Add :diagonal option to test_approx_equal (#73)

JuliaMolSim · Jun 5, 2023 · 8455523 · 8455523
1 parent 144ea82
commit 8455523
Show file tree

Hide file tree

Showing 2 changed files with 17 additions and 4 deletions.
diff --git a/lib/AtomsBaseTesting/src/AtomsBaseTesting.jl b/lib/AtomsBaseTesting/src/AtomsBaseTesting.jl
@@ -148,10 +148,14 @@ function make_test_system(D=3; drop_atprop=Symbol[], drop_sysprop=Symbol[],
         box = [[1.54732, 0.0, 0.0],
                [-0.807289, 0.4654985, 0.0],
                [-0.500870, 0.5615117, 0.7928950]]u"Å"
+    elseif cellmatrix == :diagonal
+        box = [[1.54732, 0.0, 0.0],
+              [0.0, 0.4654985, 0.0],
+              [0.0, 0.0, 0.7928950]]u"Å"
     else
-        box = [[-1.50304, 0.850344, 0.717239],
-               [ 0.36113, 0.008144, 0.814712],
-               [ 0.06828, 0.381122, 0.129081]]u"Å"
+        box = [[1.50304, 0.850344, 0.717239],
+               [ 0.36113, 1.008144, 0.814712],
+               [ 0.06828, 0.381122, 2.129081]]u"Å"
     end
     bcs = [Periodic(), Periodic(), DirichletZero()]
     system = atomic_system(atoms, box, bcs; sysprop...)

diff --git a/lib/AtomsBaseTesting/test/runtests.jl b/lib/AtomsBaseTesting/test/runtests.jl
@@ -13,18 +13,27 @@ include("testmacros.jl")
             box = reduce(hcat, bounding_box(case.system))
             @test UpperTriangular(box) != box
             @test LowerTriangular(box) != box
+            @test Diagonal(box) != box
         end
         let case = make_test_system(; cellmatrix=:upper_triangular)
             box = reduce(hcat, bounding_box(case.system))
             @test UpperTriangular(box) == box
             @test LowerTriangular(box) != box
+            @test Diagonal(box) != box
         end
         let case = make_test_system(; cellmatrix=:lower_triangular)
             box = reduce(hcat, bounding_box(case.system))
             @test UpperTriangular(box) != box
             @test LowerTriangular(box) == box
+            @test Diagonal(box) != box
         end
-
+        let case = make_test_system(; cellmatrix=:diagonal)
+            box = reduce(hcat, bounding_box(case.system))
+            @test Diagonal(box) == box
+            @test UpperTriangular(box) == box
+            @test LowerTriangular(box) == box
+        end
+
         @test  hasatomkey(make_test_system().system,                            :vdw_radius)
         @test !hasatomkey(make_test_system(; drop_atprop=[:vdw_radius]).system, :vdw_radius)