✅ Convert args to atomic units for consistency

Author: Alexsp32

test/Analysis/diatomic.jl

@@ -13,6 +13,6 @@ using JLD2
     atoms, initial_positions, cell=NQCDynamics.convert_from_ase_atoms(desorption_trajectory_ase[1])
     simulation=Simulation(atoms, AdiabaticASEModel(desorption_trajectory_ase[1]), cell=cell)
     diatomic_indices=[55,56]
-    @test Analysis.Diatomic.get_desorption_frame(desorption_dynamicsvariables, diatomic_indices, simulation; surface_distance_threshold=2.4u"Å") == 2675
-    @test Analysis.Diatomic.get_desorption_angle(desorption_dynamicsvariables, diatomic_indices, simulation; surface_distance_threshold=2.4u"Å") ≈ 28.05088202518
-end
+    @test Analysis.Diatomic.get_desorption_frame(desorption_dynamicsvariables, diatomic_indices, simulation; surface_distance_threshold=austrip(2.4u"Å")) == 2675
+    @test Analysis.Diatomic.get_desorption_angle(desorption_dynamicsvariables, diatomic_indices, simulation; surface_distance_threshold=austrip(2.4u"Å")) ≈ 28.05088202518
+end