made pseudos a bit more consistent with defaults

louisponet · Jul 1, 2019 · f0ee0a0 · f0ee0a0
1 parent 67b73a9
commit f0ee0a0
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Showing 3 changed files with 7 additions and 6 deletions.
diff --git a/src/defaults.jl b/src/defaults.jl
@@ -2,11 +2,11 @@
 # const default_file = abspath(homedir(),".julia","config","DFControl", "user_defaults.jl")
 const default_file = occursin("cache", first(Base.DEPOT_PATH)) ? abspath(Base.DEPOT_PATH[2], "config","DFControl", "user_defaults.jl") : abspath(Base.DEPOT_PATH[1], "config","DFControl", "user_defaults.jl")
 const default_pseudodirs = Dict{Symbol, String}()
-const default_pseudos = Dict{Symbol, Dict{Symbol, Vector{String}}}()
+const default_pseudos = Dict{Symbol, Dict{Symbol, Vector{Pseudo}}}()
 const default_jobheader = [""]
 
 for el in ELEMENTS
-    default_pseudos[el.symbol] = Dict{Symbol, Vector{String}}()
+    default_pseudos[el.symbol] = Dict{Symbol, Vector{Pseudo}}()
 end
 
 const default_server = "localhost"
@@ -109,11 +109,11 @@ function configuredefault_pseudos(;server = getdefault_server(), pseudo_dirs=get
             pseudo  = pseudos[i]
             element = Symbol(titlecase(String(split(split(pseudo, ".")[1], "_")[1])))
             if element in elsyms
-                t  = String[pseudo]
+                t  = Pseudo[Pseudo(pseudo, pseudo_dirs[name])]
                 # t_expr  = :(String[$pseudo])
                 j = 1
                 while j + i <= length(pseudos) && Symbol(split(pseudos[i + j],".")[1]) == element
-                    push!(t, pseudos[i + j])
+                    push!(t, Pseudo(pseudos[i + j], pseudo_dirs[name]))
                     # push!(t_expr.args,pseudos[i + j])
                     j += 1
                 end

diff --git a/src/structure.jl b/src/structure.jl
@@ -124,7 +124,7 @@ function setpseudos!(structure::AbstractStructure, atoms::Vector{<:AbstractAtom}
 		return
 	end
     for (i, at) in enumerate(atoms)
-        pseudo = Pseudo(getdefault_pseudo(name(at), set, specifier=specifier), dir)
+        pseudo = getdefault_pseudo(name(at), set, specifier=specifier)
         if pseudo == nothing
             @warn "Pseudo for $(name(at)) at index $i not found in set $set."
         else
@@ -177,6 +177,7 @@ function scale_cell!(structure::Structure, v)
 	for at in atoms(structure)
 		at.position_cart = structure.cell' * at.position_cryst
 	end
+	structure.cell
 end
 
 function set_magnetization!(str::Structure, atsym_mag::Pair{Symbol, <:AbstractVector}...)

diff --git a/test/defaults_tests.jl b/test/defaults_tests.jl
@@ -7,5 +7,5 @@ setdefault_server("localhost")
 setdefault_pseudodir(:test, joinpath(testdir, "testassets", "pseudos"))
 configuredefault_pseudos(pseudo_dirs=Dict(:test => getdefault_pseudodirs()[:test]))
 
-@test DFControl.getdefault_pseudo(:Pt, :test) == "Pt.UPF"
+@test DFControl.getdefault_pseudo(:Pt, :test) == Pseudo("Pt.UPF",joinpath(testdir, "testassets", "pseudos"))
 @test DFControl.getdefault_server() == "localhost"