Merge pull request #41 from libAtoms/issue37-2

test for issue #37
libAtoms · Sep 20, 2023 · 1536e57 · 1536e57
2 parents 4e05766 + 4a7f9c1
commit 1536e57
Showing 1 changed file with 31 additions and 0 deletions.
diff --git a/test/atomsbase.jl b/test/atomsbase.jl
@@ -113,3 +113,34 @@ Al       0.11095015       0.09471147      -0.05013464      -0.86219000      -0.7
     @test atoms[1][:tags] == new_atoms[1][:tags]
     @test atoms[2][:tags] == new_atoms[2][:tags]
 end
+
+@testset "AtomsBase missing cell" begin
+    fname = tempname()
+    try
+        text = """13
+        Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.79083251953125 pbc="T T T"
+        C       -5.13553286       0.00000000       0.00000000       0.00006186      -0.00000000       0.00000000
+        H       -5.72485781      -0.91726500       0.00000000      -0.00001280       0.00000756       0.00000000
+        H       -5.72485781       0.91726500       0.00000000      -0.00001280      -0.00000756      -0.00000000
+        C       -3.82464290       0.00000000       0.00000000      -0.00004186       0.00000000       0.00000000
+        C       -2.55226111       0.00000000       0.00000000       0.00003090      -0.00000000      -0.00000000
+        C       -1.27494299       0.00000000       0.00000000      -0.00009426       0.00000000      -0.00000000
+        C        0.00000000       0.00000000       0.00000000       0.00000000      -0.00000000      -0.00000000
+        C        1.27494299       0.00000000       0.00000000       0.00009426       0.00000000       0.00000000
+        C        2.55226111       0.00000000       0.00000000      -0.00003090      -0.00000000       0.00000000
+        C        3.82464290       0.00000000       0.00000000       0.00004186       0.00000000      -0.00000000
+        H        5.72485781       0.00000000       0.91726500       0.00001280      -0.00000000      -0.00000756
+        H        5.72485781       0.00000000      -0.91726500       0.00001280       0.00000000       0.00000756
+        C        5.13553286       0.00000000       0.00000000      -0.00006186      -0.00000000      -0.00000000
+        """
+        open(fname, "w") do io
+            print(io, text)
+        end
+
+        atoms = ExtXYZ.load(fname)
+        box = bounding_box(atoms)
+        @test [box[dim][dim] for dim=1:3] == [Inf * u"bohr" for dim=1:3]
+    finally
+        isfile(fname) && rm(fname)
+    end
+end