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[pre-commit.ci] auto fixes from pre-commit.com hooks
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@@ -1996,7 +1996,9 @@ def test_get_ion_parameters_fallback_to_forcefield(benzene_modifications):
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with pytest.warns(UserWarning, match="No monovalent ion"):
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ion_charge, ion_sigma, ion_epsilon = topologyhelpers._get_ion_parameters(
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topology, system, charge_difference=1,
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topology,
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system,
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charge_difference=1,
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forcefield=system_generator.forcefield,
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)
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@@ -2012,9 +2014,7 @@ def test_get_water_parameters_bad_water(benzene_solvent_openmm_system):
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errmsg = "Could not find water residue"
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with pytest.raises(ValueError, match=errmsg):
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topologyhelpers._get_water_parameters(
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topology, system, water_resname="SOL"
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)
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topologyhelpers._get_water_parameters(topology, system, water_resname="SOL")
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def test_get_alchemical_waters_no_waters(
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@@ -2165,7 +2165,6 @@ def test_handle_alchemical_wats(
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topology, system, charge_difference=1, forcefield=forcefield
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)
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charge, sigma, epsilon = nbf.getParticleParameters(24)
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assert charge == 1.0 * omm_unit.elementary_charge == i_chg
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assert sigma == i_sig
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