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Bugfix atomsbase interface #30

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merged 1 commit into from
Sep 3, 2024
Merged

Bugfix atomsbase interface #30

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6 changes: 2 additions & 4 deletions src/atoms_base.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -5,10 +5,8 @@ using Unitful

function PairList(ab::AtomsBase.AbstractSystem, cutoff::Unitful.Length; length_unit=unit(cutoff))
cell = ustrip.(length_unit, hcat( bounding_box(ab)... )' )
pbc = map( boundary_conditions(ab) ) do x
x == Periodic()
end
r = map( 1:length(ab)) do i
pbc = periodicity(ab)
r = map( 1:length(ab) ) do i
# Need to have SVector here for PairList to work
# if position does not give SVector
SVector( ustrip.(length_unit, position(ab,i))...)
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