job tests

src/fileio.jl

@@ -332,7 +332,6 @@ function read_job_line(line)
             push!(execs, Exec(efile, dir, parse_generic_flags(flags)))
         end
     end
-    @show execs
     return execs, calculation, output, run
 end
 

src/job.jl

@@ -11,33 +11,14 @@ iswannierjob(job::DFJob) = any(x -> package(x) == Wannier90, calculations(job))
 getnscfcalc(job::DFJob)  = getfirst(x -> isnscf(x), calculations(job))
 cell(job::DFJob)         = cell(structure(job))
 
-calculation(job::DFJob, n::String) = getfirst(x -> occursin(n, name(x)), calculations(job))
-calculations(job::DFJob)           = job.calculations
-
-"""
-    calculations(job::DFJob, names::Vector)
-
-Returns an array of the calculations that match the names.
-"""
-function calculations(job::DFJob, names::Vector, fuzzy = true)
-    return fuzzy ? filter(x -> any(occursin.(names, name(x))), calculations(job)) :
-           calculation.(job, names)
-end
-calculations(job::DFJob, n::String, fuzzy = true) = calculations(job, [n], fuzzy)
-function calculations(job::DFJob, ::Type{P}) where {P<:Package}
-    return filter(x -> package(x) == P, calculations(job))
-end
-inpath(job::DFJob, n) = inpath(calculation(job, n))
-outpath(job::DFJob, n) = outpath(calculation(job, n))
+calculations(job::DFJob) = job.calculations
 
 "Runs some checks on the set flags for the calculations in the job, and sets metadata (:prefix, :outdir etc) related flags to the correct ones. It also checks whether flags in the various calculations are allowed and set to the correct types."
 function sanitize_flags!(job::DFJob)
     set_flags!(job, :prefix => "$(job.name)"; print = false)
     if iswannierjob(job)
         nscfcalc = getnscfcalc(job)
-        if package(nscfcalc) == QE && hasflag(nscfcalc, :nbnd)
-            set_flags!(job, :num_bands => nscfcalc[:nbnd]; print = false)
-        elseif package(nscfcalc) == Elk
+        if package(nscfcalc) == Elk
             setflags!(job, :num_bands => length(nscfcalc[:wann_bands]))
             nscfcalc[:wann_projections] = projections_string.(unique(filter(x -> !isempty(projections(x)), atoms(job))))
             nscfcalc[:elk2wan_tasks]    = ["602", "604"]
@@ -160,9 +141,6 @@ function last_running_calculation(job::DFJob)
     end
 end
 
-"Finds the calculation corresponding to the name and returns the full output path."
-outpath(job::DFJob, n::String) = outpath(calculation(job, n))
-
 """
     joinpath(job::DFJob, args...)
 

src/jobAPI.jl

@@ -49,8 +49,9 @@ function save(job::DFJob; kwargs...)
     sanitize_flags!(job)
     timestamp!(job, now())
     save_metadata(job)
+    writejobfiles(job; kwargs...)
     rm_tmp_flags!(job)
-    return writejobfiles(job; kwargs...)
+    return 
 end
 
 """

src/qe/calculation.jl

@@ -256,7 +256,7 @@ function set_kpoints!(c::DFCalculation{QE}, k_grid::NTuple{6,Int}; print = true)
         (@warn "Expected calculation to be scf, vc-relax, relax.\nGot $calc.")
     set_data!(c, :k_points, [k_grid...]; option = :automatic, print = print)
     prod(k_grid[1:3]) > 100 && set_flags!(c, :verbosity => "high"; print = print)
-    return calculation
+    return c
 end
 
 function set_kpoints!(c::DFCalculation{QE}, k_grid::Vector{<:NTuple{4}}; print = true,
@@ -280,7 +280,7 @@ function set_kpoints!(c::DFCalculation{QE}, k_grid::Vector{<:NTuple{4}}; print =
         end
     end
     set_data!(c, :k_points, k_grid; option = k_option, print = print)
-    return calculation
+    return c
 end
 
 """

src/wannier90/projections.jl

@@ -97,7 +97,7 @@ end
 function set_projections!(str::Structure, projs::Pair...; soc = false, kwargs...)
     projdict = Dict{Symbol, typeof(projs[1][2])}()
     for (sym, proj) in projs
-        ats = atoms(str, sym)
+        ats = str[sym]
         for a in ats
             projdict[name(a)] = proj
         end

test/job_control_tests.jl

@@ -79,7 +79,15 @@ end
     save(job)
 end
 
-
+@testset "calculations" begin
+    job = DFJob(testjobpath)
+    ncalcs = length(job.calculations)
+    t = pop!(job, "scf")
+    @test length(job.calculations) == ncalcs - 1
+    @test job.calculations[2].name == "bands"
+    insert!(job, 2, t)
+    @test job.calculations[2].name == "scf"
+end
 
 rm(testjobpath, recursive=true)
 # function copy_outfiles()

test/jobfromcif_tests.jl

@@ -58,27 +58,44 @@ testjobpath = joinpath(testdir, "testassets", "test_job")
     end
     @test job2.structure == job.structure
     @test all(values(job[:ecutwfc]) .== 40.0)
+    @test DFControl.find_cutoffs(job) == (41.0, 236.0)
 end
 
 refjobpath =joinpath(testdir, "testassets", "reference_job")
 
 @testset "reference comparison" begin
     job = DFJob(testjobpath)
+    orig_job = deepcopy(job)
     job.structure = create_supercell(job, 1, 0, 0, make_afm = true)
 
     job2 = DFJob(refjobpath)
     @test job2.structure == job.structure
-
+    
     for f in DFControl.searchdir(job2, ".out")
         cp(f, joinpath(job, splitdir(f)[2]), force=true)
     end
     for f in DFControl.searchdir(job2, "dos")
         cp(f, joinpath(job, splitdir(f)[2]), force=true)
     end
+
     set_projections!(job, element(:Ni) => ["s", "p", "d"])
     wanexec = Exec("wannier90.x", joinpath(homedir(), "Software/wannier90"))
     append!(job, gencalc_wan(job, 0.000011, wanexec = wanexec))
     for (c1, c2) in zip(job2.calculations, job.calculations)
         @test c2 == c1
     end
+    save(job)
+    @test !ispath(joinpath(job, "scf.out"))
+    job = DFJob(testjobpath)
+
+    for (c1, c2) in zip(job2.calculations, job.calculations)
+        @test c2 == c1
+    end
+    save(orig_job)
+    for f in DFControl.searchdir(job2, ".out")
+        cp(f, joinpath(job, splitdir(f)[2]), force=true)
+    end
+    for f in DFControl.searchdir(job2, "dos")
+        cp(f, joinpath(job, splitdir(f)[2]), force=true)
+    end
 end