hp parsing

Author: louisponet

src/Client/job.jl

@@ -358,8 +358,14 @@ function outputdata(job::Job; calcs=map(x->x.name, job.calculations), extra_pars
     server = Server(job.server)
     out = Dict{String, Dict{Symbol, Any}}()
     calculations = map(x->job[x], calcs)
-    tdir = tempname()
-    RemoteHPC.pull(job, tdir, infiles=false, calcs=calculations)
+    
+    if !Jobs.runslocal(job)
+        tdir = tempname()
+        RemoteHPC.pull(job, tdir, infiles=false, calcs=calculations)
+    else
+        tdir = job.dir
+    end
+    
     for c in calculations
         of = Calculations.outfiles(c)
         main_file = joinpath(tdir, of[1])

src/FileIO/qe.jl

@@ -903,8 +903,18 @@ function qe_parse_Hubbard_U(out, line, f)
     end
 end
 
+function qe_parse_HP_error(out, line, f)
+    out[:error] = true
+    while !occursin("E_Fermi", line)
+        line = readline(f)
+    end
+    fermi_dos = parse(Float64, split(line)[end])
+    out[:fermi_dos] = fermi_dos
+end
+
 const QE_HP_PARSE_FUNCS = ["will be perturbed" => qe_parse_pert_at,
-                           "Hubbard U parameters:" => qe_parse_Hubbard_U]
+                           "Hubbard U parameters:" => qe_parse_Hubbard_U,
+                           "WARNING: The Fermi energy shift is zero or too big!" => qe_parse_HP_error]
 
 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)