Added barrier so running jobs don't get version switched and metadata…

… loading saving

Project.toml

@@ -12,6 +12,7 @@ Crayons = "a8cc5b0e-0ffa-5ad4-8c14-923d3ee1735f"
 Dates = "ade2ca70-3891-5945-98fb-dc099432e06a"
 DelimitedFiles = "8bb1440f-4735-579b-a4ab-409b98df4dab"
 FileIO = "5789e2e9-d7fb-5bc7-8068-2c6fae9b9549"
+JLD2 = "033835bb-8acc-5ee8-8aae-3f567f8a3819"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 Media = "e89f7d12-3494-54d1-8411-f7d8b9ae1f27"
 NearestNeighbors = "b8a86587-4115-5ab1-83bc-aa920d37bbce"

src/DFControl.jl

@@ -18,7 +18,8 @@ module DFControl
     using Parameters
     using FileIO
     import FileIO: save
-
+    using JLD2
+
     using spglib_jll
     const SPGLIB = spglib_jll.libsymspg
 

src/fileio.jl

@@ -272,6 +272,7 @@ function writejobfiles(job::DFJob; kwargs...)
         end
         write_job_postamble(f, job)
     end
+    jldsave(joinpath(job, ".metadata.jld2"); metadata=job.metadata)
 end
 
 function read_job_line(line)

src/job.jl

@@ -25,6 +25,12 @@ Represents a full DFT job with multiple input files and calculations.
             structure.name = split(name, "_")[1]
         end
         last_version = last_job_version(local_dir)
+        if isempty(metadata)
+            mpath = joinpath(local_dir, ".metadata.jld2")
+            if ispath(mpath)
+                metadata = load(mpath, "metadata")
+            end
+        end
         out = new(name, structure, calculations, local_dir, server, server_dir, header, metadata, version)
         # TODO add check_version, and if it doesn't match the one that's currently in the main directory,
         # load the previous one from the versions
@@ -268,4 +274,12 @@ for f in (:cp, :mv)
     end
 end
 
+is_slurm_job(job::DFJob) = haskey(job.metadata, :slurmid)
 
+function isrunning(job::DFJob; print=true)
+    if is_slurm_job(job)
+        return slurm_isrunning(job)
+    end
+    print && @warn "Job scheduler unknown."
+    return false
+end

src/versioning.jl

@@ -37,6 +37,7 @@ function maybe_increment_version(job::DFJob)
 end
 
 function switch_version(job::DFJob, version)
+    @assert !isrunning(job; print=false) "Can't switch job versions on a running job."
     cur_version = job.version
     if version != cur_version
         verpath = version_path(job.local_dir, version)

test/runtests.jl

@@ -5,7 +5,7 @@ testdir = @__DIR__
 @time @testset "constants"         begin @suppress include("constant_tests.jl")      end
 @time @testset "documenation"      begin @suppress include("documentation_tests.jl") end
 @time @testset "Setting defaults"  begin @suppress include("defaults_tests.jl")      end
-@time @testset "Job from CIF file" begin  include("jobfromcif_tests.jl")    end
+@time @testset "Job from CIF file" begin @suppress include("jobfromcif_tests.jl")    end
 @time @testset "Job control tests" begin @suppress include("job_control_tests.jl")   end
 @time @testset "Remove defaults"   begin @suppress include("rmdefaults_tests.jl")    end
 end