Michele Ceriotti
Michele Ceriotti
I can build on my laptop (no GPU) and on my workstation (old P1000, cuda 12.4)
I don't know where, but this has been fixed.
Maybe having a separate class for second derivatives?
hello there, we're putting the finishing touches on a [paper on the "metatensor ecosystem"](https://arxiv.org/abs/2508.15704) and we would very much love to mention also the integration in ESPRESSO. is there any...
Hey @sofiia-chorna @bananenpampe I've many concerns about t-SNE cf https://distill.pub/2016/misread-tsne/
Hi @sofiia-chorna I downloaded and tried this and I've a few "broad strokes" action items that I think are needed: 1. the docstring of `chemiscope.explore` needs to be extended, a...
If you want to implement the machinery to provide bond information we'd be open to include it (though I'd suggest we first have a bit of discussion on how to...
If I may make a suggestion - if you make a `topology_to_shapes` utility function that is fairly general and based on standard topo formats, this would be a very much...
I think both options are useful to have so it's great to start from the easy one. Good chemiscoping.
yes this definitely won't work, you're right. didn't think that the path integral helper has one bond per atom. I can see two options (besides doing the "right thing" straight...