Updated tests.

epfl-matmat · Mar 4, 2024 · d54dad3 · d54dad3
1 parent eb900e8
commit d54dad3
Show file tree

Hide file tree

Showing 2 changed files with 7 additions and 7 deletions.
diff --git a/test/atomsbase_interface.jl b/test/atomsbase_interface.jl
@@ -25,8 +25,8 @@
     new_general_pos = ComponentVector(atoms = new_positions, strain = strain)
     new_system = update_positions(silicon_supercell, new_general_pos)
 
-    @test position(new_system) == new_positions
-    @test bounding_box(new_system) == bounding_box(silicon_supercell)
+    @test [austrip.(x) for x in position(new_system)] == [austrip.(x) for x in new_positions]
+    @test [austrip.(x) for x in bounding_box(new_system)] == [austrip.(x) for x in bounding_box(silicon_supercell)]
 end
 
 @testitem "AtomsBase interface: check positions+cell updating" setup=[TestCases] begin
@@ -55,8 +55,8 @@ end
     new_general_pos = ComponentVector(atoms = new_positions, strain = strain)
     new_system = update_positions(silicon_supercell, new_general_pos)
 
-    @test position(new_system) == deformed_new_positions
-    @test bounding_box(new_system) == new_lattice
+    @test [austrip.(x) for x in position(new_system)] == [austrip.(x) for x in deformed_new_positions]
+    @test [austrip.(x) for x in bounding_box(new_system)] == [austrip.(x) for x in new_lattice]
 end
 
 @testitem "AtomsBase interface: check positions+cell updating (with mask)" setup=[TestCases] begin
@@ -88,6 +88,6 @@ end
                                       strain = strain)
     new_system = update_not_clamped_positions(silicon_supercell, new_general_pos)
 
-    @test position(new_system) == deformed_new_positions
-    @test bounding_box(new_system) == new_lattice
+    @test [austrip.(x) for x in position(new_system)] == [austrip.(x) for x in deformed_new_positions]
+    @test [austrip.(x) for x in bounding_box(new_system)] == [austrip.(x) for x in new_lattice]
 end
diff --git a/test/geometry_optimization.jl b/test/geometry_optimization.jl
@@ -19,5 +19,5 @@
     optim_options = (f_tol=1e-6, iterations=4, show_trace=false)
 
     results = minimize_energy!(system, calculator; optimizer, optim_options...)
-    @test isapprox(results.u[1], 0; atol=1e-5)
+    @test isapprox(results.optimization_data.u[1], 0; atol=1e-5)
 end