Leandro Martínez

Hi @rkurchin, AtomsBase is definitely on my radar. This package in particular is very general and arguably one can use it with any type of "particle". Some of my other...

Uhm... I see what you mean. I suppose that if a `System` (an `AbstractSystem`) has some standard data structure containing the periodic boundary conditions and coordinates, there could be a...

I think the most important is for me to understand what can be useful in terms of that interface, for others to use. CellListMap accepts coordinates as vectors of vectors...

I am open to implement anything that helps on that direction (Molly.jl is already using CellLIstMap :-) ). The thing is that CellListMap can compute "anything", so what exactly to...

That is certainly something I want to explore in the future. I'm not sure if I can provide a reasonable interface for *any* pairwise computation, as happens currently with the...

Can you tell me a little bit more about your problem? I guess that is not the conversion that takes time, but the fact that new lists of neighbors are...

> This neighborlist should be converted to an edge_index = torch.tensor of shape (2, -1). And I should move it to gpu, julia computation time gives me a speed up...

> I am newbie when it comes to Julia, but return type of CellListMap is a list on python not a numpy array, am I right? I am newbie in...

I have played a little with the conversion of the list that is output by CellListMap to a regular numpy array, and with this option there doesn´t seem to be...

Nice, thanks for the feedback. I will add something like that to the user guide.