Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

extract atoms doesn't work for custom properties #64

Open
Joroks opened this issue Sep 1, 2024 · 0 comments
Open

extract atoms doesn't work for custom properties #64

Joroks opened this issue Sep 1, 2024 · 0 comments

Comments

@Joroks
Copy link
Collaborator

Joroks commented Sep 1, 2024

With the fix property/atom lammps command it's possible to create custom per atom properties that properly migrate across processors. Currently, our extract_atom wrapper only supports this with vector data but not with matrix data. This is due to a bug in lammps and a missing API function to query the size of the matrix.

I've already opened upstream issues for this and a fix is currently in progress (lammps/lammps#4304).

This new feature allows us to query the size of any property though the API. This way, we don't have to hardcode these sizes anymore, making our wrapper more robust. It also reports wheter the property has ghost atom entries.

I'd suggest that we move to a version that implements this as soon as it releases (possibly even as a preview or rc) and adjust our extract_atom wrapper accordingly. gather and scatter! should be adjusted as well.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant