fixed DFJob

louisponet · Mar 14, 2018 · 2984282 · 2984282
1 parent 5c1a770
commit 2984282
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/examples/1createandrun_job_from_cif.jl b/examples/1createandrun_job_from_cif.jl
@@ -14,7 +14,7 @@ using DFControl
 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"
-run_command = "mpirun -np 24"
+run_command = "mpirun" => Dict{Symbol, Any}(:np => 24) #this is the run command before the executable of the calculation and it's flags
 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
 
 pseudo_set = :pbesol #nonrelativistic calculation ( assumes you set up the pseudos, as demonstrated in the README)

diff --git a/src/job.jl b/src/job.jl
@@ -38,7 +38,7 @@ function DFJob(job_name, local_dir, structure::AbstractStructure, calculations::
                     server_dir="",
                     package=:qe,
                     bin_dir="~/bin/",
-                    run_command="mpirun -np 24",
+                    run_command="mpirun"=>Dict(:np => 24),
                     pseudo_set=:default,
                     pseudo_specifier="",
                     header=get_default_job_header())
@@ -80,7 +80,7 @@ function DFJob(job_name, local_dir, structure::AbstractStructure, calculations::
                          QEControlBlock[],
                          [QEDataBlock(:k_points, k_option, k_points)],
                          run_command,
-                         bin_dir * "pw.x",
+                         bin_dir * "pw.x" => Dict{Symbol, Any}(),
                          true)
         set_flags!(input_, req_flags..., print=false)
         set_flags!(input_, flags..., print=false)