execflags

src/inputAPI.jl

@@ -102,13 +102,26 @@ function setdataoption!(input::DFInput, name::Symbol, option::Symbol; print=true
     return input
 end
 
+execs(input::DFInput, exec::String) =
+	filter(x -> occursin(exec, x.exec), input.execs)
 
-execs(input::DFInput, exec::String) = filter(x -> occursin(exec, x.exec), input.execs)
-exec(input::DFInput, exec::String)  = getfirst(x -> occursin(exec, x.exec), input.execs)
-execflags(input::DFInput, exec::String) = [x.flags for x in execs(input, exec)]
-setexecflags!(input::DFInput, exec::String, flags...) = setflags!.(execs(input, exec), (flags,)...)
-setexecdir!(input::DFInput, exec, dir) = setexecdir!.(execs(input, exec), dir)
-rmexecflags!(input::DFInput, exec::String, flags...) = rmflags!.(execs(input, exec), flags...)
+exec(input::DFInput, exec::String) =
+	getfirst(x -> occursin(exec, x.exec), input.execs)
+
+execflags(input::DFInput, exec::String) =
+	[x.exec => x.flags for x in execs(input, exec)]
+
+function setexecflags!(input::DFInput, exec::String, flags...)
+	for e in execs(input, exec)
+		setflags!(e, flags...)
+	end
+end
+
+setexecdir!(input::DFInput, exec, dir) =
+	setexecdir!.(execs(input, exec), dir)
+
+rmexecflags!(input::DFInput, exec::String, flags...) =
+	rmflags!.(execs(input, exec), flags...)
 
 runcommand(input::DFInput) = input.execs[1]
 

src/jobAPI.jl

@@ -262,8 +262,12 @@ execs(job::DFJob, name) =
 
 Goes through the calculations of the job and sets the exec flags to the specified ones.
 """
-setexecflags!(job::DFJob, exec, flags...) =
-    setexecflags!.(job.inputs, (exec, flags)...)
+function setexecflags!(job::DFJob, exec, flags...)
+	for i in job.inputs
+	    setexecflags!(i, exec, flags...)
+    end
+end
+
 """
     rmexecflags!(job::DFJob, exec, flags...)
 

src/types.jl

@@ -180,12 +180,17 @@ end
 
 isparseable(exec::Exec) = exec.exec ∈ parseable_execs()
 
+is_qe_exec(exec::Exec)      = exec.exec ∈ QE_EXECS
+is_wannier_exec(exec::Exec) = exec.exec ∈ WAN_EXECS
+is_elk_exec(exec::Exec)     = exec.exec ∈ ELK_EXECS
+is_mpi_exec(exec::Exec)     = exec.exec == "mpirun"
+
 function inputparser(exec::Exec)
-    if exec.exec ∈ QE_EXECS
+    if is_qe_exec(exec) 
         qe_read_input
-    elseif exec.exec ∈ WAN_EXECS
+    elseif is_wannier_exec(exec)
         wan_read_input
-    elseif exec.exec ∈ ELK_EXECS
+    elseif is_elk_exec(exec)
         elk_read_input
     end
 end
@@ -195,10 +200,21 @@ function setflags!(exec::Exec, flags...)
         flag = isa(f, String) ? getfirst(x -> x.name == f, exec.flags) : getfirst(x -> x.symbol == f, exec.flags)
         if flag != nothing
             flag.value = convert(flag.typ, val)
+        else
+	        for (f1, f2) in zip((is_qe_exec, is_wannier_exec, is_mpi_exec), (qeexecflag, wan_execflag, mpi_flag))
+	        	if f1(exec)
+		        	def_flag = f2(f)
+			        if def_flag != nothing
+				        push!(exec.flags, ExecFlag(def_flag, val))
+				        break
+			        end
+		        end
+	        end
         end
     end
     exec.flags
 end
+
 function rmflags!(exec::Exec, flags...)
     for f in flags
         if isa(f, String)

test/job_control_tests.jl

@@ -147,8 +147,9 @@ setwanenergies!(job, nscf, fermi-7.0, Epad=3.0)
 @test job["wanup"][:dis_froz_max] == 13.2921
 @test job["wanup"][:dis_win_max] == 16.292099999999998
 
-setexecflags!(job, "pw.x", :nk => 230)
+setexecflags!(job, "pw.x", :nk => 230, :ndiag => 3)
 @test DFControl.getfirst(x->x.symbol==:nk, execs(job, "nscf")[2].flags).value == 230
+@test DFControl.getfirst(x->x.symbol==:ndiag, execs(job, "nscf")[2].flags).value == 3
 rmexecflags!(job, "pw.x", :nk)
 @test isempty(filter(x->x.symbol == :nk, execs(job, "nscf")[2].flags))