Alby M.

@Vienta : Nope. Sorry. I gave up on ID3 tags for that project altogether, and just sent the data as a URL alongside the MP3.

I see, thanks for the quick response! Sounds like something like this is a ways off. For us (and I believe most ML potentials that I am aware of) the...

Can confirm that this warning still appears with the latest release ([v1.1.0](https://github.com/matplotlib/basemap/releases/tag/v1.1.0), installed today, from source, following the [documentation](https://matplotlib.org/basemap/users/installing.html)). ``` ...lib/python3.5/site-packages/mpl_toolkits/basemap/__init__.py:1707: MatplotlibDeprecationWarning: The axesPatch function was deprecated in version 2.1....

`NpzDataset`, and indeed the `npz` format from numpy itself, requires all arrays to be rectangular (i.e. all frames must have the same number of atoms). For variable number of atoms,...

Hi @keano130, This is something I've discussed with the OpenMM people without coming to a great conclusion. Obviously, the ideal scenario would be where `openmm-torch` is able to collect the...

Hi @svandenhaute, To your first point: I don't know. I'm pretty unfamiliar with OpenMM, and am mostly repeating what was sent in this issue posted by @keano130 (https://github.com/openmm/openmm-torch/issues/33) and subsequently...

Thanks for the confirmation @peastman ! There is not. `torch_cluster` is only without PBC, and we need full triclinic PBC. My vote again goes for trying to translate the ASE...

Great, thanks @svandenhaute ! We can continue discussion and track progress here in this issue.

Re neighborlists in TorchScript, the OpenCatalyst people seem to have something here: https://github.com/Open-Catalyst-Project/ocp/blob/fe9998ecbe47e7984a5fa833fd9e4684e58b005b/ocpmodels/common/utils.py#L507 I also played with this at one point translating `ase.neighborlist.primitive_neighbor_list` into TorchScript (**almost completely untested, use and...

@peterbjorgensen thanks for the suggestion, I was not aware that `asap3` had a neighborlist as well. I have previously implemented but not merged such a use of an accelerated neighborlist...