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cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.
MIT License
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Expose methods with informative interface #18

Closed dallasfoster closed 2 years ago

dallasfoster commented 2 years ago

Right now the method to obtain the potential energy of a system is

potential_energy(system::AtomsBase.AbstractSystem, potential::InteratomicPotentials.ArbitraryPotential)

It might be a good idea for us to provide a method that exposes the elements necessary to construct an AtomsBase.AbstractSystem, for instance:

function potential_energy(atoms::Vector{atoms}, box, boundary_conditions, potential) 
   potential_energy(FlexibleSystem(atoms, box, boundary_conditions), potential)
end

The main purpose would be to facilitate easy integration with other codes if they would like to use our software.