From c4aaa54b19c620eaf39694607bbedfd6ea9ea00d Mon Sep 17 00:00:00 2001
From: "Michael F. Herbst" <info@michael-herbst.com>
Date: Thu, 31 Oct 2024 17:50:43 +0100
Subject: [PATCH] Fix   AtomsBaseTesting.test_approx_eq issue (#129)

* Updates

* up
---
 lib/AtomsBaseTesting/Project.toml            |  2 +-
 lib/AtomsBaseTesting/src/AtomsBaseTesting.jl |  4 +++-
 lib/AtomsBaseTesting/test/runtests.jl        | 12 ++++++++++++
 3 files changed, 16 insertions(+), 2 deletions(-)

diff --git a/lib/AtomsBaseTesting/Project.toml b/lib/AtomsBaseTesting/Project.toml
index 6a88afb..4689d99 100644
--- a/lib/AtomsBaseTesting/Project.toml
+++ b/lib/AtomsBaseTesting/Project.toml
@@ -1,7 +1,7 @@
 name = "AtomsBaseTesting"
 uuid = "ed7c10db-df7e-4efa-a7be-4f4190f7f227"
 authors = ["JuliaMolSim community"]
-version = "0.3.0"
+version = "0.3.1"
 
 [deps]
 AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
diff --git a/lib/AtomsBaseTesting/src/AtomsBaseTesting.jl b/lib/AtomsBaseTesting/src/AtomsBaseTesting.jl
index ecb8c9d..16f3777 100644
--- a/lib/AtomsBaseTesting/src/AtomsBaseTesting.jl
+++ b/lib/AtomsBaseTesting/src/AtomsBaseTesting.jl
@@ -72,7 +72,9 @@ function test_approx_eq(s::AbstractSystem, t::AbstractSystem;
     end
 
     # Test some things on cell objects
-    @test typeof(cell(s))       == typeof(cell(t))
+    if cell(s) isa PeriodicCell
+        @test maximum(map(rnorm, bounding_box(cell(s)), bounding_box(cell(t)))) < rtol
+    end
     @test periodicity(cell(s))  == periodicity(cell(t))
     @test n_dimensions(cell(s)) == n_dimensions(cell(t))
 
diff --git a/lib/AtomsBaseTesting/test/runtests.jl b/lib/AtomsBaseTesting/test/runtests.jl
index ed9a4f3..bc7369a 100644
--- a/lib/AtomsBaseTesting/test/runtests.jl
+++ b/lib/AtomsBaseTesting/test/runtests.jl
@@ -109,5 +109,17 @@ include("testmacros.jl")
         test_approx_eq(hydrogen, hydrogen)
     end
 
+    @testset "Identical systems with just different units" begin
+        box = 10.26 / 2 * [[0, 0, 1], [1, 0, 1], [1, 1, 0]]u"bohr"
+        box_A = [[uconvert.(u"Å", i[j]) for j in 1:3] for i in box]
+        silicon = AtomsBase.periodic_system([:Si =>  ones(3)/8,
+                                   :Si => -ones(3)/8],
+                                   box, fractional=true)
+        silicon_A = AtomsBase.periodic_system([:Si =>  ones(3)/8,
+                                   :Si => -ones(3)/8],
+                                   box_A, fractional=true)
+        @testpass AtomsBaseTesting.test_approx_eq(silicon, silicon_A)
+    end
+
     # TODO More tests would be useful
 end