Fix testing of isolated systems (#105)

JuliaMolSim · Jun 26, 2024 · cc48fcc · cc48fcc
1 parent c53733c
commit cc48fcc
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Showing 2 changed files with 14 additions and 2 deletions.
diff --git a/lib/AtomsBaseTesting/src/AtomsBaseTesting.jl b/lib/AtomsBaseTesting/src/AtomsBaseTesting.jl
@@ -22,7 +22,11 @@ function test_approx_eq(s::AbstractSystem, t::AbstractSystem;
         @test method(s) == method(t)
     end
 
-    @test maximum(map(rnorm, bounding_box(s), bounding_box(t))) < rtol
+    if isinfinite(s)
+        @test isinfinite(t)
+    else
+        @test maximum(map(rnorm, bounding_box(s), bounding_box(t))) < rtol
+    end
     for method in (position, atomic_mass)
         @test maximum(map(rnorm, method(s), method(t))) < rtol
         @test rnorm(method(s, 1), method(t, 1)) < rtol
@@ -84,7 +88,7 @@ function test_approx_eq(s::AbstractSystem, t::AbstractSystem;
 
         if s[prop] isa Quantity
             @test rnorm(s[prop], t[prop]) < rtol
-        elseif prop in (:bounding_box, )
+        elseif prop in (:bounding_box, ) && !isinfinite(s)
             @test maximum(map(rnorm, s[prop], t[prop])) < rtol
         else
             @test s[prop] == t[prop]

diff --git a/lib/AtomsBaseTesting/test/runtests.jl b/lib/AtomsBaseTesting/test/runtests.jl
@@ -91,5 +91,13 @@ include("testmacros.jl")
         @testpass test_approx_eq(case.system, case.system)
     end
 
+    @testset "test_approx_eq for isolated molecules" begin
+        hydrogen = isolated_system([
+            :H => [0, 0, 0.]u"Å",
+            :H => [0, 0, 1.]u"Å",
+        ])
+        test_approx_eq(hydrogen, hydrogen)
+    end
+
     # TODO More tests would be useful
 end