Merge remote-tracking branch 'upstream/main' into maint

openforcefield · Jan 14, 2025 · ee831a4 · ee831a4
2 parents f716094 + c482d8c
commit ee831a4
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Showing 9 changed files with 17 additions and 13 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -21,7 +21,7 @@ jobs:
         os: [macos-latest, ubuntu-latest]
         openmm: ["true", "false"]
         python-version: ["3.10", "3.11", "3.12"]
-        pint-version: ["0.21", "0.22", "0.23"]
+        pint-version: ["0.24"]
 
     env:
       CI_OS: ${{ matrix.os }}
@@ -70,13 +70,17 @@ jobs:
       run: python -m pytest $PYTEST_ARGS downstream_dummy/tests/
 
     - name: Run mypy
-      if: ${{ matrix.python-version == '3.12' && matrix.openmm == 'true' }}
+      if: ${{ matrix.python-version == '3.12' }}
       run: python -m mypy -p "openff.units" && python -m mypy downstream_dummy/ --exclude=downstream_dummy/build/
 
     - name: Run docexamples
       if: ${{ matrix.openmm == 'true' }}
       run: pytest --doctest-modules $PYTEST_ARGS openff --ignore=openff/units/_tests
 
+    - name: Check OpenMM is lazy-imported
+      if: ${{ matrix.openmm == 'true' }}
+      run: python -c "import sys; from openff.units import unit, Quantity; assert 'openmm' not in sys.modules"
+
     - name: Codecov
       uses: codecov/codecov-action@v5
       with:

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -2,7 +2,7 @@ ci:
   autoupdate_schedule: "monthly"
 repos:
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: v0.7.2
+  rev: v0.9.1
   hooks:
     - id: ruff
       args: [--fix]

diff --git a/devtools/conda-envs/docs_env.yaml b/devtools/conda-envs/docs_env.yaml
@@ -2,7 +2,7 @@ name: openff-units-test
 channels:
   - conda-forge
 dependencies:
-  - python
+  - python <3.13
   - pip
   - numpy
   - pint >=0.20.1

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -18,5 +18,5 @@ dependencies:
   - uncertainties
 
     # Typing
-  - mypy ~=1.13
+  - mypy
   - types-setuptools
diff --git a/openff/units/__init__.py b/openff/units/__init__.py
@@ -27,11 +27,11 @@
 __version__ = version("openff.units")
 
 __all__ = [
-    "unit",
-    "Quantity",
     "Measurement",
+    "Quantity",
     "Unit",
     "ensure_quantity",
+    "unit",
 ]
 
 _objects: dict[str, str] = {

diff --git a/openff/units/elements.py b/openff/units/elements.py
@@ -32,8 +32,8 @@
 
 __all__ = [
     "MASSES",
-    "SYMBOLS",
     "NUMBERS",
+    "SYMBOLS",
 ]
 
 """Mapping from atomic number to atomic mass"""

diff --git a/openff/units/openmm.py b/openff/units/openmm.py
@@ -16,11 +16,11 @@
 from openff.units.units import Quantity, Unit
 
 __all__ = [
+    "ensure_quantity",
     "from_openmm",
-    "to_openmm",
     "openmm_unit_to_string",
     "string_to_openmm_unit",
-    "ensure_quantity",
+    "to_openmm",
 ]
 
 if has_package("openmm.unit"):

diff --git a/openff/units/units.py b/openff/units/units.py
@@ -19,8 +19,8 @@
 
 __all__ = (
     "DEFAULT_UNIT_REGISTRY",
-    "Quantity",
     "Measurement",
+    "Quantity",
     "Unit",
     "unit",
 )
@@ -76,7 +76,7 @@ class UnitRegistry(pint.UnitRegistry):
     _measurement_class = Measurement
 
 
-DEFAULT_UNIT_REGISTRY = UnitRegistry(get_defaults_path())
+DEFAULT_UNIT_REGISTRY = UnitRegistry(get_defaults_path(), cache_folder=":auto:")
 
 unit = DEFAULT_UNIT_REGISTRY
 

diff --git a/stubs/openmm/unit/__init__.pyi b/stubs/openmm/unit/__init__.pyi
@@ -1,4 +1,4 @@
-from typing import Generator
+from collections.abc import Generator
 
 import numpy
 from openmm.unit.baseunit import BaseUnit