tests for data utils, including reference tests for ACE descriptors

Author: swyant

test/data/data_utils_tests.jl

@@ -0,0 +1,85 @@
+using Unitful 
+using InteratomicPotentials
+
+# TODO: Many tests needed to be added for structs/fns in Data section
+
+#= 
+This data is a small subset of the TiAl_tutorial.xyz artifact that was used for
+testing and documentation in Ace1pack https://github.com/ACEsuit/ACE1pack.jl
+=# 
+TiAl_ds = load_data("./data/TiAl_examples.xyz", ExtXYZ(u"eV", u"Å"))
+
+ace = ACE(species           = [:Ti, :Al],
+          body_order        = 3,
+          polynomial_degree = 6,
+          wL                = 1.5,
+          csp               = 1.0,
+          r0                = 2.9,
+          rcutoff           = 5.5 )
+
+e_descr = compute_local_descriptors(TiAl_ds, ace; pbar=false)
+@test length(e_descr) == 5
+@test typeof(e_descr) <: Vector{LocalDescriptors}
+@test length(e_descr[1]) == 2  # num atoms in 1st config
+@test length(e_descr[end]) == 54  # num atoms in last config
+@test length(e_descr[1][1]) == 104  # number local descrs
+
+#TODO need to document reference better, preferably w/ repro Manifest.toml etc.
+#long-run, should do more than spot-checking
+@testset "data_utils: local descriptors ref check" begin 
+    #= 
+    spot-checking descriptor values (and order), based off of the above basis 
+    IP.jl v.0.2.7
+    ACE1 v0.10.7
+    JuLIP v0.11.5
+    Julia 1.9.2+0.aarch64.apple.darwin14
+    =#
+
+    ed_vals11 = get_values(e_descr[1][1])
+    ed_vals32 = get_values(e_descr[3][2]) 
+    ed_vals51 = get_values(e_descr[5][1])
+
+    @test ed_vals11[10]     ≈ 0.0 
+    @test ed_vals11[end-15] ≈ -5.541800263121354  #TODO should actual specify tols
+
+    @test ed_vals32[1]  ≈ 0.9105447479710141 
+    @test ed_vals32[52] ≈ 7.927103583234019
+
+    @test ed_vals51[100] ≈ -0.3889692376173769
+    @test ed_vals51[end] ≈ 4.344079434030667
+end
+ 
+f_descr = compute_force_descriptors(TiAl_ds,ace; pbar=false)
+@test length(f_descr) ==5 
+@test typeof(f_descr) <: Vector{ForceDescriptors} 
+@test length(f_descr[1]) == 2 
+@test length(f_descr[end]) == 54 
+@test length(f_descr[1][1]) == 3 # 3 cartesian directions
+@test length(get_values(f_descr[1][1])[1]) == 104 
+
+@testset "data_utils: force descriptors ref check" begin 
+    #= 
+    spot-checking descriptor values (and order), based off of the above basis 
+    IP.jl v.0.2.7
+    ACE1 v0.10.7
+    JuLIP v0.11.5
+    Julia 1.9.2+0.aarch64.apple.darwin14
+    =#
+
+    fd_vals11_1 = get_values(f_descr[1][1])[1]
+    fd_vals32_2 = get_values(f_descr[3][2])[2]
+    fd_vals51_3 = get_values(f_descr[5][1])[3]
+
+    @test fd_vals11_1[14]  ≈ 0.0
+    @test fd_vals11_1[66]  ≈ 0.21012541753661917
+    @test fd_vals11_1[90]  ≈ 0.07680220708487306 
+    @test fd_vals11_1[end] ≈ 0.0
+
+    @test fd_vals32_2[7]  ≈ 0.09927939932561863
+    @test fd_vals32_2[31] ≈ -1.1185724606158156 
+    @test fd_vals32_2[80] ≈ 1.780519258001138
+
+    @test fd_vals51_3[23]  ≈ 0.0
+    @test fd_vals51_3[50]  ≈ 8.247266509962259
+    @test fd_vals51_3[end] ≈ 8.194593298142163
+end

test/runtests.jl

@@ -21,4 +21,7 @@ using Test
     @testset "Learning Tests" begin
         include("learning/linear_tests.jl")
     end
+    @testset "Data Tests" begin 
+        include("data/data_utils_tests.jl")
+    end
 end