precommit

Author: esoteric-ephemera

mp_api/client/core/client.py

@@ -92,11 +92,11 @@ def __init__(
         session: requests.Session | None = None,
         s3_client: Any | None = None,
         debug: bool = False,
-        monty_decode: bool = True,
         use_document_model: bool = True,
         timeout: int = 20,
         headers: dict | None = None,
         mute_progress_bars: bool = SETTINGS.MUTE_PROGRESS_BARS,
+        **kwargs,
     ):
         """Initialize the REST API helper class.
 
@@ -121,13 +121,13 @@ def __init__(
                 advanced usage only.
             s3_client: boto3 S3 client object with which to connect to the object stores.ct to the object stores.ct to the object stores.
             debug: if True, print the URL for every request
-            monty_decode: Decode the data using monty into python objects
             use_document_model: If False, skip the creating the document model and return data
                 as a dictionary. This can be simpler to work with but bypasses data validation
                 and will not give auto-complete for available fields.
             timeout: Time in seconds to wait until a request timeout error is thrown
             headers: Custom headers for localhost connections.
             mute_progress_bars: Whether to disable progress bars.
+            **kwargs: access to legacy kwargs that may be in the process of being deprecated
         """
         # TODO: think about how to migrate from PMG_MAPI_KEY
         self.api_key = api_key or os.getenv("MP_API_KEY")
@@ -136,7 +136,6 @@ def __init__(
         )
         self.debug = debug
         self.include_user_agent = include_user_agent
-        self.monty_decode = monty_decode
         self.use_document_model = use_document_model
         self.timeout = timeout
         self.headers = headers or {}
@@ -151,6 +150,12 @@ def __init__(
         self._session = session
         self._s3_client = s3_client
 
+        if "monty_decode" in kwargs:
+            warnings.warn(
+                "Ignoring `monty_decode`, as it is no longer a supported option in `mp_api`."
+                "The client by default returns results consistent with `monty_decode=True`."
+            )
+
     @property
     def session(self) -> requests.Session:
         if not self._session:
@@ -265,7 +270,7 @@ def _post_resource(
             response = self.session.post(url, json=payload, verify=True, params=params)
 
             if response.status_code == 200:
-                data = load_json(response.text, deser=self.monty_decode)
+                data = load_json(response.text)
                 if self.document_model and use_document_model:
                     if isinstance(data["data"], dict):
                         data["data"] = self.document_model.model_validate(data["data"])  # type: ignore
@@ -333,7 +338,7 @@ def _patch_resource(
             response = self.session.patch(url, json=payload, verify=True, params=params)
 
             if response.status_code == 200:
-                data = load_json(response.text, deser=self.monty_decode)
+                data = load_json(response.text)
                 if self.document_model and use_document_model:
                     if isinstance(data["data"], dict):
                         data["data"] = self.document_model.model_validate(data["data"])  # type: ignore
@@ -384,10 +389,7 @@ def _query_open_data(
         Returns:
             dict: MontyDecoded data
         """
-        if not decoder:
-
-            def decoder(x):
-                return load_json(x, deser=self.monty_decode)
+        decoder = decoder or load_json
 
         file = open(
             f"s3://{bucket}/{key}",
@@ -997,7 +999,7 @@ def _submit_request_and_process(
             )
 
         if response.status_code == 200:
-            data = load_json(response.text, deser=self.monty_decode)
+            data = load_json(response.text)
             # 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:
@@ -1302,12 +1304,10 @@ def count(self, criteria: dict | None = None) -> int | str:
         """
         criteria = criteria or {}
         user_preferences = (
-            self.monty_decode,
             self.use_document_model,
             self.mute_progress_bars,
         )
-        self.monty_decode, self.use_document_model, self.mute_progress_bars = (
-            False,
+        self.use_document_model, self.mute_progress_bars = (
             False,
             True,
         )  # do not waste cycles decoding
@@ -1329,7 +1329,6 @@ def count(self, criteria: dict | None = None) -> int | str:
                 )
 
         (
-            self.monty_decode,
             self.use_document_model,
             self.mute_progress_bars,
         ) = user_preferences

mp_api/client/mprester.py

@@ -125,11 +125,11 @@ def __init__(
         endpoint: str | None = None,
         notify_db_version: bool = False,
         include_user_agent: bool = True,
-        monty_decode: bool = True,
         use_document_model: bool = True,
         session: Session | None = None,
         headers: dict | None = None,
         mute_progress_bars: bool = _MAPI_SETTINGS.MUTE_PROGRESS_BARS,
+        **kwargs,
     ):
         """Initialize the MPRester.
 
@@ -157,14 +157,13 @@ def __init__(
                 making the API request. This helps MP support pymatgen users, and
                 is similar to what most web browsers send with each page request.
                 Set to False to disable the user agent.
-            monty_decode: Decode the data using monty into python objects
             use_document_model: If False, skip the creating the document model and return data
                 as a dictionary. This can be simpler to work with but bypasses data validation
                 and will not give auto-complete for available fields.
             session: Session object to use. By default (None), the client will create one.
             headers: Custom headers for localhost connections.
             mute_progress_bars:  Whether to mute progress bars.
-
+            **kwargs: access to legacy kwargs that may be in the process of being deprecated
         """
         # SETTINGS tries to read API key from ~/.config/.pmgrc.yaml
         api_key = api_key or os.getenv("MP_API_KEY") or SETTINGS.get("PMG_MAPI_KEY")
@@ -187,7 +186,6 @@ def __init__(
             headers=self.headers,
         )
         self.use_document_model = use_document_model
-        self.monty_decode = monty_decode
         self.mute_progress_bars = mute_progress_bars
         self._contribs = None
 
@@ -224,6 +222,12 @@ def __init__(
         if not self.endpoint.endswith("/"):
             self.endpoint += "/"
 
+        if "monty_decode" in kwargs:
+            warnings.warn(
+                "Ignoring `monty_decode`, as it is no longer a supported option in `mp_api`."
+                "The client by default returns results consistent with `monty_decode=True`."
+            )
+
         # Check if emmet version of server is compatible
         emmet_version = MPRester.get_emmet_version(self.endpoint)
 
@@ -260,7 +264,6 @@ def __init__(
                 endpoint=self.endpoint,
                 include_user_agent=include_user_agent,
                 session=self.session,
-                monty_decode=self.monty_decode,
                 use_document_model=self.use_document_model,
                 headers=self.headers,
                 mute_progress_bars=self.mute_progress_bars,
@@ -278,15 +281,11 @@ def __init__(
                 suffix_split = cls.suffix.split("/")
 
                 if len(suffix_split) == 1:
-                    # Disable monty decode on nested data which may give errors
-                    monty_disable = cls in [TaskRester, ProvenanceRester]
-                    monty_decode = False if monty_disable else self.monty_decode
                     rester = cls(
                         api_key=api_key,
                         endpoint=self.endpoint,
                         include_user_agent=include_user_agent,
                         session=self.session,
-                        monty_decode=monty_decode,
                         use_document_model=self.use_document_model,
                         headers=self.headers,
                         mute_progress_bars=self.mute_progress_bars,
@@ -309,14 +308,11 @@ def __init__(
         def __core_custom_getattr(_self, _attr, _rester_map):
             if _attr in _rester_map:
                 cls = _rester_map[_attr]
-                monty_disable = cls in [TaskRester, ProvenanceRester]
-                monty_decode = False if monty_disable else self.monty_decode
                 rester = cls(
                     api_key=api_key,
                     endpoint=self.endpoint,
                     include_user_agent=include_user_agent,
                     session=self.session,
-                    monty_decode=monty_decode,
                     use_document_model=self.use_document_model,
                     headers=self.headers,
                     mute_progress_bars=self.mute_progress_bars,
@@ -752,7 +748,7 @@ def get_entries(
                 # Need to store object to permit de-duplication
                 entries.add(ComputedStructureEntry.from_dict(entry_dict))
 
-        return [e if self.monty_decode else e.as_dict() for e in entries]
+        return list(entries)
 
     def get_pourbaix_entries(
         self,
@@ -1190,18 +1186,12 @@ def get_entries_in_chemsys(
             )
         )
 
-        if not self.monty_decode:
-            entries = [ComputedStructureEntry.from_dict(entry) for entry in entries]
-
         if use_gibbs:
             # replace the entries with GibbsComputedStructureEntry
             from pymatgen.entries.computed_entries import GibbsComputedStructureEntry
 
             entries = GibbsComputedStructureEntry.from_entries(entries, temp=use_gibbs)
 
-            if not self.monty_decode:
-                entries = [entry.as_dict() for entry in entries]
-
         return entries
 
     def get_bandstructure_by_material_id(
@@ -1312,7 +1302,7 @@ def get_charge_density_from_task_id(
         kwargs = dict(
             bucket="materialsproject-parsed",
             key=f"chgcars/{validate_ids([task_id])[0]}.json.gz",
-            decoder=lambda x: load_json(x, deser=self.monty_decode),
+            decoder=lambda x: load_json(x, deser=True),
         )
         chgcar = self.materials.tasks._query_open_data(**kwargs)[0]
         if not chgcar:
@@ -1493,17 +1483,11 @@ def get_cohesive_energy(
             conventional_unit_cell=False,
         )
         for entry in entries:
-            # Ensure that this works with monty_decode = False and True
-            if not self.monty_decode:
-                entry["uncorrected_energy_per_atom"] = entry["energy"] / sum(
-                    entry["composition"].values()
-                )
-            else:
-                entry = {
-                    "data": entry.data,
-                    "uncorrected_energy_per_atom": entry.uncorrected_energy_per_atom,
-                    "composition": entry.composition,
-                }
+            entry = {
+                "data": entry.data,
+                "uncorrected_energy_per_atom": entry.uncorrected_energy_per_atom,
+                "composition": entry.composition,
+            }
 
             mp_id = entry["data"]["material_id"]
             if (run_type := entry["data"]["run_type"]) not in energies[mp_id]:

mp_api/client/routes/_general_store.py

@@ -9,7 +9,6 @@ class GeneralStoreRester(BaseRester):  # pragma: no cover
     suffix = "_general_store"
     document_model = GeneralStoreDoc  # type: ignore
     primary_key = "submission_id"
-    monty_decode = False
     use_document_model = False
 
     def add_item(self, kind: str, markdown: str, meta: dict):  # pragma: no cover

mp_api/client/routes/_messages.py

@@ -11,7 +11,6 @@ class MessagesRester(BaseRester):  # pragma: no cover
     suffix = "_messages"
     document_model = MessagesDoc  # type: ignore
     primary_key = "title"
-    monty_decode = False
     use_document_model = False
 
     def set_message(

mp_api/client/routes/_user_settings.py

@@ -9,7 +9,6 @@ class UserSettingsRester(BaseRester):  # pragma: no cover
     suffix = "_user_settings"
     document_model = UserSettingsDoc  # type: ignore
     primary_key = "consumer_id"
-    monty_decode = False
     use_document_model = False
 
     def create_user_settings(self, consumer_id, settings):

mp_api/client/routes/materials/electronic_structure.py

@@ -14,7 +14,7 @@
 from pymatgen.electronic_structure.core import OrbitalType, Spin
 
 from mp_api.client.core import BaseRester, MPRestError
-from mp_api.client.core.utils import validate_ids
+from mp_api.client.core.utils import load_json, validate_ids
 
 if TYPE_CHECKING:
     from pymatgen.electronic_structure.dos import CompleteDos
@@ -158,7 +158,6 @@ def es_rester(self) -> ElectronicStructureRester:
                 endpoint=self.base_endpoint,
                 include_user_agent=self.include_user_agent,
                 session=self.session,
-                monty_decode=self.monty_decode,
                 use_document_model=self.use_document_model,
                 headers=self.headers,
                 mute_progress_bars=self.mute_progress_bars,
@@ -269,6 +268,7 @@ def get_bandstructure_from_task_id(self, task_id: str):
             result = self._query_open_data(
                 bucket="materialsproject-parsed",
                 key=f"bandstructures/{validate_ids([task_id])[0]}.json.gz",
+                decoder=lambda x: load_json(x, deser=True),
             )[0]
         except OSError:
             result = None
@@ -473,6 +473,7 @@ def get_dos_from_task_id(self, task_id: str) -> CompleteDos:
             result = self._query_open_data(
                 bucket="materialsproject-parsed",
                 key=f"dos/{validate_ids([task_id])[0]}.json.gz",
+                decoder=lambda x: load_json(x, deser=True),
             )[0]
         except OSError:
             result = None

mp_api/client/routes/materials/materials.py

@@ -128,7 +128,7 @@ def get_structure_by_material_id(
 
         if response and response[0]:
             response = response[0]
-            # Ensure that return type is a Structure regardless of `monty_decode` or `model_dump` output
+            # Ensure that return type is a Structure regardless of `model_dump`
             if isinstance(response[field], dict):
                 response[field] = Structure.from_dict(response[field])
             elif isinstance(response[field], list) and any(

pyproject.toml

@@ -9,7 +9,7 @@ authors = [
 ]
 description = "API Client for the Materials Project"
 readme = "README.md"
-requires-python = ">=3.10"
+requires-python = ">=3.11"
 license = { text = "modified BSD" }
 classifiers = [
   "Programming Language :: Python :: 3",

tests/materials/test_tasks.py

@@ -10,7 +10,7 @@
 
 @pytest.fixture
 def rester():
-    rester = TaskRester(monty_decode=False)
+    rester = TaskRester()
     yield rester
     rester.session.close()
 

tests/test_client.py

@@ -63,8 +63,6 @@ def test_generic_get_methods(rester):
         endpoint=mpr.endpoint,
         include_user_agent=True,
         session=mpr.session,
-        # Disable monty decode on nested data which may give errors
-        monty_decode=rester not in [TaskRester, ProvenanceRester],
         use_document_model=True,
     )