The thermodynamic state code predated the implementation of the neighbor listing classes (will use the inefficient pair list without PBC). This should be a relatively straightforward update to have the get_Reduced_potential function accept the nbr+list along side the SamplerState. It might make sense to package an instance of the neighbor/pairlist into the sampler state to minimize the amount of separate code that needs to be passed around (but may be a big strange, since the initial build of the neighbor list takes the SamplerState as input).
The thermodynamic state code predated the implementation of the neighbor listing classes (will use the inefficient pair list without PBC). This should be a relatively straightforward update to have the get_Reduced_potential function accept the nbr+list along side the SamplerState. It might make sense to package an instance of the neighbor/pairlist into the sampler state to minimize the amount of separate code that needs to be passed around (but may be a big strange, since the initial build of the neighbor list takes the SamplerState as input).