Guillaume Fraux
Guillaume Fraux
So there a couple of things we need to decide here: 1) what should be the default featurization scheme 2) how can the user customize the featurization scheme 3) how...
The `velo` name seems to be reasonably standard, from https://github.com/libAtoms/extxyz/ > The only issue I see is the velocities metadata flag being set to true would cause issues when velo...
Doing a PR yourself would likely be the fastest way to include this in the project, I have very little time for the chemfiles project these days, and even just...
This would be quite nice to have. If someone wants to take a shot at it, here is what would need to happen for a full, clean integration: - add...
So #363 should fix the (two) issues related to using cylinders to display bonds. > so I have N shapes for the number of bonds, which have a list of...
Yes, this file works with the linked PR. If you checkout the branch locally, you can run `pip install .` and use it from Python, or just `npm start` to...
As mentioned in https://github.com/lab-cosmo/chemiscope/issues/361#issuecomment-2324269531, I think the "clean" way to do custom bonds is not to use the shapes but rather to embed the information inside the JSON as a...
Yes, this can wait!
Hey! The only other design consideration I can see would be bond order: do we want the end user to be able to specify that something is a single/double/… bond,...