Merge branch 'master' into remove_cell_vectors

JuliaMolSim · Nov 2, 2024 · 598092e · 598092e
2 parents 6fbf208 + c4aaa54
commit 598092e
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Showing 3 changed files with 16 additions and 2 deletions.
diff --git 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
@@ -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
@@ -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