Merge pull request #58 from mfherbst/updates

Add some extra tests

src/atoms.jl

@@ -35,7 +35,7 @@ function Atoms(system::AbstractSystem{D})
     atom_data = Dict{Symbol,Any}(
         :atomic_symbol => atomic_symbols,
         :atomic_number => Int.(atomic_number(system, :)),  # gets messy if not Int
-        :species => s, 
+        :species => s,
         :mass   => mass(system, :)
     )
     atom_data[:position] = map(1:n_atoms) do at

test/atomsbase.jl

@@ -89,12 +89,13 @@ end
 end
 
 @testset "Warning about setting invalid data" begin
+    species = ChemicalSpecies.([:D, :H, :C, :N, :He])
     system = make_test_system(; extra_sysprop=(md=3u"u", symboldata=:abc),
-                                extra_atprop=(massdata=3ones(5)u"u",
-                                              atomic_symbol=[:D, :H, :C, :N, :He])).system
+                              extra_atprop=(massdata=3ones(5)u"u", species)).system
     atoms = @test_logs((:warn, r"Unitful quantity massdata is not yet"),
                        (:warn, r"Writing quantities of type Symbol"),
                        (:warn, r"Unitful quantity md is not yet"),
+                       (:warn, r"Mismatch between atomic numbers and atomic symbols"),
                        match_mode=:any, ExtXYZ.write_dict(Atoms(system)))
 
     @test atoms["arrays"]["species"] == ["H", "H", "C", "N", "He"]
@@ -188,4 +189,4 @@ end
     finally
         isfile(fname) && rm(fname)
     end
-end
+end