added tests and updates

examples/1createandrun_job_from_cif.jl

@@ -14,7 +14,10 @@ name = "Si" #this name will also be given to the Structure inside the DFJob
 local_dir = "/home/ponet/Documents/Si"
 server_dir = "/home/ponet/Si"
 bin_dir = "/usr/local/bin" #this is defaulted to the users bin dir = "~/bin/", it is the directory where pw.x etc will be called from
-runcommand = Exec("mpirun", bin_dir, Dict{Symbol, Any}(:np => 24)) #this is the run command before the executable of the calculation and it's flags
+
+execs = [Exec("mpirun", bin_dir, Dict{Symbol, Any}(:np => 24)), Exec("pw.x", bin_dir, Dict{Symbol, Any}(:nk => 2))]
+ #These execs are what will ultimately run the input, namely they will get pasted one after the other in the line of the job file.
+ #If you don't want to use mpirun, just insert an Exec().
 
 pseudo_set = :pbesol #nonrelativistic calculation ( assumes you set up the pseudos, as demonstrated in the README)
 pseudo_specifier = "paw" #this selects the correct pseudo if multiple belong to the pseudo_set. If you don't specify this, the first one in the set will be used.
@@ -28,18 +31,20 @@ header = ["#SBATCH -N 1", "#SBATCH --ntasks-per-node=24",
 #The various calculations we want to run and the flags and data to pass to them are defined in two ways:
 #   - calculation specific flags and data are associated with the calculation they belong to
 #   - common flags can be defined as Pair{Symbol, Any} varargs at the end of the constructor call.
-scf_data = Dict(:k_points => (6, 6, 6, 1, 1, 1), :flags => [:verbosity => "'low'"])
-bands_data = Dict(:k_points => [(0.5, 0.5, 0.5, 100.),
-                                (0.0, 0.0, 0.0, 100.),
-                                (0.0, 0.5, 0.0, 1.)],
+
+scf_data = Dict(:k_points => [6, 6, 6, 1, 1, 1], :flags => [:verbosity => "'low'"])
+bands_data = Dict(:k_points => [[0.5, 0.5, 0.5, 100.],
+                                [0.0, 0.0, 0.0, 100.],
+                                [0.0, 0.5, 0.0, 1.]],
                   :flags => [:verbosity => "'high'", :nbnd => 8])
 
-calculations = [:scf => ("pw.x", scf_data), :bands => ("pw.x", bands_data)] #the order here is the order in which the calculations will run! The first string in the tuple is the executable name that will be ran, which should be in the bin dir.
+nscf_data = merge(bands_data, Dict(:k_points => (10, 10, 10)))
+ #the order here is the order in which the calculations will run! The first string in the tuple is the executable name that will be ran, which should be in the bin dir.
 
 #Now we load the cif file and create a `DFJob` from it.
 
 job = DFJob(name, local_dir, "/home/ponet/Downloads/9011998.cif", calculations,
-      :prefix       => "'silicon'",
+      :prefix       => "'$name'",
       :restart_mode => "'from_scratch'",
       :ecutwfc      => 18.0,
       :mixing_mode  => "'plain'",
@@ -48,7 +53,6 @@ job = DFJob(name, local_dir, "/home/ponet/Downloads/9011998.cif", calculations,
       #kwargs
       server_dir  = server_dir,
       bin_dir     = bin_dir,
-      runcommand = runcommand,
       header      = header,
       pseudo_set  = :pbesol,
       pseudo_specifier = pseudo_specifier

src/DFControl.jl

@@ -17,49 +17,24 @@ module DFControl
     include("types.jl")
     include("input.jl")
     include("utils.jl")
+    export kgrid
     include("job.jl")
 
-    export DFJob
-    export save
-    export submit
-
-    export flag
-    export setflags!
-    export rmflags!
-
-    export data
-    export setdata!
-
-    export setflow!
-
-    export runcommand
-    export setruncommand!
-
-    export setrunflags!
-    export runflags
-    export setexecflags!
-    export inputs
-    export input
-    export setfilename!
-    export setkpoints!
-    export setdataoption!
-    export setheaderword!
-    export setpseudos!
-    export addbandscalculation!
-    export path
-    export undo
-    export undo!
-    export setserverdir!
-    export atoms
-    export setatoms!
-    export cell
-    export setcell!
-    export path
-    export addwancalc!
-    export setlocaldir!
-    export setserverdir!
-    export setprojections!
-    export print_info
+    export DFJob, Exec, DFInput
+    export flag, setflags!, rmflags!,
+           data, setdata!,
+           cell, setcell!,
+           setflow!,
+           setexecflags!,
+           input, inputs,
+           path, outpath, setfilename!, setkpoints!, setdataoption!, setpseudos!,
+           atoms, setatoms!, setprojections!,
+           addwancalc!, addbandscalc!,
+
+           setheaderword!, setserverdir!, setlocaldir!,
+           save, submit,
+           undo, undo!,
+           print_info
 
     include("constants.jl")
     export qe_input_flags

src/atom.jl

@@ -68,7 +68,7 @@ end
     element     ::Element
     position    ::Point3{T}
     pseudo      ::String = ""
-    projections ::Vector{Projection} = [Projection()]
+    projections ::Vector{Projection} = Projection[]
 end
 
 Atom(id::Symbol, el::Element, pos::Point3; kwargs...)  = Atom(id=id, element=el, position=pos; kwargs...)

src/input.jl

@@ -234,3 +234,5 @@ outfile(input::DFInput{QE})        = splitext(input.filename)[1]*".out"
 outfile(input::DFInput{Wannier90}) = splitext(input.filename)[1]*".wout"
 
 setflow!(input::DFInput, run) = input.run = run
+
+spincalc(input::DFInput) = all(flag(input, :nspin) .!= [nothing, 1])