query_resource(
             return data
 
         except RequestException as ex:
-
             raise MPRestError(str(ex))
 
     def _submit_requests(
@@ -345,7 +342,6 @@ def _submit_requests(
         # trying to evenly divide num_chunks by the total number of new
         # criteria dicts.
         if parallel_param is not None:
-
             # Determine slice size accounting for character maximum in HTTP URL
             # First get URl length without parallel param
             url_string = ""
@@ -372,7 +368,6 @@ def _submit_requests(
             ]
 
             if len(parallel_param_str_chunks) > 0:
-
                 params_min_chunk = min(parallel_param_str_chunks, key=lambda x: len(x.split("%2C")))
 
                 num_params_min_chunk = len(params_min_chunk.split("%2C"))
@@ -431,7 +426,6 @@ def _submit_requests(
         initial_data_tuples = self._multi_thread(use_document_model, initial_params_list)
 
         for data, subtotal, crit_ind in initial_data_tuples:
-
             subtotals.append(subtotal)
             sub_diff = subtotal - new_limits[crit_ind]
             remaining_docs_avail[crit_ind] = sub_diff
@@ -475,7 +469,6 @@ def _submit_requests(
 
             # Obtain missing initial data after rebalancing
             if len(rebalance_params) > 0:
-
                 rebalance_data_tuples = self._multi_thread(use_document_model, rebalance_params)
 
                 for data, _, _ in rebalance_data_tuples:
@@ -611,12 +604,10 @@ def _multi_thread(
         params_ind = 0
 
         with ThreadPoolExecutor(max_workers=MAPIClientSettings().NUM_PARALLEL_REQUESTS) as executor:
-
             # Get list of initial futures defined by max number of parallel requests
             futures = set()
 
             for params in itertools.islice(params_gen, MAPIClientSettings().NUM_PARALLEL_REQUESTS):
-
                 future = executor.submit(
                     self._submit_request_and_process,
                     use_document_model=use_document_model,
@@ -632,7 +623,6 @@ def _multi_thread(
                 finished, futures = wait(futures, return_when=FIRST_COMPLETED)
 
                 for future in finished:
-
                     data, subtotal = future.result()
 
                     if progress_bar is not None:
@@ -641,7 +631,6 @@ def _multi_thread(
 
                 # Populate more futures to replace finished
                 for params in itertools.islice(params_gen, len(finished)):
-
                     new_future = executor.submit(
                         self._submit_request_and_process,
                         use_document_model=use_document_model,
@@ -677,12 +666,17 @@ def _submit_request_and_process(
             Tuple with data and total number of docs in matching the query in the database.
         """
         try:
-            response = self.session.get(url=url, verify=verify, params=params, timeout=timeout, headers=self.headers)
+            response = self.session.get(
+                url=url,
+                verify=verify,
+                params=params,
+                timeout=timeout,
+                headers=self.headers,
+            )
         except requests.exceptions.ConnectTimeout:
             raise MPRestError(f"REST query timed out on URL {url}. Try again with a smaller request.")
 
         if response.status_code == 200:
-
             if self.monty_decode:
                 data = json.loads(response.text, cls=MontyDecoder)
             else:
@@ -691,7 +685,6 @@ def _submit_request_and_process(
             # other sub-urls may use different document models
             # the client does not handle this in a particularly smart way currently
             if self.document_model and use_document_model:
-
                 raw_doc_list = [self.document_model.parse_obj(d) for d in data["data"]]  # type: ignore
 
                 if len(raw_doc_list) > 0:
@@ -727,7 +720,6 @@ def _submit_request_and_process(
             )
 
     def _generate_returned_model(self, doc):
-
         set_fields = [field for field, _ in doc if field in doc.dict(exclude_unset=True)]
         unset_fields = [field for field in doc.__fields__ if field not in set_fields]
 
@@ -840,7 +832,6 @@ def get_data_by_id(
         try:
             results = self._query_resource_data(criteria=criteria, fields=fields, suburl=document_id)  # type: ignore
         except MPRestError:
-
             if self.primary_key == "material_id":
                 # see if the material_id has changed, perhaps a task_id was supplied
                 # this should likely be re-thought
@@ -857,7 +848,6 @@ def get_data_by_id(
                     docs = mpr.search(task_ids=[document_id], fields=["material_id"])
 
                 if len(docs) > 0:
-
                     new_document_id = docs[0].get("material_id", None)
 
                     if new_document_id is not None:

mp_api/client/core/settings.py

@@ -59,9 +59,7 @@ class MAPIClientSettings(BaseSettings):
         description="Number of parallel requests to send.",
     )
 
-    MAX_RETRIES: int = Field(
-        _MAX_RETRIES, description="Maximum number of retries for requests."
-    )
+    MAX_RETRIES: int = Field(_MAX_RETRIES, description="Maximum number of retries for requests.")
 
     BACKOFF_FACTOR: float = Field(
         0.1,

mp_api/client/core/utils.py

@@ -45,9 +45,7 @@ def api_sanitize(
     """
 
     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 []
@@ -100,9 +98,7 @@ 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:

mp_api/client/mprester.py

@@ -75,6 +75,7 @@ class MPRester:
     bonds: BondsRester
     alloys: AlloysRester
     absorption: AbsorptionRester
+    mpcules_summary: MPculesSummaryRester
     _user_settings: UserSettingsRester
     _general_store: GeneralStoreRester
 
@@ -133,7 +134,9 @@ def __init__(
         self.endpoint = endpoint
         self.headers = headers or {}
         self.session = session or BaseRester._create_session(
-            api_key=self.api_key, include_user_agent=include_user_agent, headers=self.headers
+            api_key=self.api_key,
+            include_user_agent=include_user_agent,
+            headers=self.headers,
         )
         self.use_document_model = use_document_model
         self.monty_decode = monty_decode
@@ -162,7 +165,6 @@ def __init__(
             self.endpoint += "/"
 
         for cls in BaseRester.__subclasses__():
-
             rester = cls(
                 api_key=api_key,
                 endpoint=endpoint,
@@ -506,7 +508,6 @@ def get_entries(
         try:
             input_params = {"material_ids": validate_ids(chemsys_formula_mpids)}
         except ValueError:
-
             if any("-" in entry for entry in chemsys_formula_mpids):
                 input_params = {"chemsys": chemsys_formula_mpids}
             else:
@@ -548,7 +549,6 @@ def get_entries(
                         )
 
                 if conventional_unit_cell:
-
                     entry_struct = Structure.from_dict(entry_dict["structure"])
                     s = SpacegroupAnalyzer(entry_struct).get_conventional_standard_structure()
                     site_ratio = len(s) / len(entry_struct)
@@ -604,7 +604,6 @@ def get_pourbaix_entries(
             MaterialsProjectAqueousCompatibility,
             MaterialsProjectCompatibility,
         )
-        from pymatgen.entries.computed_entries import ComputedEntry
 
         if solid_compat == "MaterialsProjectCompatibility":
             solid_compat = MaterialsProjectCompatibility()
@@ -711,7 +710,9 @@ def get_ion_reference_data(self) -> List[Dict]:
                 compounds and aqueous species, Wiley, New York (1978)'}}
         """
         return self.contribs.query_contributions(
-            query={"project": "ion_ref_data"}, fields=["identifier", "formula", "data"], paginate=True
+            query={"project": "ion_ref_data"},
+            fields=["identifier", "formula", "data"],
+            paginate=True,
         ).get("data")
 
     def get_ion_reference_data_for_chemsys(self, chemsys: Union[str, List]) -> List[Dict]:
@@ -1122,9 +1123,9 @@ def get_download_info(self, material_ids, calc_types=None, file_patterns=None):
 
         meta = {}
         for doc in self.materials.search(
-            task_ids=material_ids, fields=["calc_types", "deprecated_tasks", "material_id"]
+            task_ids=material_ids,
+            fields=["calc_types", "deprecated_tasks", "material_id"],
         ):
-
             for task_id, calc_type in doc.calc_types.items():
                 if calc_types and calc_type not in calc_types:
                     continue

mp_api/client/routes/__init__.py

@@ -31,6 +31,7 @@
 from .bonds import BondsRester
 from .robocrys import RobocrysRester
 from .absorption import AbsorptionRester
+from mp_api.client.routes.mpcules.summary import MPculesSummaryRester
 
 try:
     from .alloys import AlloysRester

mp_api/client/routes/_general_store.py

@@ -5,7 +5,6 @@
 
 
 class GeneralStoreRester(BaseRester[GeneralStoreDoc]):  # pragma: no cover
-
     suffix = "_general_store"
     document_model = GeneralStoreDoc  # type: ignore
     primary_key = "submission_id"
@@ -24,9 +23,7 @@ def add_item(self, kind: str, markdown: str, meta: Dict):  # pragma: no cover
         Raises:
             MPRestError
         """
-        return self._post_resource(
-            body=meta, params={"kind": kind, "markdown": markdown}
-        ).get("data")
+        return self._post_resource(body=meta, params={"kind": kind, "markdown": markdown}).get("data")
 
     def get_items(self, kind):  # pragma: no cover
         """

mp_api/client/routes/_user_settings.py

@@ -3,7 +3,6 @@
 
 
 class UserSettingsRester(BaseRester[UserSettingsDoc]):  # pragma: no cover
-
     suffix = "_user_settings"
     document_model = UserSettingsDoc  # type: ignore
     primary_key = "consumer_id"
@@ -21,9 +20,7 @@ def set_user_settings(self, consumer_id, settings):  # pragma: no cover
         Raises:
             MPRestError
         """
-        return self._post_resource(
-            body=settings, params={"consumer_id": consumer_id}
-        ).get("data")
+        return self._post_resource(body=settings, params={"consumer_id": consumer_id}).get("data")
 
     def get_user_settings(self, consumer_id):  # pragma: no cover
         """

mp_api/client/routes/alloys.py

@@ -7,7 +7,6 @@
 
 
 class AlloysRester(BaseRester[AlloyPairDoc]):
-
     suffix = "alloys"
     document_model = AlloyPairDoc  # type: ignore
     primary_key = "pair_id"

mp_api/client/routes/bonds.py

@@ -9,7 +9,6 @@
 
 
 class BondsRester(BaseRester[BondingDoc]):
-
     suffix = "bonds"
     document_model = BondingDoc  # type: ignore
     primary_key = "material_id"
@@ -102,25 +101,13 @@ def search(
             query_params.update({"coordination_envs": ",".join(coordination_envs)})
 
         if coordination_envs_anonymous is not None:
-            query_params.update(
-                {"coordination_envs_anonymous": ",".join(coordination_envs_anonymous)}
-            )
+            query_params.update({"coordination_envs_anonymous": ",".join(coordination_envs_anonymous)})
 
         if sort_fields:
-            query_params.update(
-                {"_sort_fields": ",".join([s.strip() for s in sort_fields])}
-            )
+            query_params.update({"_sort_fields": ",".join([s.strip() for s in sort_fields])})
 
-        query_params = {
-            entry: query_params[entry]
-            for entry in query_params
-            if query_params[entry] is not None
-        }
+        query_params = {entry: query_params[entry] for entry in query_params if query_params[entry] is not None}
 
         return super()._search(
-            num_chunks=num_chunks,
-            chunk_size=chunk_size,
-            all_fields=all_fields,
-            fields=fields,
-            **query_params
+            num_chunks=num_chunks, chunk_size=chunk_size, all_fields=all_fields, fields=fields, **query_params
         )

mp_api/client/routes/charge_density.py

@@ -16,7 +16,6 @@
 
 
 class ChargeDensityRester(BaseRester[ChgcarDataDoc]):
-
     suffix = "charge_density"
     primary_key = "fs_id"
     document_model = ChgcarDataDoc  # type: ignore
@@ -50,7 +49,11 @@ def download_for_task_ids(
         return num_downloads
 
     def search(  # type: ignore
-        self, task_ids: Optional[List[str]] = None, num_chunks: Optional[int] = 1, chunk_size: int = 10, **kwargs
+        self,
+        task_ids: Optional[List[str]] = None,
+        num_chunks: Optional[int] = 1,
+        chunk_size: int = 10,
+        **kwargs,
     ) -> Union[List[ChgcarDataDoc], List[Dict]]:  # type: ignore
         """
         A search method to find what charge densities are available via this API.
@@ -80,13 +83,11 @@ def get_charge_density_from_file_id(self, fs_id: str):
         url_doc = self.get_data_by_id(fs_id)
 
         if url_doc:
-
             # The check below is performed to see if the client is being
             # used by our internal AWS deployment. If it is, we pull charge
             # density data from a private S3 bucket. Else, we pull data
             # from public MinIO buckets.
             if environ.get("AWS_EXECUTION_ENV", None) == "AWS_ECS_FARGATE":
-
                 if self.boto_resource is None:
                     self.boto_resource = self._get_s3_resource(use_minio=False, unsigned=False)
 
@@ -118,7 +119,6 @@ def get_charge_density_from_file_id(self, fs_id: str):
             return None
 
     def _extract_s3_url_info(self, url_doc, use_minio: bool = True):
-
         if use_minio:
             url_list = url_doc.url.split("/")
             bucket = url_list[3]
@@ -131,7 +131,6 @@ def _extract_s3_url_info(self, url_doc, use_minio: bool = True):
         return (bucket, obj_prefix)
 
     def _get_s3_resource(self, use_minio: bool = True, unsigned: bool = True):
-
         resource = boto3.resource(
             "s3",
             endpoint_url="https://minio.materialsproject.org" if use_minio else None,