Ian Graham

Results 34 comments of Ian Graham

This functionality is broken for me as well.

I'm currently making an implementation of this for my own use cases. Before I make a pull request, I was just wondering if maybe `pair_list` should be made a property...

Sorry, I must have missed that 😅. But I don't see anything in the Python API that's able to interact with the r_cuts?

Yes, so I was suggesting that the `NeighborList` be able to handle it's own r_cut matrix (by subscribing to itself or with a code path that checks that if standalone...

> One other thing we would need to check on is whether NeighborList can be added to the Operations.computes list so it can be attached separately from a Force or...

> Just some more thoughts to add. For this to be useful in Python, we would need the value returned to be a NumPy array. It would be great if...

Oh I don't think there should be a context manager for the pair list. I'm suggesting that it might be a good idea to also expose these arrays using a...

Just looking to get some feedback on the low-level idea, but I can separate it into another pull request if folks are interested in that feature.

Yea no, I don't think a GPU pair list is a good idea, just confirming with the rest of y'all. I think the useful GPU feature is to just expose...

> Are these methods an alternative to the one used here I'm pretty sure it boils down to who is intended to have ownership of the data at the end...