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1 parent 2a8c3ce commit 63c3e04Copy full SHA for 63c3e04
src/types.jl
@@ -679,7 +679,7 @@ function System(crystal::Crystal{D};
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energy_units=u"kJ * mol^-1",
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k=default_k(energy_units),
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data=nothing) where D
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- atoms = [Atom(index=i, charge=charge(a), mass=AtomsBase.mass(a))
+ atoms = [Atom(index=i, charge=ustrip(charge(a)), mass=AtomsBase.mass(a))
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for (i, a) in enumerate(crystal.atoms)]
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atoms_data = [AtomData(element=String(atomic_symbol(a))) for a in crystal.atoms]
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coords = [SVector{D}(AtomsBase.position(crystal, i)) for i in 1:length(crystal)]
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