improvements

src/DFControl.jl

@@ -57,11 +57,8 @@ module DFControl
     export read_wannier_input
 
     include("plotting.jl")
-    export plot_qe_bands
-    export plot_qe_kpdos
 
     include("server_comm.jl")
-    export read_errors
     export outputs
     export pullfile
     export pullfiles
@@ -84,10 +81,11 @@ module DFControl
     export getdefault_pseudodir
     export getdefault_pseudodirs
     export removedefault
-
+    include("display/overloads.jl")
     if Pkg.installed("Atom") != nothing
         include("display/printing_juno.jl")
     end
+    dfprintln(io::IO, s::String) = println(io, s)
     dfprintln(s::String) = println(s)
     function __init__()
         init_defaults(default_file)

src/display/overloads.jl

@@ -1,14 +1,15 @@
 #printing that is not needed in Atom
 
-function Base.show(io::IO, info::InputData)
-    println("Info name: $(info.name)\n  flags:")
-    for (flag, value) in info.flags
-        println("    $flag => $value")
-    end
-    println("")
-end
 
-function Base.display(block::DataBlock)
+function Base.show(block::InputData)
+    s = """Block name: $(block.name)
+    Block option: $(block.option)
+    Block data:
+    """
+    dfprintln(s)
+    dfprintln(string(block.data) * "\n\n")
+end
+function Base.display(block::InputData)
     s = """Block name: $(block.name)
     Block option: $(block.option)
     Block data:
@@ -17,7 +18,7 @@ function Base.display(block::DataBlock)
     dfprintln(string(block.data) * "\n\n")
 end
 
-function Base.display(data::Array{<:Block})
+function Base.display(data::Vector{InputData})
     map(display, data)
 end
 
@@ -36,12 +37,13 @@ function Base.display(band::DFBand{T}) where T <: AbstractFloat
     dfprintln(string)
 end
 
-function Base.display(bands::Array{<:DFBand})
+function Base.display(bands::Vector{<:DFBand})
     map(display,bands)
 end
 
-function Base.show(job::DFJob)
-    try
-        print_info(job)
-    end
+function Base.show(io::IO, job::DFJob)
+    print_info(job, io)
+end
+function Base.display(io::IO, job::DFJob)
+    print_info(job, io)
 end

src/input.jl

@@ -24,6 +24,7 @@ function DFInput(template::DFInput, filename, newflags...; excs=execs(template),
     input          = deepcopy(template)
     input.filename = filename
     input.execs    = excs
+    input.run      = run
     setflags!(input, newflags..., print=false)
 
     if data != nothing
@@ -49,7 +50,6 @@ package(::DFInput{P}) where P = P
 data(input::DFInput)     = input.data
 data(input::DFInput, name) = getfirst(x-> x.name == name, input.data)
 data(input::Vector{InputData}, name) = getfirst(x-> x.name == name, input.data)
-data(input, name)      = data(input, name).data
 
 exec(input::DFInput, exec::String) = getfirst(x -> contains(x.exec, exec), input.execs)
 execs(input::DFInput) = input.execs

src/job.jl

@@ -842,11 +842,11 @@ end
 
 
 """
-    print_info(job::DFJob, filenames::Vector{String})
+    print_info(job::DFJob, io=STDIN)
 
 Prints general info of the job.
 """
-function print_info(job::DFJob, filenames::Vector{String})
+function print_info(job::DFJob,io=STDIN)
     s = """--------------------
     DFJob:      $(job.name)
     Local_dir:  $(job.local_dir)
@@ -855,10 +855,8 @@ function print_info(job::DFJob, filenames::Vector{String})
     $(length(job.inputs)) calculations
     --------------------
     """
-    dfprintln(s)
+    dfprintln(io, s)
 end
-print_info(job::DFJob)                   = print_info(job, [calc.filename for calc in job.inputs])
-print_info(job::DFJob, filename::String) = print_info(job, [filename])
 
 hasoutput(job::DFJob, input) = ispath(outpath(job, input))
 

src/qe/fileio.jl

@@ -95,20 +95,16 @@ function read_qe_output(filename::String, T=Float64)
                 while !contains(line, "End final coordinates")
 
                     if contains(line, "CELL_PARAMETERS")
-                        out[:alat]            = parse(T, split(line)[end][1:end-1])
+                        out[:alat]            = contains(line, "angstrom") ? :angstrom : parse(T, split(line)[end][1:end-1])
                         out[:cell_parameters] = reshape(T[parse.(T, split(readline(f))); parse.(T, split(readline(f))); parse.(T, split(readline(f)))], (3,3))
                     elseif contains(line, "ATOMIC_POSITIONS")
                         out[:pos_option]      = cardoption(line)
                         line  = readline(f)
-                        atoms = Dict{Symbol,Array{Point3{T},1}}()
+                        atoms = []
                         while !contains(line, "End")
                             s_line = split(line)
                             key    = Symbol(s_line[1])
-                            if key in keys(atoms)
-                                push!(atoms[key], Point3{T}(parse.(T, s_line[2:end])...))
-                            else
-                                atoms[key] = [Point3{T}(parse.(T, s_line[2:end])...)]
-                            end
+                            push!(atoms, key=>Point3{T}(parse.(T, s_line[2:end])...))
                             line = readline(f)
                         end
                         out[:atomic_positions] = atoms