From 4099a1e9083e45e5c53ef524159daecc92972fe2 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 4 Oct 2024 12:09:23 -0500 Subject: [PATCH] FIX: Set default value of cached charges to dict --- openff/interchange/common/_nonbonded.py | 2 +- openff/interchange/foyer/_nonbonded.py | 2 +- openff/interchange/smirnoff/_nonbonded.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/openff/interchange/common/_nonbonded.py b/openff/interchange/common/_nonbonded.py index 44d9cab52..be2b5202c 100644 --- a/openff/interchange/common/_nonbonded.py +++ b/openff/interchange/common/_nonbonded.py @@ -101,7 +101,7 @@ class ElectrostaticsCollection(_NonbondedCollection): nonperiodic_potential: Literal["Coulomb", "cutoff", "no-cutoff"] = Field("Coulomb") exception_potential: Literal["Coulomb"] = Field("Coulomb") - _charges: dict[Any, _ElementaryChargeQuantity] = PrivateAttr(default_factory=dict) + _charges: dict[Any, _ElementaryChargeQuantity] = PrivateAttr() _charges_cached: bool = PrivateAttr(default=False) @computed_field # type: ignore[misc] diff --git a/openff/interchange/foyer/_nonbonded.py b/openff/interchange/foyer/_nonbonded.py index 75a7e2fbd..e3f180a47 100644 --- a/openff/interchange/foyer/_nonbonded.py +++ b/openff/interchange/foyer/_nonbonded.py @@ -60,7 +60,7 @@ class FoyerElectrostaticsHandler(ElectrostaticsCollection): force_field_key: str = "atoms" cutoff: _DistanceQuantity = 9.0 * unit.angstrom - _charges: dict[TopologyKey, Quantity] = PrivateAttr(default_factory=dict) + _charges: dict[TopologyKey, Quantity] = PrivateAttr(dict()) def store_charges( self, diff --git a/openff/interchange/smirnoff/_nonbonded.py b/openff/interchange/smirnoff/_nonbonded.py index b9835140f..73c4bbaa4 100644 --- a/openff/interchange/smirnoff/_nonbonded.py +++ b/openff/interchange/smirnoff/_nonbonded.py @@ -273,7 +273,7 @@ class SMIRNOFFElectrostaticsCollection(ElectrostaticsCollection, SMIRNOFFCollect ) # type: ignore[assignment] exception_potential: Literal["Coulomb"] = Field("Coulomb") - _charges: dict[Any, _ElementaryChargeQuantity] = PrivateAttr(default_factory=dict) + _charges: dict[Any, _ElementaryChargeQuantity] = PrivateAttr(dict()) _charges_cached: bool = PrivateAttr(default=False) @classmethod