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Generalize atoms clamping #2
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there is a question whether this should be part of Geometry optimization or part of AtomsBase. Is the constraint part of the system or part of the simulation? E.g. I can see that one might want to do other kinds of simulation tasks with the same constraints.... |
I vaguely recall a conversation to this effect on one of the Zoom calls (or maybe it was at JuliaCon hackathon last summer?). If I had to pick one, I think I'd say it's part of the simulation, but it's probably really a separate thing and if we could make it "portable" in the sense you describe, that would be ideal. |
Maybe the AtomsBase interface should be extended for managing constraints but not necessarily provide implementations of constraints or just very simple examples. I am also very unsure about this tbh. |
As described in #1 (comment) , one should be able to restrict atoms movement along a submanifold, e.g. certain atoms are allowed to slide on a surface.
Currently atoms are either completely clamped or not.
Possible implementation directions include:
OptimizationFunction
(see docs).The text was updated successfully, but these errors were encountered: