made exec handling better

src/fileio.jl

@@ -277,11 +277,11 @@ function read_job_line(line)
     execs = Exec[]
     for (e, flags) in exec_and_flags
         dir, efile = splitdir(e)
-        if occursin("mpirun", e)
+        if occursin("mpi", e)
             push!(execs, Exec(efile, dir, parse_mpi_flags(flags)))
         elseif efile == "wannier90.x"
             push!(execs, Exec(efile, dir, parse_wan_execflags(flags)))
-        elseif any(occursin.(QE_EXECS, (efile,)))
+        elseif any(occursin.(QE_EXECS, (efile,))) && !occursin("pw2wannier90", efile)
             push!(execs, Exec(efile, dir, parse_qeexecflags(flags)))
         elseif any(occursin.(ELK_EXECS, (efile,)))
 	        input = "elk.in"

src/inputAPI.jl

@@ -295,8 +295,8 @@ function gencalc_projwfc(template::DFInput, Emin, Emax, DeltaE, extraflags...; n
     end
     tdegaussflag = flag(template, :degauss)
     degauss = tdegaussflag != nothing ? tdegaussflag : 0.0
-    if hasexec(template, "mpirun")
-        excs = [exec(template, "mpirun"), Exec("projwfc.x", execs(template)[end].dir)]
+    if length(execs(template)) == 2
+        excs = [execs(template)[1], Exec("projwfc.x", execs(template)[end].dir)]
     else
         excs = [Exec("projwfc.x", execs(template)[end].dir)]
     end

src/qe/constants.jl

@@ -4,7 +4,8 @@ const QE_EXECS = [
     "projwfc.x",
     "pp.x",
     "ld1.x",
-    "ph.x"
+    "ph.x",
+    "pw2wannier90.x"
 ]
 #REVIEW: Should we make the flag name a String?
 #QE calls these flags
@@ -132,7 +133,15 @@ function qe_block_variable(exec::AbstractString, flagname)
     return :error, QEFlagInfo()
 end
 
-qe_block_variable(input::DFInput, flagname) = qe_block_variable(execs(input)[2].exec, flagname)
+function qe_exec(input::DFInput{QE})
+    exec = getfirst(x -> x.exec ∈ QE_EXECS, execs(input))
+    if exec === nothing
+        error("Input $input does not have a valid QE executable, please set it first.")
+    end
+    return exec
+end
+
+qe_block_variable(input::DFInput, flagname) = qe_block_variable(qe_exec(input).exec, flagname)
 
-flagtype(input::DFInput{QE}, flag) = eltype(qe_flaginfo(execs(input)[2], flag))
+flagtype(input::DFInput{QE}, flag) = eltype(qe_flaginfo(qe_exec(input), flag))
 flagtype(::Type{QE}, exec, flag) = eltype(qe_flaginfo(exec, flag))

src/types.jl

@@ -179,7 +179,7 @@ function parse_mpi_flags(line::Vector{<:SubString})
     eflags
 end
 
-const RUN_EXECS = ["mpirun"]
+const RUN_EXECS = ["mpirun","mpi","mpiexec"]
 allexecs() = vcat(RUN_EXECS, QE_EXECS, WAN_EXECS, ELK_EXECS)
 parseable_execs() = vcat(QE_EXECS, WAN_EXECS, ELK_EXECS)
 has_parseable_exec(l::String) = occursin(">", l) && any(occursin.(parseable_execs(), (l,)))
@@ -207,7 +207,7 @@ 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"
+is_mpi_exec(exec::Exec)     = occursin("mpi", exec.exec)
 
 function inputparser(exec::Exec)
     if is_qe_exec(exec) 

test/job_control_tests.jl

@@ -83,10 +83,10 @@ setflow!(job, ""=>false)
 setflow!(job, "nscf" => true, "bands" => true)
 @test job.inputs[3].run
 
-
+@show job.inputs
 save(job)
 job2 = DFJob(local_dir)
-
+@show job2.inputs
 begin
     for (calc, calc2) in zip(job.inputs, job2.inputs)
 

test/jobfromcif_tests.jl

@@ -23,7 +23,7 @@ bands_data = Dict(:kpoints => [[0.5, 0.5, 0.5, 100.],
                   :flags => [:verbosity => "high", :nbnd => 8])
 
 nscf_data = merge(bands_data, Dict(:kpoints => [10, 10, 10]))
-calculations = [:vc_relax => (excs, scf_data), :scf => (excs, scf_data), :bands => (excs, bands_data), :nscf =>(excs, nscf_data), :blabla => ([Exec(), Exec()], Dict())]
+calculations = [:vc_relax => (excs, scf_data), :scf => (excs, scf_data), :bands => (excs, bands_data), :nscf =>(excs, nscf_data)]
 
 job = DFJob(name, local_dir, joinpath(testjobpath, "Pt.cif"), calculations,
       :prefix       => "$name",