diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 47b85d654..f0bd64777 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -58,10 +58,6 @@ jobs: env: SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} - - name: Run mypy - if: ${{ !contains(matrix.environment, 'examples') }} - run: pixi run -e ${{ matrix.environment }} run_mypy - - name: Run tests if: ${{ !contains(matrix.environment, 'examples') }} run: pixi run -e ${{ matrix.environment }} run_tests diff --git a/openff/interchange/_annotations.py b/openff/interchange/_annotations.py index 43c051a54..64b64db31 100644 --- a/openff/interchange/_annotations.py +++ b/openff/interchange/_annotations.py @@ -3,9 +3,11 @@ from typing import Annotated, Any import numpy +from pydantic_core import core_schema, CoreSchema from annotated_types import Gt -from openff.toolkit import Quantity +from openff.units import Quantity from pydantic import ( + GetCoreSchemaHandler, AfterValidator, BeforeValidator, ValidationInfo, @@ -124,23 +126,38 @@ def quantity_json_serializer( } -# Pydantic v2 likes to marry validators and serializers to types with Annotated -# https://docs.pydantic.dev/latest/concepts/validators/#annotated-validators -_Quantity = Annotated[ - Quantity, - WrapValidator(quantity_validator), - WrapSerializer(quantity_json_serializer), -] +class _Quantity(Quantity): + @classmethod + def __get_pydantic_core_schema__( + cls, + source_type: Any, + handler: GetCoreSchemaHandler, + ) -> CoreSchema: + python_schema = core_schema.with_info_wrap_validator_function( + function=quantity_validator, + schema=core_schema.any_schema(), + ) + serialization_schema = core_schema.wrap_serializer_function_ser_schema( + function=quantity_json_serializer, + schema=core_schema.any_schema(), + ) + + return core_schema.json_or_python_schema( + python_schema=python_schema, + json_schema=python_schema, + serialization=serialization_schema, + ) + _DimensionlessQuantity = Annotated[ - Quantity, + _Quantity, WrapValidator(quantity_validator), AfterValidator(_is_dimensionless), WrapSerializer(quantity_json_serializer), ] _DistanceQuantity = Annotated[ - Quantity, + _Quantity, WrapValidator(quantity_validator), AfterValidator(_is_distance), WrapSerializer(quantity_json_serializer), @@ -149,7 +166,7 @@ def quantity_json_serializer( _LengthQuantity = _DistanceQuantity _VelocityQuantity = Annotated[ - Quantity, + _Quantity, WrapValidator(quantity_validator), AfterValidator(_is_velocity), WrapSerializer(quantity_json_serializer), @@ -163,28 +180,28 @@ def quantity_json_serializer( ] _TemperatureQuantity = Annotated[ - Quantity, + _Quantity, WrapValidator(quantity_validator), AfterValidator(_is_temperature), WrapSerializer(quantity_json_serializer), ] _DegreeQuantity = Annotated[ - Quantity, + _Quantity, WrapValidator(quantity_validator), AfterValidator(_is_degree), WrapSerializer(quantity_json_serializer), ] _ElementaryChargeQuantity = Annotated[ - Quantity, + _Quantity, WrapValidator(quantity_validator), AfterValidator(_is_elementary_charge), WrapSerializer(quantity_json_serializer), ] _kJMolQuantity = Annotated[ - Quantity, + _Quantity, WrapValidator(quantity_validator), AfterValidator(_is_kj_mol), WrapSerializer(quantity_json_serializer), @@ -209,7 +226,7 @@ def _duck_to_nanometer(value: Any): _PositionsQuantity = Annotated[ - Quantity, + _Quantity, WrapValidator(quantity_validator), AfterValidator(_is_nanometer), AfterValidator(_is_positions_shape), @@ -246,7 +263,7 @@ def _unwrap_list_of_openmm_quantities(value: Any): _BoxQuantity = Annotated[ - Quantity, + _Quantity, WrapValidator(quantity_validator), AfterValidator(_is_distance), AfterValidator(_is_box_shape), diff --git a/openff/interchange/pydantic.py b/openff/interchange/pydantic.py index d81ebf7bd..41190f46e 100644 --- a/openff/interchange/pydantic.py +++ b/openff/interchange/pydantic.py @@ -14,7 +14,7 @@ class _BaseModel(BaseModel): ) def model_dump(self, **kwargs) -> dict[str, Any]: - return super().model_dump(serialize_as_any=True, **kwargs) + return super().model_dump(**kwargs) def model_dump_json(self, **kwargs) -> str: - return super().model_dump_json(serialize_as_any=True, **kwargs) + return super().model_dump_json(**kwargs) diff --git a/pixi.lock b/pixi.lock index dbfd09e81..d3d79a79c 100644 --- a/pixi.lock +++ b/pixi.lock @@ -12,10 +12,10 @@ environments: linux-64: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.6.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.13.2-py311h0281608_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.13.3-py311h55b9665_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.7.0-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.12.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.12.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-25.1.0-py311h49ec1c0_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda @@ -37,12 +37,12 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_8.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.6-hb03c661_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2025.11.12-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.1.4-hbd8a1cb_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-6.2.4-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2025.11.12-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.1.4-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.0.0-py311h03d9500_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.4.4-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.3.1-pyh8f84b5b_1.conda @@ -92,7 +92,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/gsl-2.7-he838d99_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/gxx_impl_linux-64-13.4.0-h6a38259_16.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gxx_linux-64-13.4.0-hcc8e272_17.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.3.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-1.14.6-mpi_openmpi_h106f004_4.conda @@ -107,7 +107,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/intermol-0.1.2-pyhd8ed1ab_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.1.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.8.0-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.9.0-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda @@ -117,9 +117,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.13.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.0.0-pyhcf101f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.25.1-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda - 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