Use Pydantic v2 API

openforcefield · Nov 4, 2024 · 0d863a3 · 0d863a3
1 parent 85ed3b6
commit 0d863a3
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Showing 9 changed files with 19 additions and 55 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -18,7 +18,7 @@ jobs:
 
   test:
 
-    name: 💻 ${{ matrix.os }}, 🐍 ${{ matrix.python-version }}, 👀 ${{ matrix.openeye }}, pymbar ${{ matrix.pymbar-version }}, Pydantic ${{ matrix.pydantic-version }}, OpenMM ${{ matrix.openmm-version }}
+    name: 💻 ${{ matrix.os }}, 🐍 ${{ matrix.python-version }}, 👀 ${{ matrix.openeye }}, pymbar ${{ matrix.pymbar-version }}, OpenMM ${{ matrix.openmm-version }}
     runs-on: ${{ matrix.os }}
 
     env:
@@ -35,8 +35,6 @@ jobs:
           - "3.11"
         pymbar-version:
           - "3.1"
-        pydantic-version:
-          - "2"
         openmm-version:
           - "8"
         openeye:
@@ -54,7 +52,6 @@ jobs:
           create-args: >-
             python=${{ matrix.python-version }}
             pymbar=${{ matrix.pymbar-version }}
-            pydantic=${{ matrix.pydantic-version }}
             openmm=${{ matrix.openmm-version }}
 
       - name: Install OpenEye

diff --git a/openff/evaluator/_pydantic.py b/openff/evaluator/_pydantic.py
diff --git a/openff/evaluator/_tests/test_datasets/test_curation/test_filtering.py b/openff/evaluator/_tests/test_datasets/test_curation/test_filtering.py
@@ -4,8 +4,8 @@
 import pandas
 import pytest
 from openff.units import unit
+from pydantic import ValidationError
 
-from openff.evaluator._pydantic import ValidationError
 from openff.evaluator.datasets import (
     MeasurementSource,
     PhysicalPropertyDataSet,

diff --git a/openff/evaluator/datasets/curation/components/components.py b/openff/evaluator/datasets/curation/components/components.py
@@ -3,8 +3,8 @@
 from typing import overload
 
 import pandas
+from pydantic import BaseModel
 
-from openff.evaluator._pydantic import BaseModel
 from openff.evaluator.datasets import PhysicalPropertyDataSet
 
 logger = logging.getLogger(__name__)

diff --git a/openff/evaluator/datasets/curation/components/conversion.py b/openff/evaluator/datasets/curation/components/conversion.py
@@ -3,25 +3,17 @@
 
 import functools
 import logging
-from typing import TYPE_CHECKING, Union
+from typing import Union
 
 import pandas
+from pydantic import Field, conint
 from typing_extensions import Literal
 
-from openff.evaluator._pydantic import Field
 from openff.evaluator.datasets.curation.components import (
     CurationComponent,
     CurationComponentSchema,
 )
 
-if TYPE_CHECKING:
-    conint = int
-    PositiveInt = int
-    PositiveFloat = float
-
-else:
-    from openff.evaluator._pydantic import conint
-
 logger = logging.getLogger(__name__)
 
 

diff --git a/openff/evaluator/datasets/curation/components/filtering.py b/openff/evaluator/datasets/curation/components/filtering.py
@@ -2,15 +2,24 @@
 import itertools
 import logging
 from collections import defaultdict
-from typing import TYPE_CHECKING, Dict, List, Optional, Tuple, Union
+from typing import Dict, List, Optional, Tuple, Union
 
 import numpy
 import pandas
 from openff.units import unit
+from pydantic import (
+    Field,
+    PositiveFloat,
+    PositiveInt,
+    confloat,
+    conint,
+    constr,
+    root_validator,
+    validator,
+)
 from scipy.optimize import linear_sum_assignment
 from typing_extensions import Literal
 
-from openff.evaluator._pydantic import Field, root_validator, validator
 from openff.evaluator.datasets.curation.components import (
     CurationComponent,
     CurationComponentSchema,
@@ -24,21 +33,6 @@
     analyse_functional_groups,
 )
 
-if TYPE_CHECKING:
-    conint = int
-    confloat = float
-    PositiveInt = int
-    PositiveFloat = float
-
-else:
-    from openff.evaluator._pydantic import (
-        PositiveFloat,
-        PositiveInt,
-        confloat,
-        conint,
-        constr,
-    )
-
 logger = logging.getLogger(__name__)
 
 ComponentEnvironments = List[List[ChemicalEnvironment]]

diff --git a/openff/evaluator/datasets/curation/components/selection.py b/openff/evaluator/datasets/curation/components/selection.py
@@ -5,9 +5,9 @@
 
 import numpy
 import pandas
+from pydantic import BaseModel, Field, PositiveInt, conlist, validator
 from typing_extensions import Literal
 
-from openff.evaluator._pydantic import BaseModel, Field, conlist, validator
 from openff.evaluator.datasets.curation.components import (
     CurationComponent,
     CurationComponentSchema,
@@ -28,16 +28,11 @@
 PropertyType = Tuple[str, int]
 
 if TYPE_CHECKING:
-    PositiveInt = int
-
     try:
         from openeye.oegraphsim import OEFingerPrint
     except ImportError:
         OEFingerPrint = None
 
-else:
-    from openff.evaluator._pydantic import PositiveInt
-
 
 class State(BaseModel):
     temperature: float = Field(..., description="The temperature (K) of interest.")

diff --git a/openff/evaluator/datasets/curation/components/thermoml.py b/openff/evaluator/datasets/curation/components/thermoml.py
@@ -8,9 +8,9 @@
 
 import pandas
 import requests
+from pydantic import Field, HttpUrl
 from typing_extensions import Literal
 
-from openff.evaluator._pydantic import Field, HttpUrl
 from openff.evaluator.datasets.curation.components import (
     CurationComponent,
     CurationComponentSchema,

diff --git a/openff/evaluator/datasets/curation/workflow.py b/openff/evaluator/datasets/curation/workflow.py
@@ -3,8 +3,8 @@
 
 import numpy
 import pandas
+from pydantic import BaseModel, Field
 
-from openff.evaluator._pydantic import BaseModel, Field
 from openff.evaluator.datasets import PhysicalPropertyDataSet
 from openff.evaluator.datasets.curation.components import CurationComponent
 from openff.evaluator.datasets.curation.components.conversion import (