From 98f04c3e9e9337d28361844e7b054777e4802981 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 20 Dec 2023 16:35:43 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- gmso/core/atom_type.py | 6 ++++-- gmso/core/forcefield.py | 11 +++++------ gmso/utils/units.py | 9 +++++++-- 3 files changed, 16 insertions(+), 10 deletions(-) diff --git a/gmso/core/atom_type.py b/gmso/core/atom_type.py index 3bd534991..23b1c85d6 100644 --- a/gmso/core/atom_type.py +++ b/gmso/core/atom_type.py @@ -7,7 +7,6 @@ from gmso.abc.serialization_utils import unyt_to_dict from gmso.core.parametric_potential import ParametricPotential -from gmso.utils.units import GMSO_UnitRegistry from gmso.utils._constants import UNIT_WARNING_STRING from gmso.utils.expression import PotentialExpression from gmso.utils.misc import ( @@ -15,6 +14,7 @@ unyt_compare, unyt_to_hashable, ) +from gmso.utils.units import GMSO_UnitRegistry class AtomType(ParametricPotential): @@ -255,7 +255,9 @@ def validate_charge(cls, charge): warnings.warn( UNIT_WARNING_STRING.format("Charges", "elementary charge") ) - charge *= u.Unit("elementary_charge", registry=GMSO_UnitRegistry().reg_) + charge *= u.Unit( + "elementary_charge", registry=GMSO_UnitRegistry().reg_ + ) else: ensure_valid_dimensions(charge, u.elementary_charge) diff --git a/gmso/core/forcefield.py b/gmso/core/forcefield.py index 9496e5ea3..1c55f7c5e 100644 --- a/gmso/core/forcefield.py +++ b/gmso/core/forcefield.py @@ -7,7 +7,6 @@ from typing import Iterable from lxml import etree - from pydantic import ValidationError from gmso.core.element import element_by_symbol @@ -579,11 +578,11 @@ def xml_from_forcefield_utilities(cls, filename): loader = FoyerFFs() ff = loader.load(filename).to_gmso_ff() ff.units = { - "energy": "kJ", - "distance": "nm", - "mass": "amu", - "charge": "elementary_charge", - } + "energy": "kJ", + "distance": "nm", + "mass": "amu", + "charge": "elementary_charge", + } return ff def to_xml(self, filename, overwrite=False, backend="gmso"): diff --git a/gmso/utils/units.py b/gmso/utils/units.py index 90f6b3ab9..e9468c5f2 100644 --- a/gmso/utils/units.py +++ b/gmso/utils/units.py @@ -82,7 +82,9 @@ def default_reg(): def register_general_units(reg: u.UnitRegistry): """Register units that are generally useful to a basic unyt UnitSystem.""" - elementary_charge_conversion = 1 * getattr(u.physical_constants, "elementary_charge").value + elementary_charge_conversion = ( + 1 * getattr(u.physical_constants, "elementary_charge").value + ) charge_dim = u.dimensions.current_mks * u.dimensions.time reg.add( "elementary_charge", @@ -111,7 +113,10 @@ def register_general_units(reg: u.UnitRegistry): ) bohr_rad_dim = u.dimensions.length reg.add( - "a0", base_value=bohr_rad_conversion, dimensions=bohr_rad_dim, tex_repr=r"\rm{a0}" + "a0", + base_value=bohr_rad_conversion, + dimensions=bohr_rad_dim, + tex_repr=r"\rm{a0}", ) # bohr radius hartree_conversion = (