wannier output is parsed

src/DFControl.jl

@@ -58,6 +58,8 @@ module DFControl
     export read_qe_input
     export read_qe_output
     export read_wannier_input
+    export read_wannier_output
+    export readbands
 
     include("plotting.jl")
 

src/fileio.jl

@@ -82,6 +82,34 @@ function write_data(f, data)
         end
     end
 end
+
+Base.length(::Type{<:Number}) = 1
+
+function Base.parse(::Type{NamedTuple{names, types}}, spl::Vector{<:AbstractString}) where {names, types}
+    @assert sum(length.(types.parameters)) == length(spl)
+    tbuf = Vector{Union{types.parameters...}}(undef, length(types.parameters))
+    counter = 1
+    for (i, typ) in enumerate(types.parameters)
+        if typ <: AbstractVector
+            l = length(typ)
+            tbuf[i] = parse(typ, spl[counter:counter+l-1])
+            counter += l
+        else
+            tbuf[i] = parse(typ, spl[counter])
+            counter += 1
+        end
+    end
+    pstring = (tbuf...,)
+    return NamedTuple{names}(pstring)
+end
+Base.parse(::Type{T}, s::AbstractString) where {T <: NamedTuple} = parse(T, split(s))
+
+function Base.parse(::Type{Point{N, T}}, spl::Vector{<:AbstractString}) where {N, T}
+    @assert N == length(spl)
+    return Point{N, T}(parse.(T, spl))
+end
+Base.parse(::Type{T}, s::AbstractString) where {T <: Point} = parse(T, split(s))
+
 #---------------------------BEGINNING GENERAL SECTION-------------------#
 #Incomplete: only works with SBATCH right now
 function write_job_name(f, job::DFJob)

src/input.jl

@@ -324,8 +324,13 @@ function outputdata(input::DFInput; print=true, overwrite=true)
 end
 
 readoutput(input::DFInput{QE}) = read_qe_output(outpath(input))
-readoutput(input::DFInput{Wannier90}) = SymAnyDict()
+readoutput(input::DFInput{Wannier90}) = read_wannier_output(outpath(input))
 
+"""
+    readbands(input::DFInput)
+
+Will try to read bands from the outputfile of the input. Errors when no bands are found
+"""
 function readbands(input::DFInput)
     to = readoutput(input)
     if haskey(to, :bands)

src/wannier90/fileio.jl

@@ -289,3 +289,52 @@ function save(input::DFInput{Wannier90}, structure, filename::String=inpath(inpu
         end
     end
 end
+
+"""
+    read_wannier_output(filename)
+
+Reads an outputfile for wannier.
+Parsed info:
+    :disentanglement,
+    :wannierise,
+    :final_state,
+"""
+function read_wannier_output(filename)
+    DisTuple = NamedTuple{(:Iter, :Ω_i_1, :Ω_i, :δ, :Time), Tuple{Int, Float64, Float64, Float64, Float64}}
+    WanTuple = NamedTuple{(:Iter, :δ_spread, :∇RMS, :Spread, :Time), Tuple{Int, Float64, Float64, Float64, Float64}}
+    WfcTuple = NamedTuple{(:index, :center, :Spread), Tuple{Int, Point3{Float64}, Float64}}
+    data = Dict{Symbol, Any}()
+    open(filename, "r") do f
+        sreadline() = readline(f) |> strip
+        line = sreadline()
+        while !eof(f)
+            if line == "Extraction of optimally-connected subspace"
+                data[:disentanglement] = DisTuple[]
+                for i = 1:4 readline(f) end
+                line = sreadline()
+                while !isempty(line)
+                    push!(data[:disentanglement], parse(DisTuple, split(line)[1:end-2]))
+                    line = sreadline()
+                end
+            elseif line == "Initial State"
+                data[:wannierise] = WanTuple[]
+                line = sreadline()
+                while !occursin("Final State", line)
+                    if occursin("CONV", line)
+                        push!(data[:wannierise], parse(WanTuple, split(line)[1:end-2]))
+                    end
+                    line = sreadline()
+                end
+                data[:final_state] = WfcTuple[]
+                line = sreadline()
+                while !occursin("Sum", line)
+                    line = replace(replace(replace(line, "(" => ""), ")" => ""), "," => "")
+                    push!(data[:final_state], parse(WfcTuple, split(line)[5:end]))
+                    line = sreadline()
+                end
+            end
+            line = sreadline()
+        end
+    end
+    return data
+end

test/job_control_tests.jl

@@ -52,7 +52,9 @@ wanflags = [:write_hr => true, :wannier_plot => true]
 addwancalc!(job, "nscf",:Pt => [:s, :p, :d], Emin=fermi-7.0, Epad=5.0, wanflags=wanflags, print=false)
 @test flag(job, "wan", :write_hr) == flag(job, "wan", :wannier_plot) == true
 
-
+wanout = outputdata(job, "wan")
+@test length(wanout[:final_state]) == 20
+@test length(wanout[:wannierise]) == 203
 job.inputs = job.inputs[1:4]
 
 setflags!(job, :nspin => 2, print=false)