small fixes

ACEsuit · Sep 29, 2023 · 4b32bb2 · 4b32bb2
1 parent 7ed5f0c
commit 4b32bb2
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Showing 2 changed files with 8 additions and 7 deletions.
diff --git a/src/utils.jl b/src/utils.jl
@@ -9,22 +9,23 @@ export SymmetricEllipsoidBondBasis
        p = 1, 
        weight = Dict(:l => 1.0, :n => 1.0), 
        default_maxdeg = nothing,
-       maxlevels::Dict{Any, Float64} = nothing,
+       #maxlevels::Dict{Any, Float64} = nothing,
        r0 = .4, 
        rin=.0, 
        trans = PolyTransform(2, r0), 
        pcut=2, 
        pin=2, 
-       bondsymmetry=nothing)
+       bondsymmetry=nothing,
+       kvargs...) # kvargs = additional optional arguments for EllipsoidBondBasis: i.e., species =[:X], isym=:mube, bond_weight = 1.0,  species_minorder_dict = Dict{Any, Float64}(), species_maxorder_dict = Dict{Any, Float64}(), species_weight_cat = Dict(c => 1.0 for c in species), 
        Bsel = SparseBasis(;  maxorder = maxorder, 
                          p = p, 
                          weight = weight, 
-                         default_maxdeg = default_maxdeg, 
-                         maxlevels = maxlevels ) 
-       return SymmetricEllipsoidBondBasis(ϕ, Bsel; r0=r0, rin=rin,trans=trans, pcut=pcut, pin=pin,bondsymmetry=bondsymmetry)                 
+                         default_maxdeg = default_maxdeg)
+                         #maxlevels = maxlevels ) 
+       return SymmetricEllipsoidBondBasis(ϕ, Bsel; r0=r0, rin=rin,trans=trans, pcut=pcut, pin=pin,bondsymmetry=bondsymmetry, kvargs...)                 
  end
 
-
+ 
  function SymmetricEllipsoidBondBasis(ϕ::ACE.AbstractProperty, Bsel::ACE.SparseBasis; 
       r0 = .4, 
       rin=.0, 

diff --git a/test/test_ellipsoidbondpot.jl b/test/test_ellipsoidbondpot.jl
@@ -26,7 +26,7 @@ Bsel = ACE.SparseBasis(; maxorder=maxorder, p = 2, default_maxdeg = maxdeg )
 # using ACE: Prodb, Onepb,minorder, maxorder
 
 basis = SymmetricEllipsoidBondBasis(Invariant(), Bsel; species=[:Si] );
-length(basis)
+
 @show length(basis)
 # for s in ACE.get_spec(basis)
 #     println(s)