diff --git a/Project.toml b/Project.toml index 7d4c063..48bdde8 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "Xtals" uuid = "ede5f01d-793e-4c47-9885-c447d1f18d6d" authors = ["SimonEnsemble "] -version = "0.4.8" +version = "0.4.9" [deps] Aqua = "4c88cf16-eb10-579e-8560-4a9242c79595" @@ -19,18 +19,18 @@ StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d" [compat] -Aqua = "~0.5.0" -AtomsBase = "~0.2.0" -Bio3DView = "~0.1.3" -CSV = "0.8, 0.9, 0.10" -DataFrames = "0.22.0, 1.0.0" -FIGlet = "~0.2.0" -Graphs = "1.4.0" -JLD2 = "0.4.9" -MetaGraphs = "~0.7.0" -StaticArrays = "1.3.0" -Unitful = "1.11.0" -julia = "1.6" +Aqua = "0.5" +AtomsBase = "0.2.0" +Bio3DView = "0.1" +CSV = "0.10" +DataFrames = "1.0" +FIGlet = "0.2" +Graphs = "1.4" +JLD2 = "0.4" +MetaGraphs = "0.7" +StaticArrays = "1.3" +Unitful = "1.11" +julia = "1.6, 1.7, 1.8" [extras] Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4" diff --git a/src/crystal.jl b/src/crystal.jl index 7db8220..d1f5118 100644 --- a/src/crystal.jl +++ b/src/crystal.jl @@ -566,7 +566,6 @@ end xyz_filename(crystal::Crystal) = replace(replace(crystal.name, ".cif" => ""), ".cssr" => "") * ".xyz" function write_xyz(crystal::Crystal, filename::AbstractString=xyz_filename(crystal); center_at_origin::Bool=false, kwargs...) - filename = xyz_filename(crystal) atoms = Atoms(crystal.atoms.species, Cart(crystal.atoms.coords, crystal.box) ) # put in Cartesian diff --git a/test/misc.jl b/test/misc.jl index c8f2d65..44a8579 100644 --- a/test/misc.jl +++ b/test/misc.jl @@ -41,6 +41,10 @@ import IOCapture.capture @test isfile(mol2_temp) write_mol2(xtal) @test isfile("SBMOF-1.mol2") + write_xyz(xtal) + @test isfile("SBMOF-1.xyz") + write_xyz(xtal, "foo.xyz") + @test isfile("foo.xyz") end end