diff --git a/src/ASEconvert.jl b/src/ASEconvert.jl index 0a01583..27dd86b 100644 --- a/src/ASEconvert.jl +++ b/src/ASEconvert.jl @@ -97,7 +97,7 @@ function convert_ase(system::AbstractSystem{D}) where {D} # TODO Implement and make use of a property interface on the system level info = Dict(string(k) => v for (k, v) in system.data) else - info = Dict{String,Any}() + info = Dict{String, Any}() end ase.Atoms(; symbols, positions, cell, pbc, velocities, info, extra...) diff --git a/test/runtests.jl b/test/runtests.jl index 2aea7e8..c823666 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -112,11 +112,13 @@ end @test velocity(bulk_Fe) == [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]u"Å/s" end - @testset "Writing files using ASE" begin mktempdir() do d - file = joinpath(d, "output.xyz") - ase.io.write(file, convert_ase(system)) + @testset "Writing files using ASE" begin + mktempdir() do d + file = joinpath(d, "output.xyz") + ase.io.write(file, convert_ase(system)) - newsystem = ExtXYZ.Atoms(ExtXYZ.read_frame(file)) - test_approx_eq(system, newsystem; atol=1e-7, ignore_missing=true) - end end + newsystem = ExtXYZ.Atoms(ExtXYZ.read_frame(file)) + test_approx_eq(system, newsystem; atol=1e-7, ignore_missing=true) + end + end end