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

subsystem function? #95

Open
rkurchin opened this issue Apr 9, 2024 · 0 comments
Open

subsystem function? #95

rkurchin opened this issue Apr 9, 2024 · 0 comments

Comments

@rkurchin
Copy link
Collaborator

rkurchin commented Apr 9, 2024

From Zoom discussion today, it came up that having a function to return a subsystem would be useful. Currently, indexing/iteration operates at the level of atoms (or AtomView objects), and I think this makes sense, but there is also utility for getting back out another system object of the same type that contains only a subset of the atoms.

Potential discussion point: should we suggest/attempt to enforce whether things like boundary conditions/box size can or cannot change from system to subsystem level?

I know @tjjarvinen has more thoughts on this, I'll let him chime in with more.

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