xyz filename fix (#173)

SimonEnsemble · Sep 19, 2022 · 04480e0 · 04480e0
1 parent cd020bb
commit 04480e0
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Showing 3 changed files with 17 additions and 14 deletions.
diff --git a/Project.toml b/Project.toml
@@ -1,7 +1,7 @@
 name = "Xtals"
 uuid = "ede5f01d-793e-4c47-9885-c447d1f18d6d"
 authors = ["SimonEnsemble <cory.simon@oregonstate.edu>"]
-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
@@ -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
@@ -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