fixed hp parsing

Author: louisponet

Project.toml

@@ -2,7 +2,7 @@ name = "DFControl"
 uuid = "1e31e15d-4957-550d-a244-318eced754ae"
 authors = ["Louis Ponet <[email protected]>"]
 repo = "https://github.com/louisponet/DFControl.jl.git"
-version = "0.5.28"
+version = "0.5.29"
 
 [deps]
 ANSIColoredPrinters = "a4c015fc-c6ff-483c-b24f-f7ea428134e9"

src/Client/job.jl

@@ -357,27 +357,24 @@ Finds the output files for each of the calculations of a [`Job`](@ref), and grou
 function outputdata(job::Job; calcs=map(x->x.name, job.calculations), extra_parse_funcs=Dict())
     server = Server(job.server)
     out = Dict{String, Dict{Symbol, Any}}()
-    for c in calcs
-        calculation = job[c]
-        p = joinpath(job, calculation.outfile)
-        if ispath(server, p)
-            if Calculations.isprojwfc(calculation)
-                dos_files = filter(x->any(y-> occursin(string(y.name), x), job.structure.atoms), searchdir(job, "pdos_a"))
-                extra_files = String[] 
-                dir = mkdir(tempname())
-                for e in dos_files
-                    tfp = joinpath(dir, splitpath(e)[end])
-                    write(tfp, read(server, e))
-                    push!(extra_files, tfp)
+    calculations = map(x->job[x], calcs)
+    tdir = tempname()
+    RemoteHPC.pull(job, tdir, infiles=false, calcs=calculations)
+    for c in calculations
+        of = Calculations.outfiles(c)
+        main_file = joinpath(tdir, of[1])
+        if ispath(main_file)
+            extra_files = String[]
+            if length(of) > 1
+                for f in of[2:end]
+                    append!(extra_files, searchdir(tdir, f))
                 end
-            else
-                extra_files = String[]
             end
             try
-                out[c] = FileIO.outputdata(calculation, IOBuffer(read(server, p)), extra_files...; extra_parse_funcs = get(extra_parse_funcs, c, Pair{String}[]))
+                out[c.name] = FileIO.outputdata(c, IOBuffer(read(main_file)), extra_files...; extra_parse_funcs = get(extra_parse_funcs, c.name, Pair{String}[]))
                 for strkey in (:initial_structure, :final_structure) 
-                    if haskey(out[c], strkey)
-                        for a in out[c][strkey].atoms
+                    if haskey(out[c.name], strkey)
+                        for a in out[c.name][strkey].atoms
                             a.pseudo.server = job.server
                         end
                     end

src/FileIO/qe.jl

@@ -39,7 +39,7 @@ function qe_parse_output(c::Calculation{QE}, files...; kwargs...)
     if Calculations.isprojwfc(c)
         return qe_parse_projwfc_output(files...)
     elseif Calculations.ishp(c)
-        return qe_parse_hp_output(files[1]; kwargs...)
+        return qe_parse_hp_output(files...; kwargs...)
     elseif Calculations.ispw(c)
         return qe_parse_pw_output(files[1]; kwargs...)
     end
@@ -874,7 +874,11 @@ end
 
 function qe_parse_pert_at(out, line, f)
     sline = split(line)
-    nat = parse(Int, sline[3])
+    if sline[1] == "Atom"
+        nat = 1
+    else
+        nat = parse(Int, sline[3])
+    end
     out[:pert_at] = []
     readline(f)
     for i in 1:nat
@@ -902,19 +906,10 @@ end
 const QE_HP_PARSE_FUNCS = ["will be perturbed" => qe_parse_pert_at,
                            "Hubbard U parameters:" => qe_parse_Hubbard_U]
 
-function qe_parse_hp_output(file; parse_funcs = Pair{String,<:Function}[])
-    out = parse_file(file, QE_HP_PARSE_FUNCS; extra_parse_funcs = parse_funcs)
-    dir = splitdir(file)[1]
-    hub_files = searchdir(dir, ".Hubbard_parameters.dat")
-    if length(hub_files) > 1
-        @warn "Found multiple .Hubbard_parameters.dat files. Using $(hub_files[1]) (remove and read again if this is undesired)"
-    elseif isempty(hub_files)
-        return out 
-    end
-        
-    hubbard_file = hub_files[1]
-    if ispath(hubbard_file)
-        parse_file(hubbard_file, QE_HP_PARSE_FUNCS; extra_parse_funcs = parse_funcs, out = out)
+function qe_parse_hp_output(hp_file, hubbard_files...; parse_funcs = Pair{String,<:Function}[])
+    out = parse_file(hp_file, QE_HP_PARSE_FUNCS; extra_parse_funcs = parse_funcs)
+    if !isempty(hubbard_files)
+        parse_file(hubbard_files[1], QE_HP_PARSE_FUNCS; extra_parse_funcs = parse_funcs, out = out)
     end
     return out
 end