From c2f233bf59b154bb637ab6159a03bc2baeba122d Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 18 Sep 2025 09:24:17 -0700 Subject: [PATCH 1/8] first pass patching for new emmet rc --- mp_api/client/core/utils.py | 18 ++++++++++++------ mp_api/client/mprester.py | 2 +- mp_api/client/routes/materials/thermo.py | 3 ++- mp_api/client/routes/materials/xas.py | 15 ++++++++++----- tests/materials/test_thermo.py | 2 +- tests/materials/test_xas.py | 6 +++--- tests/test_mprester.py | 2 +- 7 files changed, 30 insertions(+), 18 deletions(-) diff --git a/mp_api/client/core/utils.py b/mp_api/client/core/utils.py index 1bba91954..871b76433 100644 --- a/mp_api/client/core/utils.py +++ b/mp_api/client/core/utils.py @@ -2,13 +2,14 @@ import re from functools import cache -from typing import Optional, get_args +from typing import get_args from maggma.utils import get_flat_models_from_model from monty.json import MSONable from pydantic import BaseModel from pydantic._internal._utils import lenient_issubclass from pydantic.fields import FieldInfo +from pydantic_core import PydanticUndefined from mp_api.client.core.settings import MAPIClientSettings @@ -42,7 +43,7 @@ def validate_ids(id_list: list[str]): @cache def api_sanitize( - pydantic_model: BaseModel, + pydantic_model: type[BaseModel], fields_to_leave: list[str] | None = None, allow_dict_msonable=False, ): @@ -59,11 +60,11 @@ def api_sanitize( allow_dict_msonable (bool): Whether to allow dictionaries in place of MSONable quantities. Defaults to False """ - models = [ + models: list[type[BaseModel]] = [ model for model in get_flat_models_from_model(pydantic_model) if issubclass(model, BaseModel) - ] # type: list[BaseModel] + ] fields_to_leave = fields_to_leave or [] fields_tuples = [f.split(".") for f in fields_to_leave] @@ -73,6 +74,11 @@ def api_sanitize( model_fields_to_leave = {f[1] for f in fields_tuples if model.__name__ == f[0]} for name, field in model.model_fields.items(): field_type = field.annotation + field_default = ( + field.default + if all(field.default != x for x in {PydanticUndefined, None}) + else None + ) if field_type is not None and allow_dict_msonable: if lenient_issubclass(field_type, MSONable): @@ -84,7 +90,7 @@ def api_sanitize( if name not in model_fields_to_leave: new_field = FieldInfo.from_annotated_attribute( - Optional[field_type], None + None | field_type, field_default ) for attr in ( @@ -93,7 +99,7 @@ def api_sanitize( ): if (val := getattr(field, attr)) is not None: setattr(new_field, attr, val) - + new_field.metadata = new_field.metadata or field.metadata model.model_fields[name] = new_field model.model_rebuild(force=True) diff --git a/mp_api/client/mprester.py b/mp_api/client/mprester.py index 064550b98..1a2d7cae1 100644 --- a/mp_api/client/mprester.py +++ b/mp_api/client/mprester.py @@ -12,7 +12,7 @@ from emmet.core.mpid import MPID from emmet.core.settings import EmmetSettings from emmet.core.tasks import TaskDoc -from emmet.core.thermo import ThermoType +from emmet.core.types.enums import ThermoType from emmet.core.vasp.calc_types import CalcType from monty.json import MontyDecoder from packaging import version diff --git a/mp_api/client/routes/materials/thermo.py b/mp_api/client/routes/materials/thermo.py index 4473900de..1f242c87b 100644 --- a/mp_api/client/routes/materials/thermo.py +++ b/mp_api/client/routes/materials/thermo.py @@ -3,7 +3,8 @@ from collections import defaultdict import numpy as np -from emmet.core.thermo import ThermoDoc, ThermoType +from emmet.core.thermo import ThermoDoc +from emmet.core.types.enums import ThermoType from monty.json import MontyDecoder from pymatgen.analysis.phase_diagram import PhaseDiagram from pymatgen.core import Element diff --git a/mp_api/client/routes/materials/xas.py b/mp_api/client/routes/materials/xas.py index b4ee1d82e..cd4d16477 100644 --- a/mp_api/client/routes/materials/xas.py +++ b/mp_api/client/routes/materials/xas.py @@ -1,11 +1,16 @@ from __future__ import annotations -from emmet.core.xas import Edge, Type, XASDoc +from typing import TYPE_CHECKING + +from emmet.core.xas import XASDoc from pymatgen.core.periodic_table import Element from mp_api.client.core import BaseRester from mp_api.client.core.utils import validate_ids +if TYPE_CHECKING: + from emmet.core.types.enums import XasEdge, XasType + class XASRester(BaseRester[XASDoc]): suffix = "materials/xas" @@ -14,13 +19,13 @@ class XASRester(BaseRester[XASDoc]): def search( self, - edge: Edge | None = None, + edge: XasEdge | None = None, absorbing_element: Element | None = None, formula: str | None = None, chemsys: str | list[str] | None = None, elements: list[str] | None = None, material_ids: list[str] | None = None, - spectrum_type: Type | None = None, + spectrum_type: XasType | None = None, spectrum_ids: str | list[str] | None = None, num_chunks: int | None = None, chunk_size: int = 1000, @@ -30,7 +35,7 @@ def search( """Query core XAS docs using a variety of search criteria. Arguments: - edge (Edge): The absorption edge (e.g. K, L2, L3, L2,3). + edge (XasEdge): The absorption edge (e.g. K, L2, L3, L2,3). absorbing_element (Element): The absorbing element. formula (str): A formula including anonymized formula or wild cards (e.g., Fe2O3, ABO3, Si*). @@ -39,7 +44,7 @@ def search( elements (List[str]): A list of elements. material_ids (str, List[str]): A single Material ID string or list of strings (e.g., mp-149, [mp-149, mp-13]). - spectrum_type (Type): Spectrum type (e.g. EXAFS, XAFS, or XANES). + spectrum_type (XasType): Spectrum type (e.g. EXAFS, XAFS, or XANES). spectrum_ids (str, List[str]): A single Spectrum ID string or list of strings (e.g., mp-149-XANES-Li-K, [mp-149-XANES-Li-K, mp-13-XANES-Li-K]). num_chunks (int): Maximum number of chunks of data to yield. None will yield all possible. diff --git a/tests/materials/test_thermo.py b/tests/materials/test_thermo.py index acb58d8bc..9db613f8b 100644 --- a/tests/materials/test_thermo.py +++ b/tests/materials/test_thermo.py @@ -2,7 +2,7 @@ from core_function import client_search_testing import pytest -from emmet.core.thermo import ThermoType +from emmet.core.types.enums import ThermoType from pymatgen.analysis.phase_diagram import PhaseDiagram from mp_api.client.routes.materials.thermo import ThermoRester diff --git a/tests/materials/test_xas.py b/tests/materials/test_xas.py index d03af7ab7..980e5d9d4 100644 --- a/tests/materials/test_xas.py +++ b/tests/materials/test_xas.py @@ -2,7 +2,7 @@ from core_function import client_search_testing import pytest -from emmet.core.xas import Edge, Type +from emmet.core.types.enums import XasEdge, XasType from pymatgen.core.periodic_table import Element from mp_api.client.routes.materials.xas import XASRester @@ -33,8 +33,8 @@ def rester(): } # type: dict custom_field_tests = { - "edge": Edge.L2_3, - "spectrum_type": Type.EXAFS, + "edge": XasEdge.L2_3, + "spectrum_type": XasType.EXAFS, "absorbing_element": Element("Ce"), "required_elements": [Element("Ce")], "formula": "Ce(WO4)2", diff --git a/tests/test_mprester.py b/tests/test_mprester.py index 8eb55ef02..b051a723e 100644 --- a/tests/test_mprester.py +++ b/tests/test_mprester.py @@ -6,7 +6,7 @@ import numpy as np import pytest from emmet.core.tasks import TaskDoc -from emmet.core.thermo import ThermoType +from emmet.core.types.enums import ThermoType from emmet.core.vasp.calc_types import CalcType from pymatgen.analysis.phase_diagram import PhaseDiagram from pymatgen.analysis.pourbaix_diagram import IonEntry, PourbaixDiagram, PourbaixEntry From c5af5036b63f6f08d3aab8b51be6c3adb37a7348 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 18 Sep 2025 15:58:52 -0700 Subject: [PATCH 2/8] everything seems ok --- mp_api/client/core/client.py | 73 +++++++++------- mp_api/client/core/utils.py | 87 ++----------------- mp_api/client/mprester.py | 3 +- .../routes/materials/electronic_structure.py | 4 +- tests/test_client.py | 21 +++-- tests/test_mprester.py | 5 +- 6 files changed, 71 insertions(+), 122 deletions(-) diff --git a/mp_api/client/core/client.py b/mp_api/client/core/client.py index 3ee0b32e4..035f0fe62 100644 --- a/mp_api/client/core/client.py +++ b/mp_api/client/core/client.py @@ -23,6 +23,7 @@ TYPE_CHECKING, ForwardRef, Generic, + Optional, TypeVar, get_args, ) @@ -40,7 +41,7 @@ from urllib3.util.retry import Retry from mp_api.client.core.settings import MAPIClientSettings -from mp_api.client.core.utils import api_sanitize, validate_ids +from mp_api.client.core.utils import validate_ids try: import boto3 @@ -57,6 +58,8 @@ if TYPE_CHECKING: from typing import Any, Callable + from pydantic.fields import FieldInfo + try: __version__ = version("mp_api") except PackageNotFoundError: # pragma: no cover @@ -150,12 +153,6 @@ def __init__( else: self._s3_client = None - self.document_model = ( - api_sanitize(self.document_model) # type: ignore - if self.document_model is not None - else None # type: ignore - ) - @property def session(self) -> requests.Session: if not self._session: @@ -1057,10 +1054,8 @@ def _convert_to_model(self, data: list[dict]): (list[MPDataDoc]): List of MPDataDoc objects """ - raw_doc_list = [self.document_model.model_validate(d) for d in data] # type: ignore - - if len(raw_doc_list) > 0: - data_model, set_fields, _ = self._generate_returned_model(raw_doc_list[0]) + if len(data) > 0: + data_model, set_fields, _ = self._generate_returned_model(data[0]) data = [ data_model( @@ -1070,33 +1065,37 @@ def _convert_to_model(self, data: list[dict]): if field in set_fields } ) - for raw_doc in raw_doc_list + for raw_doc in data ] return data - def _generate_returned_model(self, doc): + def _generate_returned_model( + self, doc: dict[str, Any] + ) -> tuple[BaseModel, list[str], list[str]]: model_fields = self.document_model.model_fields - - set_fields = doc.model_fields_set + set_fields = [k for k in doc if k in model_fields] unset_fields = [field for field in model_fields if field not in set_fields] # Update with locals() from external module if needed - other_vars = {} if any( + isinstance(field_meta.annotation, ForwardRef) + for field_meta in model_fields.values() + ) or any( isinstance(typ, ForwardRef) for field_meta in model_fields.values() for typ in get_args(field_meta.annotation) ): - other_vars = vars(import_module(self.document_model.__module__)) - - include_fields = { - name: ( - model_fields[name].annotation, - model_fields[name], + vars(import_module(self.document_model.__module__)) + + include_fields: dict[str, tuple[type, FieldInfo]] = {} + for name in set_fields: + field_copy = model_fields[name]._copy() + field_copy.default = None + include_fields[name] = ( + Optional[model_fields[name].annotation], + field_copy, ) - for name in set_fields - } data_model = create_model( # type: ignore "MPDataDoc", @@ -1104,10 +1103,18 @@ def _generate_returned_model(self, doc): # TODO fields_not_requested is not the same as unset_fields # i.e. field could be requested but not available in the raw doc fields_not_requested=(list[str], unset_fields), - __base__=self.document_model, + __doc__=".".join( + [ + getattr(self.document_model, k, "") + for k in ("__module__", "__name__") + ] + ), + __module__=self.document_model.__module__, ) - if other_vars: - data_model.model_rebuild(_types_namespace=other_vars) + # if other_vars: + # data_model.model_rebuild(_types_namespace=other_vars) + + orig_rester_name = self.document_model.__name__ def new_repr(self) -> str: extra = ",\n".join( @@ -1116,7 +1123,7 @@ def new_repr(self) -> str: if n == "fields_not_requested" or n in set_fields ) - s = f"\033[4m\033[1m{self.__class__.__name__}<{self.__class__.__base__.__name__}>\033[0;0m\033[0;0m(\n{extra}\n)" # noqa: E501 + s = f"\033[4m\033[1m{self.__class__.__name__}<{orig_rester_name}>\033[0;0m\033[0;0m(\n{extra}\n)" # noqa: E501 return s def new_str(self) -> str: @@ -1230,8 +1237,14 @@ def get_data_by_id( stacklevel=2, ) - if self.primary_key in ["material_id", "task_id"]: - validate_ids([document_id]) + if self.primary_key in [ + "material_id", + "task_id", + "battery_id", + "spectrum_id", + "thermo_id", + ]: + document_id = validate_ids([document_id])[0] if isinstance(fields, str): # pragma: no cover fields = (fields,) # type: ignore diff --git a/mp_api/client/core/utils.py b/mp_api/client/core/utils.py index 871b76433..83022e0fc 100644 --- a/mp_api/client/core/utils.py +++ b/mp_api/client/core/utils.py @@ -1,15 +1,7 @@ from __future__ import annotations -import re -from functools import cache -from typing import get_args - -from maggma.utils import get_flat_models_from_model +from emmet.core.mpid_ext import validate_identifier from monty.json import MSONable -from pydantic import BaseModel -from pydantic._internal._utils import lenient_issubclass -from pydantic.fields import FieldInfo -from pydantic_core import PydanticUndefined from mp_api.client.core.settings import MAPIClientSettings @@ -32,79 +24,10 @@ def validate_ids(id_list: list[str]): " data for all IDs and filter locally." ) - pattern = "(mp|mvc|mol|mpcule)-.*" - - for entry in id_list: - if re.match(pattern, entry) is None: - raise ValueError(f"{entry} is not formatted correctly!") - - return id_list - - -@cache -def api_sanitize( - pydantic_model: type[BaseModel], - fields_to_leave: list[str] | None = None, - allow_dict_msonable=False, -): - """Function to clean up pydantic models for the API by: - 1.) Making fields optional - 2.) Allowing dictionaries in-place of the objects for MSONable quantities. - - WARNING: This works in place, so it mutates the model and all sub-models - - Args: - pydantic_model (BaseModel): Pydantic model to alter - fields_to_leave (list[str] | None): list of strings for model fields as "model__name__.field". - Defaults to None. - allow_dict_msonable (bool): Whether to allow dictionaries in place of MSONable quantities. - Defaults to False - """ - models: list[type[BaseModel]] = [ - model - for model in get_flat_models_from_model(pydantic_model) - if issubclass(model, BaseModel) - ] - - fields_to_leave = fields_to_leave or [] - fields_tuples = [f.split(".") for f in fields_to_leave] - assert all(len(f) == 2 for f in fields_tuples) - - for model in models: - model_fields_to_leave = {f[1] for f in fields_tuples if model.__name__ == f[0]} - for name, field in model.model_fields.items(): - field_type = field.annotation - field_default = ( - field.default - if all(field.default != x for x in {PydanticUndefined, None}) - else None - ) - - if field_type is not None and allow_dict_msonable: - if lenient_issubclass(field_type, MSONable): - field_type = allow_msonable_dict(field_type) - else: - for sub_type in get_args(field_type): - if lenient_issubclass(sub_type, MSONable): - allow_msonable_dict(sub_type) - - if name not in model_fields_to_leave: - new_field = FieldInfo.from_annotated_attribute( - None | field_type, field_default - ) - - for attr in ( - "json_schema_extra", - "exclude", - ): - if (val := getattr(field, attr)) is not None: - setattr(new_field, attr, val) - new_field.metadata = new_field.metadata or field.metadata - model.model_fields[name] = new_field - - model.model_rebuild(force=True) - - return pydantic_model + # TODO: after the transition to AlphaID in the document models, + # The following line should be changed to + # return [validate_identifier(idx,serialize=True) for idx in id_list] + return [str(validate_identifier(idx)) for idx in id_list] def allow_msonable_dict(monty_cls: type[MSONable]): diff --git a/mp_api/client/mprester.py b/mp_api/client/mprester.py index 1a2d7cae1..77c301c8a 100644 --- a/mp_api/client/mprester.py +++ b/mp_api/client/mprester.py @@ -718,6 +718,7 @@ def get_entries( if additional_criteria: input_params = {**input_params, **additional_criteria} + print(input_params) entries = [] @@ -1341,7 +1342,7 @@ def get_charge_density_from_task_id( decoder = MontyDecoder().decode if self.monty_decode else json.loads kwargs = dict( bucket="materialsproject-parsed", - key=f"chgcars/{str(task_id)}.json.gz", + key=f"chgcars/{validate_ids([task_id])[0]}.json.gz", decoder=decoder, ) chgcar = self.materials.tasks._query_open_data(**kwargs)[0] diff --git a/mp_api/client/routes/materials/electronic_structure.py b/mp_api/client/routes/materials/electronic_structure.py index d7284712e..21503b2ef 100644 --- a/mp_api/client/routes/materials/electronic_structure.py +++ b/mp_api/client/routes/materials/electronic_structure.py @@ -237,7 +237,7 @@ def get_bandstructure_from_task_id(self, task_id: str): decoder = MontyDecoder().decode if self.monty_decode else json.loads result = self._query_open_data( bucket="materialsproject-parsed", - key=f"bandstructures/{task_id}.json.gz", + key=f"bandstructures/{validate_ids([task_id])[0]}.json.gz", decoder=decoder, )[0] @@ -433,7 +433,7 @@ def get_dos_from_task_id(self, task_id: str): decoder = MontyDecoder().decode if self.monty_decode else json.loads result = self._query_open_data( bucket="materialsproject-parsed", - key=f"dos/{task_id}.json.gz", + key=f"dos/{validate_ids([task_id])[0]}.json.gz", decoder=decoder, )[0] diff --git a/tests/test_client.py b/tests/test_client.py index 25bf18124..5e3cea2f5 100644 --- a/tests/test_client.py +++ b/tests/test_client.py @@ -67,6 +67,10 @@ def test_generic_get_methods(rester): use_document_model=True, ) + docs_check = lambda _docs: all( + rester.document_model.__module__ == _doc.__module__ for _doc in _docs + ) + if name not in ignore_generic: key = rester.primary_key if name not in key_only_resters: @@ -74,12 +78,19 @@ def test_generic_get_methods(rester): key = rester.available_fields[0] doc = rester._query_resource_data({"_limit": 1}, fields=[key])[0] - assert isinstance(doc, rester.document_model) + assert docs_check([doc]) if name not in search_only_resters: - doc = rester.get_data_by_id(doc.model_dump()[key], fields=[key]) - assert isinstance(doc, rester.document_model) + docs = rester.search( + **{key + "s": [doc.model_dump()[key]]}, fields=[key] + ) + assert docs_check(docs) elif name not in special_resters: - doc = rester.get_data_by_id(key_only_resters[name], fields=[key]) - assert isinstance(doc, rester.document_model) + search_method = "search" + if name == "materials_robocrys": + search_method += "_docs" + docs = getattr(rester, search_method)( + **{key + "s": [key_only_resters[name]]}, fields=[key] + ) + assert docs_check(docs) diff --git a/tests/test_mprester.py b/tests/test_mprester.py index b051a723e..2cc55b6e8 100644 --- a/tests/test_mprester.py +++ b/tests/test_mprester.py @@ -303,7 +303,7 @@ def test_get_charge_density_from_material_id(self, mpr): "mp-149", inc_task_doc=True ) assert isinstance(chgcar, Chgcar) - assert isinstance(task_doc, TaskDoc) + assert isinstance(TaskDoc.model_validate(task_doc.model_dump()), TaskDoc) def test_get_charge_density_from_task_id(self, mpr): chgcar = mpr.get_charge_density_from_task_id("mp-2246557") @@ -313,7 +313,7 @@ def test_get_charge_density_from_task_id(self, mpr): "mp-2246557", inc_task_doc=True ) assert isinstance(chgcar, Chgcar) - assert isinstance(task_doc, TaskDoc) + assert isinstance(TaskDoc.model_validate(task_doc.model_dump()), TaskDoc) def test_get_wulff_shape(self, mpr): ws = mpr.get_wulff_shape("mp-126") @@ -480,6 +480,7 @@ def test_get_stability(self, chemsys, thermo_type): ] if no_compound_entries: + print(mpr.get_stability(modified_entries, thermo_type=thermo_type)) with pytest.warns(UserWarning, match="No phase diagram data available"): mpr.get_stability(modified_entries, thermo_type=thermo_type) return From 46abd6aa12beb48d6e9b9e758a202ed7a5f7f28c Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 18 Sep 2025 16:37:18 -0700 Subject: [PATCH 3/8] add test for deprecated get_data_by_id --- tests/test_client.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/tests/test_client.py b/tests/test_client.py index 5e3cea2f5..3b2f64dae 100644 --- a/tests/test_client.py +++ b/tests/test_client.py @@ -93,4 +93,7 @@ def test_generic_get_methods(rester): docs = getattr(rester, search_method)( **{key + "s": [key_only_resters[name]]}, fields=[key] ) + with pytest.warns(DeprecationWarning, match="get_data_by_id is deprecated"): + _ = rester.get_data_by_id(key_only_resters[name], fields=[key]) + assert docs_check(docs) From 83949a445897b59c3a759ef2edd7d1e1ca2c5902 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 18 Sep 2025 17:46:21 -0700 Subject: [PATCH 4/8] remove debug prints --- mp_api/client/mprester.py | 1 - tests/test_mprester.py | 1 - 2 files changed, 2 deletions(-) diff --git a/mp_api/client/mprester.py b/mp_api/client/mprester.py index 77c301c8a..347eba647 100644 --- a/mp_api/client/mprester.py +++ b/mp_api/client/mprester.py @@ -718,7 +718,6 @@ def get_entries( if additional_criteria: input_params = {**input_params, **additional_criteria} - print(input_params) entries = [] diff --git a/tests/test_mprester.py b/tests/test_mprester.py index 2cc55b6e8..0ac7040cf 100644 --- a/tests/test_mprester.py +++ b/tests/test_mprester.py @@ -480,7 +480,6 @@ def test_get_stability(self, chemsys, thermo_type): ] if no_compound_entries: - print(mpr.get_stability(modified_entries, thermo_type=thermo_type)) with pytest.warns(UserWarning, match="No phase diagram data available"): mpr.get_stability(modified_entries, thermo_type=thermo_type) return From 1bda4dad6b2d8938e0fb75b576e40ecb796abb60 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 1 Oct 2025 09:22:51 -0700 Subject: [PATCH 5/8] remove upper emmet version pin --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index fc3450c66..7f7493f62 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -26,13 +26,13 @@ dependencies = [ "typing-extensions>=3.7.4.1", "requests>=2.23.0", "monty>=2024.12.10", - "emmet-core>=0.84.6rc0,<0.85", + "emmet-core>=0.84.6rc0", "smart_open", ] dynamic = ["version"] [project.optional-dependencies] -all = ["emmet-core[all]>=0.84.6rc0,<0.85", "custodian", "mpcontribs-client", "boto3"] +all = ["emmet-core[all]>=0.84.6rc0", "custodian", "mpcontribs-client", "boto3"] test = [ "pre-commit", "pytest", From ac7235105bc4fc70c2697b67f2fca39ce0ccc54a Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 1 Oct 2025 09:26:40 -0700 Subject: [PATCH 6/8] bump deps --- .../requirements-ubuntu-latest_py3.11.txt | 19 +++-- ...quirements-ubuntu-latest_py3.11_extras.txt | 82 ++++--------------- .../requirements-ubuntu-latest_py3.12.txt | 18 ++-- ...quirements-ubuntu-latest_py3.12_extras.txt | 81 ++++-------------- 4 files changed, 52 insertions(+), 148 deletions(-) diff --git a/requirements/requirements-ubuntu-latest_py3.11.txt b/requirements/requirements-ubuntu-latest_py3.11.txt index dcd8c18ef..67cdcc7d5 100644 --- a/requirements/requirements-ubuntu-latest_py3.11.txt +++ b/requirements/requirements-ubuntu-latest_py3.11.txt @@ -17,9 +17,11 @@ bcrypt==5.0.0 # via paramiko bibtexparser==1.4.3 # via pymatgen -boto3==1.40.40 +blake3==1.0.7 + # via emmet-core +boto3==1.40.42 # via maggma -botocore==1.40.40 +botocore==1.40.42 # via # boto3 # s3transfer @@ -33,7 +35,7 @@ charset-normalizer==3.4.3 # via requests contourpy==1.3.3 # via matplotlib -cryptography==46.0.1 +cryptography==46.0.2 # via paramiko cycler==0.12.1 # via matplotlib @@ -41,9 +43,9 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core==0.84.10 +emmet-core==0.85.0 # via mp-api (pyproject.toml) -fonttools==4.60.0 +fonttools==4.60.1 # via matplotlib idna==3.10 # via requests @@ -83,7 +85,7 @@ msgpack==1.1.1 # via # maggma # mp-api (pyproject.toml) -narwhals==2.5.0 +narwhals==2.6.0 # via plotly networkx==3.5 # via pymatgen @@ -109,7 +111,7 @@ packaging==25.0 # plotly palettable==3.3.3 # via pymatgen -pandas==2.3.2 +pandas==2.3.3 # via # maggma # pymatgen @@ -213,6 +215,7 @@ tqdm==4.67.1 # pymatgen typing-extensions==4.15.0 # via + # blake3 # emmet-core # mp-api (pyproject.toml) # pydantic @@ -221,7 +224,7 @@ typing-extensions==4.15.0 # referencing # spglib # typing-inspection -typing-inspection==0.4.1 +typing-inspection==0.4.2 # via # pydantic # pydantic-settings diff --git a/requirements/requirements-ubuntu-latest_py3.11_extras.txt b/requirements/requirements-ubuntu-latest_py3.11_extras.txt index 868c9b155..82fe54d35 100644 --- a/requirements/requirements-ubuntu-latest_py3.11_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.11_extras.txt @@ -27,13 +27,15 @@ bcrypt==5.0.0 # via paramiko bibtexparser==1.4.3 # via pymatgen +blake3==1.0.7 + # via emmet-core boltons==25.0.0 # via mpcontribs-client -boto3==1.40.40 +boto3==1.40.42 # via # maggma # mp-api (pyproject.toml) -botocore==1.40.40 +botocore==1.40.42 # via # boto3 # s3transfer @@ -57,7 +59,7 @@ contourpy==1.3.3 # via matplotlib coverage[toml]==7.10.7 # via pytest-cov -cryptography==46.0.1 +cryptography==46.0.2 # via paramiko custodian==2025.8.13 # via mp-api (pyproject.toml) @@ -74,16 +76,14 @@ dnspython==2.8.0 # pymongo docutils==0.21.2 # via sphinx -emmet-core[all]==0.84.10 +emmet-core[all]==0.85.0 # via mp-api (pyproject.toml) execnet==2.1.1 # via pytest-xdist executing==2.2.1 # via stack-data filelock==3.19.1 - # via - # mdanalysis - # virtualenv + # via virtualenv filetype==1.2.0 # via mpcontribs-client flake8==7.3.0 @@ -94,12 +94,10 @@ flexcache==0.3 # via pint flexparser==0.4 # via pint -fonttools==4.60.0 +fonttools==4.60.1 # via matplotlib fqdn==1.5.1 # via jsonschema -griddataformats==1.0.2 - # via mdanalysis identify==2.6.14 # via pre-commit idna==3.10 @@ -118,7 +116,7 @@ iniconfig==2.1.0 # via pytest invoke==2.2.0 # via paramiko -ipython==9.5.0 +ipython==9.6.0 # via mpcontribs-client ipython-pygments-lexers==1.1.1 # via ipython @@ -134,7 +132,6 @@ jmespath==1.0.1 # botocore joblib==1.5.2 # via - # mdanalysis # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -163,30 +160,19 @@ lazy-loader==0.4 # via scikit-image maggma==0.72.0 # via mp-api (pyproject.toml) -markupsafe==3.0.2 +markupsafe==3.0.3 # via jinja2 matminer==0.9.3 # via robocrys matplotlib==3.10.6 # via # ase - # mdanalysis # pymatgen # seaborn - # solvation-analysis matplotlib-inline==0.1.7 # via ipython mccabe==0.7.0 # via flake8 -mda-xdrlib==0.2.0 - # via mdanalysis -mdanalysis==2.9.0 - # via - # emmet-core - # solvation-analysis - # transport-analysis -mmtf-python==1.1.3 - # via mdanalysis mongomock==4.3.0 # via maggma monotonic==1.6 @@ -208,14 +194,11 @@ mpcontribs-client==5.10.4 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -mrcfile==1.5.4 - # via griddataformats msgpack==1.1.1 # via # bravado # bravado-core # maggma - # mmtf-python # mp-api (pyproject.toml) mypy==1.18.2 # via mp-api (pyproject.toml) @@ -223,7 +206,7 @@ mypy-extensions==1.1.0 # via # mp-api (pyproject.toml) # mypy -narwhals==2.5.0 +narwhals==2.6.0 # via plotly networkx==3.5 # via @@ -236,22 +219,17 @@ numpy==1.26.4 # via # ase # contourpy - # griddataformats # imageio # maggma # matminer # matplotlib - # mdanalysis # monty # mpcontribs-client - # mrcfile # pandas - # patsy # pymatgen # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # rdkit # robocrys # scikit-image # scikit-learn @@ -259,10 +237,7 @@ numpy==1.26.4 # seaborn # seekpath # shapely - # solvation-analysis # spglib - # statsmodels - # tidynamics # tifffile orjson==3.11.3 # via @@ -272,39 +247,32 @@ packaging==25.0 # via # lazy-loader # matplotlib - # mdanalysis # mongomock # plotly # pytest # scikit-image # sphinx - # statsmodels palettable==3.3.3 # via pymatgen -pandas==2.3.2 +pandas==2.3.3 # via # maggma # matminer # mpcontribs-client # pymatgen # seaborn - # solvation-analysis - # statsmodels paramiko==4.0.0 # via sshtunnel parso==0.8.5 # via jedi pathspec==0.12.1 # via mypy -patsy==1.0.1 - # via statsmodels pexpect==4.9.0 # via ipython pillow==11.3.0 # via # imageio # matplotlib - # rdkit # scikit-image pint==0.25 # via mpcontribs-client @@ -316,7 +284,6 @@ plotly==6.3.0 # via # mpcontribs-client # pymatgen - # solvation-analysis pluggy==1.6.0 # via # pytest @@ -408,7 +375,6 @@ pytest==8.4.2 # pytest-cov # pytest-mock # pytest-xdist - # solvation-analysis pytest-asyncio==1.2.0 # via mp-api (pyproject.toml) pytest-cov==7.0.0 @@ -442,8 +408,6 @@ pyyaml==6.0.3 # swagger-spec-validator pyzmq==27.1.0 # via maggma -rdkit==2025.3.6 - # via solvation-analysis referencing==0.36.2 # via # jsonschema @@ -492,14 +456,10 @@ scikit-learn==1.7.2 scipy==1.16.2 # via # ase - # griddataformats - # mdanalysis # pymatgen # robocrys # scikit-image # scikit-learn - # solvation-analysis - # statsmodels seaborn==0.13.2 # via pymatgen-analysis-diffusion seekpath==2.1.0 @@ -525,8 +485,6 @@ smart-open==7.3.1 # via mp-api (pyproject.toml) snowballstemmer==3.0.1 # via sphinx -solvation-analysis==0.4.1 - # via emmet-core spglib==2.6.0 # via # pymatgen @@ -550,8 +508,6 @@ sshtunnel==0.4.0 # via maggma stack-data==0.6.3 # via ipython -statsmodels==0.14.5 - # via solvation-analysis swagger-spec-validator==3.0.4 # via # bravado-core @@ -563,26 +519,19 @@ sympy==1.14.0 tabulate==0.9.0 # via pymatgen threadpoolctl==3.6.0 - # via - # mdanalysis - # scikit-learn -tidynamics==1.1.2 - # via transport-analysis -tifffile==2025.9.20 + # via scikit-learn +tifffile==2025.9.30 # via scikit-image tqdm==4.67.1 # via # maggma # matminer - # mdanalysis # mpcontribs-client # pymatgen traitlets==5.14.3 # via # ipython # matplotlib-inline -transport-analysis==0.1.2 - # via emmet-core typeguard==4.4.4 # via inflect types-python-dateutil==2.9.0.20250822 @@ -593,6 +542,7 @@ types-setuptools==80.9.0.20250822 # via mp-api (pyproject.toml) typing-extensions==4.15.0 # via + # blake3 # bravado # emmet-core # flexcache @@ -610,7 +560,7 @@ typing-extensions==4.15.0 # swagger-spec-validator # typeguard # typing-inspection -typing-inspection==0.4.1 +typing-inspection==0.4.2 # via # pydantic # pydantic-settings diff --git a/requirements/requirements-ubuntu-latest_py3.12.txt b/requirements/requirements-ubuntu-latest_py3.12.txt index f39aaf801..0fa3895ba 100644 --- a/requirements/requirements-ubuntu-latest_py3.12.txt +++ b/requirements/requirements-ubuntu-latest_py3.12.txt @@ -17,9 +17,11 @@ bcrypt==5.0.0 # via paramiko bibtexparser==1.4.3 # via pymatgen -boto3==1.40.40 +blake3==1.0.7 + # via emmet-core +boto3==1.40.42 # via maggma -botocore==1.40.40 +botocore==1.40.42 # via # boto3 # s3transfer @@ -33,7 +35,7 @@ charset-normalizer==3.4.3 # via requests contourpy==1.3.3 # via matplotlib -cryptography==46.0.1 +cryptography==46.0.2 # via paramiko cycler==0.12.1 # via matplotlib @@ -41,9 +43,9 @@ dnspython==2.8.0 # via # maggma # pymongo -emmet-core==0.84.10 +emmet-core==0.85.0 # via mp-api (pyproject.toml) -fonttools==4.60.0 +fonttools==4.60.1 # via matplotlib idna==3.10 # via requests @@ -83,7 +85,7 @@ msgpack==1.1.1 # via # maggma # mp-api (pyproject.toml) -narwhals==2.5.0 +narwhals==2.6.0 # via plotly networkx==3.5 # via pymatgen @@ -109,7 +111,7 @@ packaging==25.0 # plotly palettable==3.3.3 # via pymatgen -pandas==2.3.2 +pandas==2.3.3 # via # maggma # pymatgen @@ -221,7 +223,7 @@ typing-extensions==4.15.0 # referencing # spglib # typing-inspection -typing-inspection==0.4.1 +typing-inspection==0.4.2 # via # pydantic # pydantic-settings diff --git a/requirements/requirements-ubuntu-latest_py3.12_extras.txt b/requirements/requirements-ubuntu-latest_py3.12_extras.txt index 8d2f17beb..d1507708e 100644 --- a/requirements/requirements-ubuntu-latest_py3.12_extras.txt +++ b/requirements/requirements-ubuntu-latest_py3.12_extras.txt @@ -27,13 +27,15 @@ bcrypt==5.0.0 # via paramiko bibtexparser==1.4.3 # via pymatgen +blake3==1.0.7 + # via emmet-core boltons==25.0.0 # via mpcontribs-client -boto3==1.40.40 +boto3==1.40.42 # via # maggma # mp-api (pyproject.toml) -botocore==1.40.40 +botocore==1.40.42 # via # boto3 # s3transfer @@ -57,7 +59,7 @@ contourpy==1.3.3 # via matplotlib coverage[toml]==7.10.7 # via pytest-cov -cryptography==46.0.1 +cryptography==46.0.2 # via paramiko custodian==2025.8.13 # via mp-api (pyproject.toml) @@ -74,16 +76,14 @@ dnspython==2.8.0 # pymongo docutils==0.21.2 # via sphinx -emmet-core[all]==0.84.10 +emmet-core[all]==0.85.0 # via mp-api (pyproject.toml) execnet==2.1.1 # via pytest-xdist executing==2.2.1 # via stack-data filelock==3.19.1 - # via - # mdanalysis - # virtualenv + # via virtualenv filetype==1.2.0 # via mpcontribs-client flake8==7.3.0 @@ -94,12 +94,10 @@ flexcache==0.3 # via pint flexparser==0.4 # via pint -fonttools==4.60.0 +fonttools==4.60.1 # via matplotlib fqdn==1.5.1 # via jsonschema -griddataformats==1.0.2 - # via mdanalysis identify==2.6.14 # via pre-commit idna==3.10 @@ -118,7 +116,7 @@ iniconfig==2.1.0 # via pytest invoke==2.2.0 # via paramiko -ipython==9.5.0 +ipython==9.6.0 # via mpcontribs-client ipython-pygments-lexers==1.1.1 # via ipython @@ -134,7 +132,6 @@ jmespath==1.0.1 # botocore joblib==1.5.2 # via - # mdanalysis # pymatgen # pymatgen-analysis-diffusion # scikit-learn @@ -163,30 +160,19 @@ lazy-loader==0.4 # via scikit-image maggma==0.72.0 # via mp-api (pyproject.toml) -markupsafe==3.0.2 +markupsafe==3.0.3 # via jinja2 matminer==0.9.3 # via robocrys matplotlib==3.10.6 # via # ase - # mdanalysis # pymatgen # seaborn - # solvation-analysis matplotlib-inline==0.1.7 # via ipython mccabe==0.7.0 # via flake8 -mda-xdrlib==0.2.0 - # via mdanalysis -mdanalysis==2.9.0 - # via - # emmet-core - # solvation-analysis - # transport-analysis -mmtf-python==1.1.3 - # via mdanalysis mongomock==4.3.0 # via maggma monotonic==1.6 @@ -208,14 +194,11 @@ mpcontribs-client==5.10.4 # via mp-api (pyproject.toml) mpmath==1.3.0 # via sympy -mrcfile==1.5.4 - # via griddataformats msgpack==1.1.1 # via # bravado # bravado-core # maggma - # mmtf-python # mp-api (pyproject.toml) mypy==1.18.2 # via mp-api (pyproject.toml) @@ -223,7 +206,7 @@ mypy-extensions==1.1.0 # via # mp-api (pyproject.toml) # mypy -narwhals==2.5.0 +narwhals==2.6.0 # via plotly networkx==3.5 # via @@ -236,22 +219,17 @@ numpy==1.26.4 # via # ase # contourpy - # griddataformats # imageio # maggma # matminer # matplotlib - # mdanalysis # monty # mpcontribs-client - # mrcfile # pandas - # patsy # pymatgen # pymatgen-analysis-defects # pymatgen-analysis-diffusion # pymatgen-io-validation - # rdkit # robocrys # scikit-image # scikit-learn @@ -259,10 +237,7 @@ numpy==1.26.4 # seaborn # seekpath # shapely - # solvation-analysis # spglib - # statsmodels - # tidynamics # tifffile orjson==3.11.3 # via @@ -272,39 +247,32 @@ packaging==25.0 # via # lazy-loader # matplotlib - # mdanalysis # mongomock # plotly # pytest # scikit-image # sphinx - # statsmodels palettable==3.3.3 # via pymatgen -pandas==2.3.2 +pandas==2.3.3 # via # maggma # matminer # mpcontribs-client # pymatgen # seaborn - # solvation-analysis - # statsmodels paramiko==4.0.0 # via sshtunnel parso==0.8.5 # via jedi pathspec==0.12.1 # via mypy -patsy==1.0.1 - # via statsmodels pexpect==4.9.0 # via ipython pillow==11.3.0 # via # imageio # matplotlib - # rdkit # scikit-image pint==0.25 # via mpcontribs-client @@ -316,7 +284,6 @@ plotly==6.3.0 # via # mpcontribs-client # pymatgen - # solvation-analysis pluggy==1.6.0 # via # pytest @@ -408,7 +375,6 @@ pytest==8.4.2 # pytest-cov # pytest-mock # pytest-xdist - # solvation-analysis pytest-asyncio==1.2.0 # via mp-api (pyproject.toml) pytest-cov==7.0.0 @@ -442,8 +408,6 @@ pyyaml==6.0.3 # swagger-spec-validator pyzmq==27.1.0 # via maggma -rdkit==2025.3.6 - # via solvation-analysis referencing==0.36.2 # via # jsonschema @@ -492,14 +456,10 @@ scikit-learn==1.7.2 scipy==1.16.2 # via # ase - # griddataformats - # mdanalysis # pymatgen # robocrys # scikit-image # scikit-learn - # solvation-analysis - # statsmodels seaborn==0.13.2 # via pymatgen-analysis-diffusion seekpath==2.1.0 @@ -525,8 +485,6 @@ smart-open==7.3.1 # via mp-api (pyproject.toml) snowballstemmer==3.0.1 # via sphinx -solvation-analysis==0.4.1 - # via emmet-core spglib==2.6.0 # via # pymatgen @@ -550,8 +508,6 @@ sshtunnel==0.4.0 # via maggma stack-data==0.6.3 # via ipython -statsmodels==0.14.5 - # via solvation-analysis swagger-spec-validator==3.0.4 # via # bravado-core @@ -563,26 +519,19 @@ sympy==1.14.0 tabulate==0.9.0 # via pymatgen threadpoolctl==3.6.0 - # via - # mdanalysis - # scikit-learn -tidynamics==1.1.2 - # via transport-analysis -tifffile==2025.9.20 + # via scikit-learn +tifffile==2025.9.30 # via scikit-image tqdm==4.67.1 # via # maggma # matminer - # mdanalysis # mpcontribs-client # pymatgen traitlets==5.14.3 # via # ipython # matplotlib-inline -transport-analysis==0.1.2 - # via emmet-core typeguard==4.4.4 # via inflect types-python-dateutil==2.9.0.20250822 @@ -609,7 +558,7 @@ typing-extensions==4.15.0 # swagger-spec-validator # typeguard # typing-inspection -typing-inspection==0.4.1 +typing-inspection==0.4.2 # via # pydantic # pydantic-settings From 4fa80aeb58b444d0cbc3c2a4a5d955b8abfe9f21 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 3 Oct 2025 11:24:37 -0700 Subject: [PATCH 7/8] backwards + forwards compat --- mp_api/client/core/JANAF_O2_data.json | 1 - mp_api/client/core/utils.py | 58 +- mp_api/client/mprester.py | 8 +- mp_api/client/routes/materials/thermo.py | 8 +- mp_api/client/routes/materials/xas.py | 12 +- tests/materials/test_thermo.py | 7 +- tests/materials/test_xas.py | 10 +- tests/test_mprester.py | 7 +- uv.lock | 971 ++++------------------- 9 files changed, 269 insertions(+), 813 deletions(-) delete mode 100644 mp_api/client/core/JANAF_O2_data.json diff --git a/mp_api/client/core/JANAF_O2_data.json b/mp_api/client/core/JANAF_O2_data.json deleted file mode 100644 index f70e94fb2..000000000 --- a/mp_api/client/core/JANAF_O2_data.json +++ /dev/null @@ -1 +0,0 @@ -{"mu-mu_0K": [0.0, -0.15766752295964667, -0.35716109254410505, -0.4633062592086276, -0.5684747265209704, -0.5725679617587883, -0.6845046823072302, -0.7988365855732343, -0.9153600136580551, -1.0338982557640533, -1.2764843857253183, -1.5256155519745132, -1.7804988878829335, -2.0404658980577506, -2.304982822611666, -2.5736050343764276, -2.8459749660488933, -3.1217816895393757, -3.4007764623761245, -3.6827416348963578, -3.9674927231001944, -4.254892918628172, -4.544805413120827, -4.837112053904078, -5.13170297971957, -5.428488021421295, -5.7273687184475115, -6.028299468011739, -6.3311932102488635, -6.635957703158943, -6.9425981288768055, -7.2509807883238855, -7.561092207949628, -7.872879529978791, -8.186271240950743, -8.501236248056516, -8.817722729947826, -9.135721358781987, -9.4551295282894, -9.775953457031855, -10.098137177953216, -10.421667217502918, -10.746499009321454, -11.072592132757157, -11.399910312866226, -11.728421420412731, -12.058141001801161, -12.389003762132672, -12.720990009294923, -13.05408419688343, -13.388322599841986, -13.723603648327966, -14.059921123779567, -14.397323738264184, -14.735764852568353, -15.075250685253877, -15.415683812185982, -15.757182386038748, -16.099653128385278, -16.44311262205701, -16.787639635503336, -17.13308492324121, -17.47953139942788, -17.826947971254377, -18.175365731529666], "temperature": [0.0, 100.0, 200.0, 250.0, 298.15, 300.0, 350.0, 400.0, 450.0, 500.0, 600.0, 700.0, 800.0, 900.0, 1000.0, 1100.0, 1200.0, 1300.0, 1400.0, 1500.0, 1600.0, 1700.0, 1800.0, 1900.0, 2000.0, 2100.0, 2200.0, 2300.0, 2400.0, 2500.0, 2600.0, 2700.0, 2800.0, 2900.0, 3000.0, 3100.0, 3200.0, 3300.0, 3400.0, 3500.0, 3600.0, 3700.0, 3800.0, 3900.0, 4000.0, 4100.0, 4200.0, 4300.0, 4400.0, 4500.0, 4600.0, 4700.0, 4800.0, 4900.0, 5000.0, 5100.0, 5200.0, 5300.0, 5400.0, 5500.0, 5600.0, 5700.0, 5800.0, 5900.0, 6000.0]} diff --git a/mp_api/client/core/utils.py b/mp_api/client/core/utils.py index d64bae2db..a72058ca6 100644 --- a/mp_api/client/core/utils.py +++ b/mp_api/client/core/utils.py @@ -1,10 +1,12 @@ from __future__ import annotations -from typing import TYPE_CHECKING +import re +from typing import TYPE_CHECKING, Literal import orjson -from emmet.core.mpid_ext import validate_identifier +from emmet.core import __version__ as _EMMET_CORE_VER from monty.json import MontyDecoder +from packaging.version import parse as parse_version from mp_api.client.core.settings import MAPIClientSettings @@ -12,6 +14,34 @@ from monty.json import MSONable +def _compare_emmet_ver( + ref_version: str, op: Literal["==", ">", ">=", "<", "<="] +) -> bool: + """Compare the current emmet-core version to a reference for version guarding. + + Example: + _compare_emmet_ver("0.84.0rc0","<") returns + emmet.core.__version__ < "0.84.0rc0" + + Parameters + ----------- + ref_version : str + A reference version of emmet-core + op : A mathematical operator + """ + op_to_op = {"==": "eq", ">": "gt", ">=": "ge", "<": "lt", "<=": "le"} + return getattr( + parse_version(_EMMET_CORE_VER), + f"__{op_to_op.get(op,op)}__", + )(parse_version(ref_version)) + + +if _compare_emmet_ver("0.85.0", ">="): + from emmet.core.mpid_ext import validate_identifier +else: + validate_identifier = None + + def load_json(json_like: str | bytes, deser: bool = False, encoding: str = "utf-8"): """Utility to load json in consistent manner.""" data = orjson.loads( @@ -20,6 +50,26 @@ def load_json(json_like: str | bytes, deser: bool = False, encoding: str = "utf- return MontyDecoder().process_decoded(data) if deser else data +def _legacy_id_validation(id_list: list[str]) -> list[str]: + """Legacy utility to validate IDs, pre-AlphaID transition. + + This function is temporarily maintained to allow for + backwards compatibility with older versions of emmet, and will + not be preserved. + """ + pattern = "(mp|mvc|mol|mpcule)-.*" + if malformed_ids := { + entry for entry in id_list if re.match(pattern, entry) is None + }: + raise ValueError( + f"{'Entry' if len(malformed_ids) == 1 else 'Entries'}\n" + f" {', '.join(malformed_ids)}\n" + f"{'is' if len(malformed_ids) == 1 else 'are'} not formatted correctly!" + ) + + return id_list + + def validate_ids(id_list: list[str]): """Function to validate material and task IDs. @@ -41,7 +91,9 @@ def validate_ids(id_list: list[str]): # TODO: after the transition to AlphaID in the document models, # The following line should be changed to # return [validate_identifier(idx,serialize=True) for idx in id_list] - return [str(validate_identifier(idx)) for idx in id_list] + if validate_identifier: + return [str(validate_identifier(idx)) for idx in id_list] + return _legacy_id_validation(id_list) def allow_msonable_dict(monty_cls: type[MSONable]): diff --git a/mp_api/client/mprester.py b/mp_api/client/mprester.py index c5a9f0336..50fd53261 100644 --- a/mp_api/client/mprester.py +++ b/mp_api/client/mprester.py @@ -10,7 +10,6 @@ from emmet.core.mpid import MPID, AlphaID from emmet.core.settings import EmmetSettings from emmet.core.tasks import TaskDoc -from emmet.core.types.enums import ThermoType from emmet.core.vasp.calc_types import CalcType from packaging import version from pymatgen.analysis.phase_diagram import PhaseDiagram @@ -24,7 +23,7 @@ from mp_api.client.core import BaseRester, MPRestError from mp_api.client.core.settings import MAPIClientSettings -from mp_api.client.core.utils import load_json, validate_ids +from mp_api.client.core.utils import _compare_emmet_ver, load_json, validate_ids from mp_api.client.routes import GeneralStoreRester, MessagesRester, UserSettingsRester from mp_api.client.routes.materials import ( AbsorptionRester, @@ -59,6 +58,11 @@ from mp_api.client.routes.materials.materials import MaterialsRester from mp_api.client.routes.molecules import MoleculeRester +if _compare_emmet_ver("0.85.0", ">="): + from emmet.core.types.enums import ThermoType +else: + from emmet.core.thermo import ThermoType + if TYPE_CHECKING: from typing import Any, Literal diff --git a/mp_api/client/routes/materials/thermo.py b/mp_api/client/routes/materials/thermo.py index b49f84399..509745efa 100644 --- a/mp_api/client/routes/materials/thermo.py +++ b/mp_api/client/routes/materials/thermo.py @@ -4,12 +4,16 @@ import numpy as np from emmet.core.thermo import ThermoDoc -from emmet.core.types.enums import ThermoType from pymatgen.analysis.phase_diagram import PhaseDiagram from pymatgen.core import Element from mp_api.client.core import BaseRester -from mp_api.client.core.utils import load_json, validate_ids +from mp_api.client.core.utils import _compare_emmet_ver, load_json, validate_ids + +if _compare_emmet_ver("0.85.0", ">="): + from emmet.core.types.enums import ThermoType +else: + from emmet.core.thermo import ThermoType class ThermoRester(BaseRester[ThermoDoc]): diff --git a/mp_api/client/routes/materials/xas.py b/mp_api/client/routes/materials/xas.py index cd4d16477..1b2e28a60 100644 --- a/mp_api/client/routes/materials/xas.py +++ b/mp_api/client/routes/materials/xas.py @@ -9,7 +9,17 @@ from mp_api.client.core.utils import validate_ids if TYPE_CHECKING: - from emmet.core.types.enums import XasEdge, XasType + from mp_api.client.core.utils import _compare_emmet_ver + + if _compare_emmet_ver("0.85.0", ">="): + from emmet.core.types.enums import XasEdge, XasType + else: + from emmet.core.xas import ( + Edge as XasEdge, + ) + from emmet.core.xas import ( + Type as XasType, + ) class XASRester(BaseRester[XASDoc]): diff --git a/tests/materials/test_thermo.py b/tests/materials/test_thermo.py index 9db613f8b..1a4a0b38b 100644 --- a/tests/materials/test_thermo.py +++ b/tests/materials/test_thermo.py @@ -2,10 +2,15 @@ from core_function import client_search_testing import pytest -from emmet.core.types.enums import ThermoType from pymatgen.analysis.phase_diagram import PhaseDiagram from mp_api.client.routes.materials.thermo import ThermoRester +from mp_api.client.core.utils import _compare_emmet_ver + +if _compare_emmet_ver("0.85.0", ">="): + from emmet.core.types.enums import ThermoType +else: + from emmet.core.thermo import ThermoType @pytest.fixture diff --git a/tests/materials/test_xas.py b/tests/materials/test_xas.py index 980e5d9d4..d461f0a04 100644 --- a/tests/materials/test_xas.py +++ b/tests/materials/test_xas.py @@ -2,10 +2,18 @@ from core_function import client_search_testing import pytest -from emmet.core.types.enums import XasEdge, XasType from pymatgen.core.periodic_table import Element from mp_api.client.routes.materials.xas import XASRester +from mp_api.client.core.utils import _compare_emmet_ver + +if _compare_emmet_ver("0.85.0", ">="): + from emmet.core.types.enums import XasEdge, XasType +else: + from emmet.core.xas import ( + Type as XasType, + Edge as XasEdge, + ) @pytest.fixture diff --git a/tests/test_mprester.py b/tests/test_mprester.py index 0ac7040cf..0cc9d271d 100644 --- a/tests/test_mprester.py +++ b/tests/test_mprester.py @@ -6,7 +6,6 @@ import numpy as np import pytest from emmet.core.tasks import TaskDoc -from emmet.core.types.enums import ThermoType from emmet.core.vasp.calc_types import CalcType from pymatgen.analysis.phase_diagram import PhaseDiagram from pymatgen.analysis.pourbaix_diagram import IonEntry, PourbaixDiagram, PourbaixEntry @@ -32,6 +31,12 @@ from mp_api.client import MPRester from mp_api.client.core.client import MPRestError from mp_api.client.core.settings import MAPIClientSettings +from mp_api.client.core.utils import _compare_emmet_ver + +if _compare_emmet_ver("0.85.0", ">="): + from emmet.core.types.enums import ThermoType +else: + from emmet.core.thermo import ThermoType @pytest.fixture() diff --git a/uv.lock b/uv.lock index 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