fix change_kpoints!

notes.txt

@@ -1,4 +1,4 @@
 TODO:
     -> Implement error checking!
 
-TODO: pseudos 
+TODO:  

src/DFControl.jl

@@ -4,13 +4,18 @@ module DFControl
     using RecipesBase
     using StaticArrays
     using GeometryTypes
-    include("types.jl")
+
+    include("atom.jl")
     export element
     export AbstractAtom
     export Atom
+
+    include("structure.jl")
     export AbstractStructure
     export Structure
+    export cif2structure
 
+    include("types.jl")
     export Band
     export DFBand
 

src/job.jl

@@ -930,7 +930,7 @@ function undo(job::DFJob)
 end
 
 """
-    add_bands_calculation!(job::DFJob, k_path::Array{Array{<:AbstractFloat,1},1})
+    add_bands_calculation!(job::DFJob, k_path::Vector{Vector{T}}; filename="bands.in", run=true) where T<:AbstractFloat
 
 Checks if there is an scf calculation in the job and takes it's inputs to generate a bands calculation along the given k-path.
 """

src/qe/input.jl

@@ -194,7 +194,7 @@ end
 
 Changes the data in the k point `DataBlock` inside the specified calculation. The format is `[(ka, kb, kc, nk),...]`. This format is to be used with a `'bands'` calculation.
 """
-function change_kpoints!(input::QEInput, k_grid::Vector{NTuple{4, <:AbstractFloat}}; print=true, k_option=:crystal_b)
+function change_kpoints!(input::QEInput, k_grid::Vector{NTuple{4, T}}; print=true, k_option=:crystal_b) where T<:AbstractFloat
     calc = get_flag(input, :calculation)
     @assert calc == "'bands'" warn("Expected calculation to be 'bands', got $calc.")
     @assert k_option in [:tpiba_b, :crystal_b, :tpiba_c, :crystal_c] error("Only $([:tpiba_b, :crystal_b, :tpiba_c, :crystal_c]...) are allowed as a k_option, got $k_option.")
@@ -213,6 +213,6 @@ function change_kpoints!(input::QEInput, k_grid::Vector{NTuple{4, <:AbstractFloa
                        otherwise bands won't get printed.")
         end
     end
-    change_data!(input, :k_points, k_grid, option = k_option, print)
+    change_data!(input, :k_points, k_grid, option = k_option, print = print)
     return input
 end

src/types.jl

@@ -1,7 +1,5 @@
 Base.convert(::Type{Point3{T}}, x::Vector{T}) where T<:AbstractFloat = Point3{T}(x[1], x[2], x[3])
 
-include("atom.jl")
-include("structure.jl")
 
 abstract type Band end