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JuliaAtoms / AtomicLevels.jl

https://juliaatoms.org/AtomicLevels.jl
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csfs(...) fails for closed configurations #109

Open jagot opened 1 year ago

jagot commented 1 year ago 
julia> csfs(c"[Ar]*")
1-element Vector{NonRelativisticCSF{Orbital{Int64}, Seniority}}:
 1s²(₀¹S|¹S) 2s²(₀¹S|¹S) 2p⁶(₀¹S|¹S) 3s²(₀¹S|¹S) 3p⁶(₀¹S|¹S)+

julia> csfs(c"[Ar]")
ERROR: MethodError: no method matching AtomicLevels.allchoices(::Vector{Any})
Closest candidates are:
  AtomicLevels.allchoices(::Vector{V}) where {T, V<:AbstractVector{T}} at ~/.julia/packages/AtomicLevels/7wZwh/src/allchoices.jl:5
  AtomicLevels.allchoices(::Vector{V}, ::Vector{Int64}) where {T, V<:AbstractVector{T}} at ~/.julia/packages/AtomicLevels/7wZwh/src/allchoices.jl:2
Stacktrace:
 [1] csfs(config::Configuration{Orbital{Int64}})
   @ AtomicLevels ~/.julia/packages/AtomicLevels/7wZwh/src/csfs.jl:106