diff --git a/hoomd_organics/base/simulation.py b/hoomd_organics/base/simulation.py index d8c83a1b..448fd225 100644 --- a/hoomd_organics/base/simulation.py +++ b/hoomd_organics/base/simulation.py @@ -93,7 +93,8 @@ def __init__( @classmethod def from_system(cls, system, **kwargs): - """Initialize a simulation from a system object.""" + """Initialize a simulation from a `hoomd_organics.base.System` + object.""" if system.hoomd_forcefield: return cls( @@ -435,7 +436,11 @@ def run_update_volume( """ if final_box_lengths is None and final_density is None: raise ValueError( - "Must provide either final_box_lengths or final_density" + "Must provide either `final_box_lengths` or `final_density`" + ) + if final_box_lengths is not None and final_density is not None: + raise ValueError( + "Cannot provide both `final_box_lengths` and `final_density`." ) if final_box_lengths is not None: final_box = hoomd.Box( @@ -687,7 +692,7 @@ def _add_hoomd_writers(self): ) logger = hoomd.logging.Logger(categories=["scalar", "string"]) - logger.add(self, quantities=["timestep", "tps"]) + logger.add(self, quantitietes=["timestep", "tps"]) thermo_props = hoomd.md.compute.ThermodynamicQuantities( filter=self.integrate_group )