wanflags are parsed on build

.gitignore

@@ -15,3 +15,5 @@ deps/python2/
 assets/mpirunflags\.jl
 
 deps/mpirunflags\.jl
+
+deps/wannier90flags\.jl

deps/asset_init.jl

@@ -1,11 +1,34 @@
+function writefbodyline(f, indent, s)
+    for i=1:indent
+        write(f, "\t")
+    end
+    write(f, "$s\n")
+end
 
-open(joinpath(@__DIR__, "mpirunflags.jl"), "w") do wf
-    function writefbodyline(indent, s)
-        for i=1:indent
-            write(wf, "\t")
-        end
-        write(wf, "$s\n")
+function fort2julia(f_type)
+    f_type = lowercase(f_type)
+    if f_type == "real"
+        return Float32
+    elseif f_type == "real(kind=dp)"
+        return Float64
+    elseif f_type == "complex(kind=dp)"
+        return Complex{Float64}
+    elseif occursin("character", f_type)
+        return String
+    elseif f_type == "string"
+        return String
+    elseif f_type == "integer"
+        return Int
+    elseif f_type == "logical"
+        return Bool
+    elseif occursin(".D", f_type)
+        return replace(f_type, "D" => "e")
+    else
+        return Nothing
     end
+end
+
+open(joinpath(@__DIR__, "mpirunflags.jl"), "w") do wf
     write(wf, "_MPIFLAGS() = ExecFlag[\n")
     # writefbodyline(1, "flags = ")
     open(joinpath(@__DIR__, "..", "assets","mpirun_man.txt"), "r") do f
@@ -47,11 +70,28 @@ open(joinpath(@__DIR__, "mpirunflags.jl"), "w") do wf
                     symbols = [Symbol(name)]
                 end
                 for symbol in symbols
-                    writefbodyline(1,"""ExecFlag(Symbol("$symbol"), "$name", $type, "$description", nothing),""")
+                    writefbodyline(wf, 1,"""ExecFlag(Symbol("$symbol"), "$name", $type, "$description", nothing),""")
                 end
             end
         end
     end
-    writefbodyline(1,"""ExecFlag(:dummy, "dummy", Nothing, "dummy", nothing)""")
-    writefbodyline(0,"]")
+    writefbodyline(wf, 0,"]")
+end
+
+open(joinpath(@__DIR__, "wannier90flags.jl"), "w") do wf
+    write(wf, "_WANFLAGS() = Dict{Symbol, Type}(\n")
+    open(joinpath(@__DIR__, "..", "assets", "inputs", "wannier", "input_flags.txt"), "r") do f
+        while !eof(f)
+            line = readline(f)
+            if isempty(line) || line[1] == '!'
+                continue
+            else
+                s_line    = split(line, "::")
+                flag      = Symbol(strip(strip(split(split(split(s_line[end], "=")[1],"(")[1],"!")[1], ':')))
+                fl_type   = fort2julia(strip(split(s_line[1])[1],','))
+                writefbodyline(wf, 1, """Symbol("$flag") => $fl_type,""")
+            end
+        end
+    end
+    write(wf, ")")
 end

src/DFControl.jl

@@ -90,7 +90,6 @@ module DFControl
         # end
         init_defaults(default_file)
         init_QEInputInfos()
-        init_wan_control_flags()
     end
 
     const UNDO_JOBS = DFJob[]

src/job.jl

@@ -623,7 +623,7 @@ addwancalc!(job::DFJob, template::String="nscf", args...; kwargs...) =
     addwancalc!(job, input(job, template), args...; kwargs...)
 
 "Automatically calculates and sets the wannier energies. This uses the projections, `Emin` and the bands to infer the other limits.\n`Epad` allows one to specify the padding around the inner and outer energy windows"
-function setwanenergies!(job::DFJob, Emin::AbstractFloat, bands; Epad=5.0, print=true)
+function setwanenergies!(job::DFJob, bands, Emin::AbstractFloat; Epad=5.0, print=true)
     wancalcs = filter(x -> package(x) == Wannier90, job.inputs)
     @assert length(wancalcs) != 0 error("Job ($(job.name)) has no Wannier90 calculations, nothing todo.")
     nbnd = sum([sum(orbsize.(t)) for  t in projections(job)])

src/wannier90/constants.jl

@@ -1,19 +1,5 @@
 
-const WannierControlFlags = Dict{Symbol, Type}()
-function init_wan_control_flags()
-    open(joinpath(@__DIR__, "..", "..", "assets", "inputs", "wannier", "input_flags.txt"), "r") do f
-        while !eof(f)
-            line = readline(f)
-            if line == "" || line[1] == '!'
-                continue
-            else
-                s_line    = split(line)
-                flag      = Symbol(split(s_line[end],"(")[1])
-                fl_type   = fort2julia(strip(s_line[1],','))
-                WannierControlFlags[flag] = fl_type
-            end
-        end
-    end
-end
-flagtype(::Type{Wannier90}, flag) = haskey(WannierControlFlags, flag) ? WannierControlFlags[flag] : Nothing
+include(joinpath(depsdir, "wannier90flags.jl"))
+const WANFLAGS = _WANFLAGS()
+flagtype(::Type{Wannier90}, flag) = haskey(WANFLAGS, flag) ? WANFLAGS[flag] : Nothing
 flagtype(::DFInput{Wannier90}, flag) = flagtype(Wannier90, flag)

test/job_control_tests.jl

@@ -129,7 +129,7 @@ end
 testorbs = [:s, :p]
 setprojections!(job, :Pt => testorbs)
 @test convert.(Symbol, [p.orb for p in projections(job, :Pt)]) == testorbs
-setwanenergies!(job, fermi-7.0, read_qe_bands_file(outpath(nscf)), Epad=3.0, print=false)
+setwanenergies!(job, read_qe_bands_file(outpath(nscf)), fermi-7.0,  Epad=3.0, print=false)
 
 @test flag(job, :dis_froz_max) == 13.2921
 @test flag(job, :dis_win_max) == 16.292099999999998