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JuliaMolSim / AtomsBase.jl

A Julian abstract interface for atomic structures.
https://juliamolsim.github.io/AtomsBase.jl/
MIT License
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add bonds to AbstractSystem #90

Open ejmeitz opened 10 months ago

ejmeitz commented 10 months ago

Added bonds function to AbstractSystem and an example of a BondedSystem. The example is basically just a FastSystem. I have not added tests to this yet.

This is based on discussion from #87.

jgreener64 commented 10 months ago

My suggestion would be to not have the bond order as a required part of the interface. Without this it becomes a more general interface for storing atom pairs.

Instead we could have properties of bonds like we have properties of atoms, and some way to ask for the properties when calling bonds. This would also allow the storing of other properties if desired.