Add unit tests for diatomic analysis functions for desorption

.gitignore

@@ -7,4 +7,6 @@ dev/
 *.dat
 !/.gitignore
 !/.github
-!/.codecov.yml
+!/.codecov.yml
+!/test/artifacts/desorption_dynamics.jld2
+!/test/artifacts/desorption_test.xyz

test/Analysis/diatomic.jl

@@ -0,0 +1,21 @@
+using Test
+using NQCDynamics
+using Unitful, UnitfulAtomic
+using PyCall
+using NQCDynamics, NQCModels
+using JLD2
+
+@testset "Desorption Analysis" begin
+    ase_io=pyimport("ase.io")
+    desorption_trajectory_ase=ase_io.read("artifacts/desorption_test.xyz", index=":")
+    desorption_dynamicsvariables=jldopen("artifacts/desorption_dynamics.jld2")["trajectory"]
+    # Make a dummmy simulation out of the first structure (we don't need a working potential to test. )
+    atoms, initial_positions, cell=NQCDynamics.NQCBase.convert_from_ase_atoms(desorption_trajectory_ase[1])
+    simulation=Simulation(atoms, AdiabaticASEModel(desorption_trajectory_ase[1]), cell=cell)
+    diatomic_indices=[55,56]
+    @test @time "DesorptionFrame - No views" get_desorption_frame_noviews(desorption_dynamicsvariables, diatomic_indices, simulation; surface_distance_threshold=2.4u"Å") == 2675
+    @test @time "DesorptionFrame - With views" get_desorption_frame_views(desorption_dynamicsvariables, diatomic_indices, simulation; surface_distance_threshold=2.4u"Å") == 2675
+    @test @time "DesorptionAngle - No views" get_desorption_angle(desorption_dynamicsvariables, diatomic_indices, simulation; surface_distance_threshold=2.4u"Å", evaluation_function=get_desorption_frame_noviews) ≈ 28.05088202518
+    @test @time "DesorptionAngle - With views" get_desorption_angle(desorption_dynamicsvariables, diatomic_indices, simulation; surface_distance_threshold=2.4u"Å", evaluation_function=get_desorption_frame_views) ≈ 28.05088202518
+end
+