bit of cleanup

Project.toml

@@ -1,7 +1,7 @@
 name = "UltraFastACE"
 uuid = "8bb720ee-daac-48fb-af73-8a282a9cbbd7"
 authors = ["Christoph Ortner <[email protected]> and contributors"]
-version = "0.0.1-dev"
+version = "0.0.1"
 
 [deps]
 ACEbase = "14bae519-eb20-449c-a949-9c58ed33163e"
@@ -25,16 +25,17 @@ StaticPolynomials = "62e018b1-6e46-5407-a5a7-97d4fbcae734"
 StrideArrays = "d1fa6d79-ef01-42a6-86c9-f7c551f8593b"
 
 [compat]
-LoopVectorization = "0.12"
-ObjectPools = "0.3"
 ChunkSplitters = "2"
 Folds = "0.2"
+LoopVectorization = "0.12"
 NamedTupleTools = "0.14"
+ObjectPools = "0.3"
 Polynomials4ML = "0.2.7"
 julia = "1"
 
 [extras]
+BenchmarkTools = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [targets]
-test = ["Test"]
+test = ["Test", "BenchmarkTools"]

src/pair.jl

@@ -17,7 +17,7 @@ function make_pairpot_splines(pairpot; n_spl_points = 10_000, rin = 1e-10)
    rspl = range(rin, rcut; length = n_spl_points)
    function _make_pair_spl(z1, z0)
       yspl = [ evaluate(pairpot, r, z1, z0) for r in rspl ]
-      return CubicSplineInterpolation(rspl, yspl)
+      return cubic_spline_interpolation(rspl, yspl)
    end
    spl = Dict([ (z1, z0) => _make_pair_spl(z1, z0) 
                  for z0 in zlist for z1 in zlist ])

src/uface.jl

@@ -174,7 +174,7 @@ function make_radial_splines(Rn_basis, zlist; npoints = 100)
    rspl = range(0.0, rcut, length = npoints)
    function _make_rad_spl(z1, z0)
       yspl = [ SVector(ACE1.evaluate(Rn_basis, r, z1, z0)...) for r in rspl ]
-      return CubicSplineInterpolation(rspl, yspl)
+      return cubic_spline_interpolation(rspl, yspl)
    end
    spl = Dict([ (z1, z0) => _make_rad_spl(z1, z0) for z0 in zlist, z1 in zlist ])
    return spl