diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index d8773d4..fb22701 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -32,6 +32,9 @@ jobs: - py312pint25openmm - py313pint25openmm - py314pint25openmm + - py312pydantic + - py313pydantic + - py314pydantic steps: - uses: actions/checkout@v7 diff --git a/.github/workflows/ci_pypi.yaml b/.github/workflows/ci_pypi.yaml index dd5ee4b..65b5322 100644 --- a/.github/workflows/ci_pypi.yaml +++ b/.github/workflows/ci_pypi.yaml @@ -14,7 +14,7 @@ defaults: jobs: test: - name: 📦=${{ matrix.install-source }}, 💻=${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 🍺=${{ matrix.pint-version }}, ⚛️=${{ matrix.openmm }} + name: 📦=${{ matrix.install-source }}, 💻=${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 🍺=${{ matrix.pint-version }}, ⚛️==${{ matrix.openmm }}, 🤓=${{ matrix.pydantic }} runs-on: ${{ matrix.os }} strategy: matrix: @@ -23,6 +23,7 @@ jobs: openmm: ["true", "false"] python-version: ["3.12", "3.13", "3.14"] pint-version: ["0.24", "0.25"] + pydantic: ["true", "false"] env: PYTEST_ARGS: -v -n auto @@ -72,6 +73,10 @@ jobs: pint~=${{ matrix.pint-version }} \ -e ."[test,typing]" downstream_dummy/ + - name: Optionally install Pydantic from PyPI + if: ${{ matrix.install-source == 'pypi' && matrix.pydantic == 'true' }} + run: pip install "pydantic ==2.13.*" + - name: Optionally install OpenMM from PyPI if: ${{ matrix.install-source == 'pypi' && matrix.openmm == 'true' }} run: pip install "openmm ~=8.3" diff --git a/docs/releasehistory.md b/docs/releasehistory.md index 0916c4a..9a25e72 100644 --- a/docs/releasehistory.md +++ b/docs/releasehistory.md @@ -11,13 +11,19 @@ Please note that all releases prior to a version 1.0.0 are considered pre-releas ## 0.4.0 +### Behavior changes + +* #148 Switches version handling from `versioningit` to `setuptools-scm` +* #174 Drops support for Python 3.11 +* #178 Define Pydantic schema on `Quantity` + +# Other improvements + * #137 Add some NMR-related units * #138 Support PEP 639 * #143 Updates how some data files are packaged -* #148 Switches version handling from `versioningit` to `setuptools-scm` * #149 Runs tests with Python 3.14 * #150 Runs tests with Pint 0.25 -* #174 Drops support for Python 3.11 ## 0.3.1 diff --git a/openff/units/_tests/test_pydantic.py b/openff/units/_tests/test_pydantic.py new file mode 100644 index 0000000..cb53492 --- /dev/null +++ b/openff/units/_tests/test_pydantic.py @@ -0,0 +1,97 @@ +import numpy +import pytest + +from openff.units import Quantity, unit + +pydantic = pytest.importorskip("pydantic") + + +def test_model_definition(): + """Just define a Pydantic model, which will crash if the schema is bad.""" + + class MyModel(pydantic.BaseModel): + x: Quantity + + +@pytest.mark.parametrize( + "value", + [ + 1.0 * unit.angstrom, + Quantity("1.0 angstrom"), + "1.0 angstrom", + {"magnitude": 1.0, "units": "angstrom"}, + ], +) +def test_basic_field_validation(value): + class MyModel(pydantic.BaseModel): + x: Quantity + + stored_value = MyModel(x=value).x + + assert str(stored_value.units) == "angstrom" + assert stored_value.m_as("angstrom") == 1.0 + + +@pytest.mark.parametrize("serialize_with", ["python", "json"]) +def test_model_roundtrip(serialize_with): + """Test that a model can be round-tripped in Python.""" + + class MyModel(pydantic.BaseModel): + x: Quantity + y: Quantity + z: Quantity + + model = MyModel( + x=1.0 * unit.angstrom, + y=[2, 3] * unit.amu, + z={"magnitude": 299.99, "units": "kelvin"}, + ) + + match serialize_with: + case "json": + model_as_json = model.model_dump_json() + new_model = MyModel.model_validate_json(model_as_json) + case "python": + model_as_dict = model.model_dump() + new_model = MyModel.model_validate(model_as_dict) + + assert new_model.x == Quantity(1.0, unit.angstrom), model.model_dump_json() + assert (new_model.y == Quantity([2, 3], unit.amu)).all() + assert type(new_model.y.m) is not list + assert type(new_model.y.m) is numpy.ndarray + assert new_model.z == Quantity(299.99, unit.kelvin) + + +@pytest.mark.parametrize("serialize_with", ["python", "json"]) +def test_different_iterables(serialize_with): + class MyModel(pydantic.BaseModel): + a: Quantity + b: Quantity + c: Quantity + + model = MyModel( + a=(300.0, 300.1) * unit.kelvin, + b=[12.011, 1.008, 1.008, 0.0] * unit.amu, + c=4.0 * numpy.eye(3) * unit.angstrom, + ) + + match serialize_with: + case "json": + model_as_json = model.model_dump_json() + new_model = MyModel.model_validate_json(model_as_json) + case "python": + model_as_dict = model.model_dump() + new_model = MyModel.model_validate(model_as_dict) + + assert new_model.a.shape == (2,) + assert new_model.b.shape == (4,) + assert new_model.c.shape == (3, 3) + + assert str(new_model.a.units) == "kelvin" + assert str(new_model.b.units) == "unified_atomic_mass_unit" + assert str(new_model.c.units) == "angstrom" + + assert new_model.a[1].m == 300.1 + assert new_model.b[0].m == 12.011 + assert new_model.b[-1].m == 0.0 + assert new_model.c[2, 2].m == 4.0 diff --git a/openff/units/units.py b/openff/units/units.py index 9dd4f6f..f614bde 100644 --- a/openff/units/units.py +++ b/openff/units/units.py @@ -2,21 +2,34 @@ Core classes for OpenFF Units """ +from __future__ import annotations + +import json import uuid import warnings -from typing import TYPE_CHECKING +from typing import TYPE_CHECKING, Any +import numpy # possible to make this optional? import pint from openff.utilities import requires_package from pint import Measurement as _Measurement from pint import Quantity as _Quantity from pint import Unit as _Unit +from pint.facets.plain.quantity import PlainQuantity as PintQuantity from openff.units.utilities import get_defaults_path if TYPE_CHECKING: import openmm.unit +try: + from pydantic import GetCoreSchemaHandler + from pydantic_core import core_schema + + has_pydantic = True +except ImportError: + has_pydantic = False + __all__ = ( "DEFAULT_UNIT_REGISTRY", "Measurement", @@ -32,7 +45,120 @@ class Unit(pint.UnitRegistry.Unit): pass -class Quantity(pint.UnitRegistry.Quantity): +if has_pydantic: + + class _QuantityMixin: + @classmethod + def serialize( + cls, + v: PintQuantity, + info: core_schema.SerializationInfo | None = None, + ) -> dict | str | PintQuantity: + to_json = info is not None and info.mode_is_json() + + if to_json: + magnitude = v.magnitude + + # storing numpy arrays natively works fine in memory in Python, + # but must be list-ified when serializing to JSON. + if isinstance(magnitude, numpy.ndarray): + magnitude = v.magnitude.tolist() + + # TODO: I think this is necessary for handling unit-wrapped arrays, but it is + # not so performant. Scalar quantities can be directly serialized to much + # shorter strings + return json.dumps( + { + "magnitude": magnitude, + "units": str(v.units), + } + ) + + return { + "magnitude": v.magnitude, + "units": str(v.units), + } + + @classmethod + def validate( + cls, + v: dict | str | PintQuantity, + ): + if isinstance(v, Quantity): + return v + elif isinstance(v, str): + # TODO: A significant wart is that we have to try to guess whether the string is a + # JSON-serialized quantity or a simple string representation of a quantity. + # For example: input of "0.9 nanometer" can be passed directly to the + # Quantity constructor, but "{"magnitude": 0.9, "units": "nanometer"}" cannot + # as it needs to be unwrapped. A better solution would require a better way + # of serializing unit-wrapped arrays to JSON + if "{" in v: + deserialized = json.loads(v) + return Quantity( + deserialized["magnitude"], + deserialized["units"], + ) + else: + return Quantity(v) + elif isinstance(v, dict): + return Quantity(v["magnitude"], v["units"]) + else: + # this cannot be accessed with the current core_schema definition - the types of + # the `v` argument to this method **happen** to be identical to the supported types + # in the core_schema. If **either** is changed, this clause may be hit + raise ValueError(f"Invalid type {type(v)} for Quantity") + + @classmethod + def __get_pydantic_core_schema__( + cls, + source_type: Any, + handler: GetCoreSchemaHandler, + ) -> core_schema.CoreSchema: + + validate_schema = core_schema.chain_schema( + [ + core_schema.union_schema( + [ + core_schema.is_instance_schema(PintQuantity), + core_schema.str_schema(), + core_schema.dict_schema(), + # any other types that could be accepted by a quantity field? + ] + ), + core_schema.no_info_plain_validator_function(cls.validate), + ] + ) + + validate_json_schema = core_schema.chain_schema( + [ + core_schema.union_schema( + [ + core_schema.str_schema(coerce_numbers_to_str=True), + core_schema.dict_schema(), + ] + ), + core_schema.no_info_plain_validator_function(cls.validate), + ] + ) + + serialize_schema = core_schema.plain_serializer_function_ser_schema( + cls.serialize, + info_arg=True, + ) + + return core_schema.json_or_python_schema( + json_schema=validate_json_schema, + python_schema=validate_schema, + serialization=serialize_schema, + ) +else: + + class _QuantityMixin: + pass + + +class Quantity(_QuantityMixin, PintQuantity): """A value with associated units.""" def __dask_tokenize__(self): @@ -45,7 +171,7 @@ def _dask_finalize(results, func, args, units): @requires_package("openmm") -def _to_openmm(self) -> "openmm.unit.Quantity": +def _to_openmm(self) -> openmm.unit.Quantity: """Convert the quantity to an ``openmm.unit.Quantity``. Returns @@ -84,10 +210,18 @@ class UnitRegistry(pint.UnitRegistry): Quantity: type[_Quantity] = DEFAULT_UNIT_REGISTRY.Quantity Measurement: type[_Measurement] = DEFAULT_UNIT_REGISTRY.Measurement -pint.set_application_registry(DEFAULT_UNIT_REGISTRY) - Quantity.to_openmm = _to_openmm # type: ignore[attr-defined] +if has_pydantic: + # Re-attach the Pydantic magic to our new Quantity class, which itself was + # dynamically created by Pint's magic (and lost these methods in the process). + Quantity.__get_pydantic_core_schema__ = _QuantityMixin.__get_pydantic_core_schema__ # type: ignore[attr-defined] + Quantity.validate = _QuantityMixin.validate # type: ignore[attr-defined] + Quantity.serialize = _QuantityMixin.serialize # type: ignore[attr-defined] + + +pint.set_application_registry(DEFAULT_UNIT_REGISTRY) + with warnings.catch_warnings(): warnings.simplefilter("ignore") Quantity([]) diff --git a/pixi.lock b/pixi.lock index d8409ac..5de5750 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,7 +1,16 @@ version: 7 platforms: - 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annotated-types>=0.6.0 + - pydantic-core==2.46.4 + - typing-extensions>=4.14.1 + - typing-inspection>=0.4.2 + - email-validator>=2.0.0 ; extra == 'email' + - tzdata ; python_full_version >= '3.9' and sys_platform == 'win32' and extra == 'timezone' + requires_python: '>=3.9' diff --git a/pixi.toml b/pixi.toml index 40237d2..131d99c 100644 --- a/pixi.toml +++ b/pixi.toml @@ -22,13 +22,16 @@ uncertainties = "*" openff-units = { path = ".", editable = true} openff-units-downstream-dummy = { path = "downstream_dummy/" } +[feature.pydantic.pypi-dependencies] +pydantic = "==2.13.*" + [feature.test.dependencies] pytest = "*" pytest-cov = "*" pytest-xdist = "*" pytest-randomly = "*" -[feature.typing.dependencies] +[feature.typing.pypi-dependencies] mypy = "*" types-setuptools = "*" @@ -68,3 +71,6 @@ py314pint25 = [ "py314", "test", "typing", "pint25" ] py312pint25openmm = [ "py312", "test", "typing", "pint25", "openmm" ] py313pint25openmm = [ "py313", "test", "typing", "pint25", "openmm" ] py314pint25openmm = [ "py314", "test", "typing", "pint25", "openmm" ] +py312pydantic = [ "py312", "test", "typing", "pydantic", "pint25" ] +py313pydantic = [ "py313", "test", "typing", "pydantic", "pint25" ] +py314pydantic = [ "py314", "test", "typing", "pydantic", "pint25" ] diff --git a/pyproject.toml b/pyproject.toml index 5d1008f..2b32e92 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,6 +24,7 @@ dependencies = [ "openff-utilities>=0.1.3", "pint>=0.24,<0.26", ] +optional-dependencies.pydantic = [ "pydantic==2.13.*" ] optional-dependencies.test = [ "pytest", "pytest-cov",