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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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: