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address pydantic deprecation warnings
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@@ -2021,8 +2021,8 @@ class SepTopComplexSetupUnit(SepTopComplexMixin, BaseSepTopSetupUnit):
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"topology": topology_file,
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"standard_state_correction_A": corr_A.to("kilocalorie_per_mole"),
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"standard_state_correction_B": corr_B.to("kilocalorie_per_mole"),
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"restraint_geometry_A": restraint_geom_A.dict(),
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"restraint_geometry_B": restraint_geom_B.dict(),
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"restraint_geometry_A": restraint_geom_A.model_dump(),
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"restraint_geometry_B": restraint_geom_B.model_dump(),
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}
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def _execute(
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