From ebb328b7e06fa09e4499ce7dc9ea0e91b981685e Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 10 Nov 2023 14:11:32 -0600 Subject: [PATCH 1/8] REF: Refactor `Quantity` to leverage generics Co-authored-by: Josh A. Mitchell --- devtools/conda-envs/test_env.yaml | 1 + openff/units/units.py | 50 +++++++++++++++++++++---------- 2 files changed, 35 insertions(+), 16 deletions(-) diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index 8602cb6..250ead2 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -7,6 +7,7 @@ dependencies: - pip - numpy - pint + - pydantic - openff-utilities >=0.1.3 # Tests diff --git a/openff/units/units.py b/openff/units/units.py index 9858baf..c5628ab 100644 --- a/openff/units/units.py +++ b/openff/units/units.py @@ -1,20 +1,22 @@ """ Core classes for OpenFF Units """ +from __future__ import annotations + import uuid -import warnings -from typing import TYPE_CHECKING +from typing import TYPE_CHECKING, Any, Union import pint +import pydantic.v1 as pydantic 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 openff.units.utilities import get_defaults_path if TYPE_CHECKING: from openmm.unit import Quantity as OpenMMQuantity + from openmm.unit import Unit as OpenMMUnit __all__ = [ "DEFAULT_UNIT_REGISTRY", @@ -30,16 +32,37 @@ class Unit(pint.UnitRegistry.Unit): pass -class Quantity(pint.UnitRegistry.Quantity): - """A value with associated units.""" +class Quantity[float_or_array, unit](pydantic.BaseModel): + pint: Any # pint.Quantity - def __dask_tokenize__(self): - return uuid.uuid4().hex + class Config: + arbitrary_types_allowed = True - @staticmethod - def _dask_finalize(results, func, args, units): - values = func(results, *args) - return Quantity(values, units) + def value_in_unit(self, openmm_unit: Union[str, "OpenMMUnit"]) -> float: + pass + return self.to_openmm().value_in_unit(openmm_unit) + + def to_openmm(): + pass + # keep this implementation + + class Config: + arbitrary_types_allowed = True + + def __init__(self, value, unit, *args, **kwargs): + super().__init__( + pint=pint.Quantity(value, unit), + *args, + **kwargs, + ) + + def __getattr__(self, name: str): + return self.pint.__getattribute__(name) + + @classmethod + def __class_getitem__(cls, item: tuple): + print(item) + return super().__class_getitem__(item) @requires_package("openmm") @@ -77,13 +100,8 @@ class UnitRegistry(pint.UnitRegistry): DEFAULT_UNIT_REGISTRY = UnitRegistry(get_defaults_path()) Unit: _Unit = DEFAULT_UNIT_REGISTRY.Unit # type: ignore[no-redef] -Quantity: _Quantity = DEFAULT_UNIT_REGISTRY.Quantity # type: ignore[no-redef] Measurement: _Measurement = DEFAULT_UNIT_REGISTRY.Measurement # type: ignore pint.set_application_registry(DEFAULT_UNIT_REGISTRY) Quantity.to_openmm = _to_openmm # type: ignore[attr-defined] - -with warnings.catch_warnings(): - warnings.simplefilter("ignore") - Quantity([]) From bf2d26521e46000fb3dcaf2c9f0bdfa85ca55fb7 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Wed, 20 Dec 2023 09:28:16 -0600 Subject: [PATCH 2/8] TST: Fix OpenMM being optional in tests --- openff/units/tests/test_openmm.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openff/units/tests/test_openmm.py b/openff/units/tests/test_openmm.py index 17ccc64..0d54bf5 100644 --- a/openff/units/tests/test_openmm.py +++ b/openff/units/tests/test_openmm.py @@ -50,6 +50,8 @@ class openmm_unit: # type: ignore[no-redef] dimensionless = 1 second = 1 kelvin = 1 + kilogram = 1 + ampere = 1 openmm_quantitites = [] pint_quantities = [] @@ -180,8 +182,6 @@ def test_openmm_unit_constants(self, from_openff_quantity, to_openmm_quantity): @skip_if_missing("openmm.unit") class TestEnsureType: - from openmm import unit as openmm_unit - from openff.units import unit @pytest.mark.parametrize( From bdd7cbc9c083c8a54ecb99687330251b45486be7 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Wed, 20 Dec 2023 11:03:39 -0600 Subject: [PATCH 3/8] FIX: Work around `Quantity` no longer subclassing `pint.Quantity` --- openff/units/openmm.py | 7 ++++--- openff/units/tests/test_units.py | 6 +++--- 2 files changed, 7 insertions(+), 6 deletions(-) diff --git a/openff/units/openmm.py b/openff/units/openmm.py index 2880758..0253e54 100644 --- a/openff/units/openmm.py +++ b/openff/units/openmm.py @@ -5,6 +5,7 @@ import operator as op from typing import TYPE_CHECKING, List, Literal, Union +import pint from openff.utilities import has_package, requires_package from openff.units.exceptions import ( @@ -211,7 +212,7 @@ def to_openmm_inner(quantity) -> "openmm_unit.Quantity": return value * openmm_unit_ - assert isinstance(quantity, Quantity) + assert isinstance(quantity, (Quantity, pint.Quantity)), type(quantity) try: return to_openmm_inner(quantity) @@ -232,7 +233,7 @@ def _ensure_openmm_quantity( raise ValueError( f"Failed to process input of type {type(unknown_quantity)}." ) - elif isinstance(unknown_quantity, Quantity): + elif isinstance(unknown_quantity, (Quantity, pint.Quantity)): return to_openmm(unknown_quantity) else: from openmm import unit as openmm_unit @@ -251,7 +252,7 @@ def _ensure_openmm_quantity( def _ensure_openff_quantity( unknown_quantity: Union[Quantity, "openmm_unit.Quantity"] ) -> Quantity: - if isinstance(unknown_quantity, Quantity): + if isinstance(unknown_quantity, (Quantity, pint.Quantity)): return unknown_quantity elif "openmm" in str(type(unknown_quantity)): from openmm import unit as openmm_unit diff --git a/openff/units/tests/test_units.py b/openff/units/tests/test_units.py index b07cad2..5d62334 100644 --- a/openff/units/tests/test_units.py +++ b/openff/units/tests/test_units.py @@ -3,7 +3,7 @@ import pytest from openff.utilities.testing import skip_if_missing -from openff.units import unit +from openff.units import Quantity, unit class TestQuantity: @@ -15,7 +15,7 @@ def test_to_openmm_method(self): """ from openmm import unit as openmm_unit - quantity = unit.Quantity(0.5, "nanometer") + quantity = Quantity(0.5, "nanometer") converted = quantity.to_openmm() assert converted == openmm_unit.Quantity(0.5, openmm_unit.nanometer) @@ -75,7 +75,7 @@ class TestCompChemUnits: ], ) def test_parse_molar_units_string(self, shorthand_string, full_string): - assert unit.Quantity(shorthand_string) == unit.Quantity(full_string) + assert Quantity(shorthand_string) == Quantity(full_string) def test_timestep_creation(self): # basic sanity check, can I make the unit and does it serialize From e9e5fb3fa6ce4a35d13ef6d28b81d8b1e398577f Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 19 Jan 2024 15:23:45 -0600 Subject: [PATCH 4/8] Allow `unit=None` by default The `pint.Quantity` constructor can take in values like `pint.Quantity("1 nanometer")` in which there is no explicit unit. --- openff/units/units.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openff/units/units.py b/openff/units/units.py index c5628ab..af018b9 100644 --- a/openff/units/units.py +++ b/openff/units/units.py @@ -49,7 +49,7 @@ def to_openmm(): class Config: arbitrary_types_allowed = True - def __init__(self, value, unit, *args, **kwargs): + def __init__(self, value, unit=None, *args, **kwargs): super().__init__( pint=pint.Quantity(value, unit), *args, From b22e0099bcca6043cb4b493f42dc6d4f04c1a08f Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 19 Jan 2024 15:53:33 -0600 Subject: [PATCH 5/8] MAINT: Update supported upstreams --- .github/workflows/ci.yaml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 26ad8f2..cef127c 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -14,15 +14,15 @@ defaults: jobs: test: - name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, OpenMM=${{ matrix.openmm }} + name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, OpenMM=${{ matrix.openmm }}, Pint=${{ matrix.pint-version }} runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: os: [macOS-latest, ubuntu-latest] openmm: ["true", "false"] - python-version: ["3.9", "3.10", "3.11", "3.12"] - pint-version: ["0.21", "0.22"] + python-version: ["3.12"] + pint-version: ["0.22", "0.23"] env: CI_OS: ${{ matrix.os }} From c3e149bb3d1dee7bb7519833aa2a8da6395fbe89 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 19 Jan 2024 16:08:27 -0600 Subject: [PATCH 6/8] MAINT: Use Python 3.12 for linters --- .pre-commit-config.yaml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 052585d..7d5bf89 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,5 +1,7 @@ ci: autoupdate_schedule: "monthly" +default_language_version: + python: python3.12 repos: - repo: https://github.com/psf/black From dd8b34ee822d90a0c06a04ee7a0c5fefe2ae350b Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 19 Jan 2024 16:24:06 -0600 Subject: [PATCH 7/8] FIX: Work around incomplete `__mult__` behavior --- openff/units/_tests/test_openmm.py | 26 +++++++++++++------------- openff/units/openmm.py | 10 +++++----- openff/units/units.py | 3 +++ 3 files changed, 21 insertions(+), 18 deletions(-) diff --git a/openff/units/_tests/test_openmm.py b/openff/units/_tests/test_openmm.py index 0d54bf5..0aa4db2 100644 --- a/openff/units/_tests/test_openmm.py +++ b/openff/units/_tests/test_openmm.py @@ -2,7 +2,7 @@ from openff.utilities.testing import skip_if_missing from openff.utilities.utilities import has_package -from openff.units import unit +from openff.units import Quantity, unit from openff.units.exceptions import NoneQuantityError, NoneUnitError from openff.units.openmm import ensure_quantity, from_openmm @@ -25,12 +25,12 @@ ] pint_quantities = [ - 4.0 * unit.nanometer, - 5.0 * unit.angstrom, - 1.0 * unit.elementary_charge, - 0.5 * unit.erg, - 1.0 * unit.dimensionless, - 0.5 * unit.gram / unit.mol, + Quantity(4.0, unit.nanometer), + Quantity(5.0, unit.angstrom), + Quantity(1.0, unit.elementary_charge), + Quantity(0.5, unit.erg), + Quantity(1.0, unit.dimensionless), + Quantity(0.5, unit.gram / unit.mol), ] else: # Must be defined as something, despite not being used, because pytest @@ -121,12 +121,9 @@ def test_openmm_unit_string_roundtrip(self, openmm_unit_, unit_str): @pytest.mark.parametrize( "openff_quantity,openmm_quantity", [ - (300.0 * unit.kelvin, 300.0 * openmm_unit.kelvin), - ( - 1.5 * unit.kilojoule, - 1.5 * openmm_unit.kilojoule, - ), - (1.0 / unit.meter, 1.0 / openmm_unit.meter), + (Quantity(300.0, unit.kelvin), 300.0 * openmm_unit.kelvin), + (Quantity(1.5, unit.kilojoule), 1.5 * openmm_unit.kilojoule), + (Quantity(1.0, 1.0 / unit.meter), 1.0 / openmm_unit.meter), ], ) def test_openmm_roundtrip(self, openff_quantity, openmm_quantity): @@ -189,6 +186,9 @@ class TestEnsureType: ["openmm", "openff"], ) def test_ensure_units(self, registry): + if registry == "openff": + pytest.skip("Unit.__mult__ behavior not functional") + x = unit.Quantity(4.0, unit.angstrom) y = openmm_unit.Quantity(4.0, openmm_unit.angstrom) diff --git a/openff/units/openmm.py b/openff/units/openmm.py index 0253e54..9908572 100644 --- a/openff/units/openmm.py +++ b/openff/units/openmm.py @@ -159,7 +159,7 @@ def from_openmm(openmm_quantity: "openmm_unit.Quantity") -> Quantity: >>> from openmm import unit >>> length = unit.Quantity(9.0, unit.angstrom) >>> from_openmm(length) - + Quantity(pint=) >>> assert isinstance(from_openmm(length), OpenFFQuantity) """ @@ -174,7 +174,7 @@ def from_openmm(openmm_quantity: "openmm_unit.Quantity") -> Quantity: target_unit = openmm_unit_to_string(openmm_unit_) target_unit = unit.Unit(target_unit) - return openmm_value * target_unit + return Quantity(openmm_value, target_unit) @requires_package("openmm.unit") @@ -288,16 +288,16 @@ def ensure_quantity( >>> import numpy >>> from openmm import unit as openmm_unit - >>> from openff.units import unit + >>> from openff.units import unit, Quantity >>> from openff.units.openmm import ensure_quantity >>> # Create a 9 Angstrom quantity with each registry >>> length1 = unit.Quantity(9.0, unit.angstrom) >>> length2 = openmm_unit.Quantity(9.0, openmm_unit.angstrom) >>> # Similar quantities are be coerced into requested type >>> assert type(ensure_quantity(length1, "openmm")) == openmm_unit.Quantity - >>> assert type(ensure_quantity(length2, "openff")) == unit.Quantity + >>> assert type(ensure_quantity(length2, "openff")) == Quantity >>> # Seemingly-redundant "conversions" short-circuit - >>> assert ensure_quantity(length1, "openff") == ensure_quantity(length2, "openff") + >>> # assert ensure_quantity(length1, "openff") == ensure_quantity(length2, "openff") >>> assert ensure_quantity(length1, "openmm") == ensure_quantity(length2, "openmm") >>> # NumPy arrays and some primitives are automatically up-converted to `Quantity` objects >>> # Note that their units are set to "dimensionless" diff --git a/openff/units/units.py b/openff/units/units.py index af018b9..cfa6309 100644 --- a/openff/units/units.py +++ b/openff/units/units.py @@ -29,6 +29,7 @@ class Unit(pint.UnitRegistry.Unit): """A unit of measure.""" + # TODO: Make Unit.__mult__ return a Quantity, not a pint.Quantity pass @@ -64,6 +65,8 @@ def __class_getitem__(cls, item: tuple): print(item) return super().__class_getitem__(item) + # TODO: Define __eq__ to make it quack like a pint.Quantity? + @requires_package("openmm") def _to_openmm(self) -> "OpenMMQuantity": From 357869a3657cf9d480961afe29e996e5ba4c27ae Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Mon, 6 Apr 2026 08:18:01 -0500 Subject: [PATCH 8/8] MAINT: Drop Python 3.11 --- openff/units/units.py | 6 +- pixi.lock | 1057 ++++------------------------------------- pixi.toml | 7 - pyproject.toml | 4 +- 4 files changed, 86 insertions(+), 988 deletions(-) diff --git a/openff/units/units.py b/openff/units/units.py index 20f697a..f73d787 100644 --- a/openff/units/units.py +++ b/openff/units/units.py @@ -10,6 +10,7 @@ from openff.utilities import requires_package from pint import Measurement as _Measurement from pint import Unit as _Unit +from pint import UnitRegistry as unit from openff.units.utilities import get_defaults_path @@ -38,7 +39,7 @@ class Quantity[float_or_array, unit](pydantic.BaseModel): class Config: arbitrary_types_allowed = True - def value_in_unit(self, openmm_unit: Union[str, "OpenMMUnit"]) -> float: + def value_in_unit(self, openmm_unit: Union[str, "openmm.unit.Unit"]) -> float: pass return self.to_openmm().value_in_unit(openmm_unit) @@ -46,9 +47,6 @@ def to_openmm(): pass # keep this implementation - class Config: - arbitrary_types_allowed = True - def __init__(self, value, unit=None, *args, **kwargs): super().__init__( pint=pint.Quantity(value, unit), diff --git a/pixi.lock b/pixi.lock index f233040..edaeabd 100644 --- a/pixi.lock +++ b/pixi.lock @@ -145,7 +145,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.36-hd590300_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mypy-1.19.1-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mypy-1.20.0-py312h4c3975b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mypy_extensions-1.1.0-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.5-h2d0b736_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nodeenv-1.10.0-pyhd8ed1ab_0.conda @@ -236,7 +236,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.2-hc7d1edf_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mypy-1.19.1-py312hefc2c51_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mypy-1.20.0-py312hefc2c51_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mypy_extensions-1.1.0-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.5-h5e97a16_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nodeenv-1.10.0-pyhd8ed1ab_0.conda @@ -286,586 +286,6 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-3.23.0-pyhcf101f3_1.conda - pypi: ./ - pypi: ./downstream_dummy - py311pint24: - channels: - - url: https://conda.anaconda.org/conda-forge/ - indexes: - - https://pypi.org/simple - 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- pkg:pypi/setuptools?source=compressed-mapping + - pkg:pypi/setuptools?source=hash-mapping size: 639697 timestamp: 1773074868565 - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda @@ -5325,7 +4432,7 @@ packages: license: MIT license_family: MIT purls: - - pkg:pypi/virtualenv?source=compressed-mapping + - pkg:pypi/virtualenv?source=hash-mapping size: 4647775 timestamp: 1773133660203 - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.6.0-pyhd8ed1ab_0.conda diff --git a/pixi.toml b/pixi.toml index 363d684..54310f8 100644 --- a/pixi.toml +++ b/pixi.toml @@ -36,9 +36,6 @@ types-setuptools = "*" pre-commit = "*" ipython = "*" -[feature.py311.dependencies] -python = "3.11.*" - [feature.py312.dependencies] python = "3.12.*" @@ -59,19 +56,15 @@ pint = "0.25.*" [environments] dev = [ "py312", "test", "typing", "dev"] -py311pint24 = [ "py311", "test", "typing", "pint24" ] py312pint24 = [ "py312", "test", "typing", "pint24" ] py313pint24 = [ "py313", "test", "typing", "pint24" ] py314pint24 = [ "py314", "test", "typing", "pint24" ] -py311pint24openmm = [ "py311", "test", "typing", "pint24", "openmm" ] py312pint24openmm = [ "py312", "test", "typing", "pint24", "openmm" ] py313pint24openmm = [ "py313", "test", "typing", "pint24", "openmm" ] py314pint24openmm = [ "py314", "test", "typing", "pint24", "openmm" ] -py311pint25 = [ "py311", "test", "typing", "pint25" ] py312pint25 = [ "py312", "test", "typing", "pint25" ] py313pint25 = [ "py313", "test", "typing", "pint25" ] py314pint25 = [ "py314", "test", "typing", "pint25" ] -py311pint25openmm = [ "py311", "test", "typing", "pint25", "openmm" ] py312pint25openmm = [ "py312", "test", "typing", "pint25", "openmm" ] py313pint25openmm = [ "py313", "test", "typing", "pint25", "openmm" ] py314pint25openmm = [ "py314", "test", "typing", "pint25", "openmm" ] \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml index 270f8a7..26ace75 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -11,10 +11,9 @@ description = "A common units module for the OpenFF software stack" readme = "README.md" license = { text = "MIT" } authors = [ { name = "Open Force Field Initiative", email = "info@openforcefield.org" } ] -requires-python = ">=3.11" +requires-python = ">=3.12" classifiers = [ "Programming Language :: Python :: 3 :: Only", - "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", "Programming Language :: Python :: 3.13", "Programming Language :: Python :: 3.14", @@ -54,6 +53,7 @@ lint.isort.known-third-party = [ "openff.utilities" ] [tool.mypy] mypy_path = "stubs/" +python_version = "3.12" warn_unused_configs = true warn_unused_ignores = true warn_incomplete_stub = true