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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Sep 25, 2024
1 parent 477bef2 commit bab16de
Showing 1 changed file with 5 additions and 5 deletions.
10 changes: 5 additions & 5 deletions openfe_gromacs/tests/protocols/test_system_creation.py
Original file line number Diff line number Diff line change
@@ -1,16 +1,14 @@
# This code is part of OpenFE and is licensed under the MIT license.
# For details, see https://github.com/OpenFreeEnergy/openfe-gromacs
import gufe
import pytest
import numpy as np
from openmm.app import GromacsGroFile, GromacsTopFile
import pytest
from openmm import NonbondedForce
from openmm.app import GromacsGroFile, GromacsTopFile

from openfe_gromacs.protocols.gromacs_md.md_methods import GromacsMDProtocol
from openfe_gromacs.protocols.gromacs_utils import system_creation



# def test_interchange_gromacs(T4_protein_component, tmpdir):
# solvent = gufe.SolventComponent()
# smc_components = {}
Expand Down Expand Up @@ -52,7 +50,9 @@ def test_user_charges(ethane, tmpdir):
# Load Gromacs .top file back in as OpenMM system
gromacs_system = GromacsTopFile(f"{tmpdir}/test.top").createSystem()
# Get the partial charges of the ligand atoms
nonbonded = [f for f in gromacs_system.getForces() if isinstance(f, NonbondedForce)][0]
nonbonded = [
f for f in gromacs_system.getForces() if isinstance(f, NonbondedForce)
][0]
gro_charges = []
for i in range(len(off_charges)):
charge, sigma, epsilon = nonbonded.getParticleParameters(i)
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