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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Sep 20, 2023
1 parent 0a49c92 commit 3a5e056
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Showing 3 changed files with 10 additions and 8 deletions.
1 change: 0 additions & 1 deletion gmso/external/convert_hoomd.py
Original file line number Diff line number Diff line change
Expand Up @@ -1460,7 +1460,6 @@ def _infer_units(top):
return {"length": length_unit, "energy": energy_unit, "mass": mass_unit}



def _convert_single_param_units(
potential,
expected_units_dim,
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14 changes: 8 additions & 6 deletions gmso/tests/test_hoomd.py
Original file line number Diff line number Diff line change
Expand Up @@ -118,12 +118,14 @@ def test_mbuild_comparison(self, oplsaa_forcefield):

for mb_force, gmso_force in zip(sorted_mbuild_ff, sorted_gmso_ff):
if isinstance(
mb_force,
(hoomd.md.long_range.pppm.Coulomb,
hoomd.md.pair.pair.LJ,
hoomd.md.special_pair.LJ,
hoomd.md.pair.pair.Ewald,
hoomd.md.special_pair.Coulomb)
mb_force,
(
hoomd.md.long_range.pppm.Coulomb,
hoomd.md.pair.pair.LJ,
hoomd.md.special_pair.LJ,
hoomd.md.pair.pair.Ewald,
hoomd.md.special_pair.Coulomb,
),
):
continue
keys = mb_force.params.param_dict.keys()
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3 changes: 2 additions & 1 deletion gmso/utils/units.py
Original file line number Diff line number Diff line change
Expand Up @@ -498,6 +498,7 @@ def write_out_parameter_and_units(parameter_name, parameter, base_unyts=None):
)
return f"{parameter_name} ({outputUnyt})"


def convert_params_units(
potentials,
expected_units_dim,
Expand All @@ -521,4 +522,4 @@ def convert_params_units(
)
potential.parameters = converted_params
converted_potentials.append(potential)
return converted_potentials
return converted_potentials

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