diff --git a/Project.toml b/Project.toml index 62dd28f..1112aca 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "UltraFastACE" uuid = "8bb720ee-daac-48fb-af73-8a282a9cbbd7" authors = ["Christoph Ortner 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"] diff --git a/src/pair.jl b/src/pair.jl index 5e34da0..df35c06 100644 --- a/src/pair.jl +++ b/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 ]) diff --git a/src/uface.jl b/src/uface.jl index c09a09b..0cb0dd1 100644 --- a/src/uface.jl +++ b/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