The batch_naive_neighbor_list function in nvalchemi-toolkit-ops supports specifying the max_neighbors argument, which is useful when working with systems that happen to be denser than the default estimate by the estimate_max_neighbors function in nvalchemi-toolkit-ops.
There are plenty of other examples of useful arguments in the neighbor list functions from nvalchemi-toolkit-ops. Vesin doesn't look like it has as many additional options.
A possible solution might be to support argument pass-through in torchsim_nl by including a **kwargs that gets forwarded all the way down to _batch_naive_neighbor_list. While this would throw an error if a user provides an invalid argument, it would still be quite convenient. However, I'm not sure what other areas of torch-sim it might affect.
The batch_naive_neighbor_list function in nvalchemi-toolkit-ops supports specifying the
max_neighborsargument, which is useful when working with systems that happen to be denser than the default estimate by the estimate_max_neighbors function in nvalchemi-toolkit-ops.There are plenty of other examples of useful arguments in the neighbor list functions from nvalchemi-toolkit-ops. Vesin doesn't look like it has as many additional options.
A possible solution might be to support argument pass-through in torchsim_nl by including a **kwargs that gets forwarded all the way down to _batch_naive_neighbor_list. While this would throw an error if a user provides an invalid argument, it would still be quite convenient. However, I'm not sure what other areas of torch-sim it might affect.