reegistry fix and fileio fix

louisponet · Jul 28, 2021 · 73278e0 · 73278e0
1 parent 41ddf5c
commit 73278e0
Show file tree

Hide file tree

Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/src/jobAPI.jl b/src/jobAPI.jl
@@ -37,7 +37,6 @@ function save(job::DFJob; kwargs...)
 
     set_localdir!(job, local_dir) # Needs to be done so the inputs `dir` also changes.
     verify_or_create(local_dir)
-    maybe_register_job(job)
 
     curver = job.version
     job.version = last_version(job) + 1
@@ -50,6 +49,7 @@ function save(job::DFJob; kwargs...)
     timestamp!(job, now())
     save_metadata(job)
     writejobfiles(job; kwargs...)
+    maybe_register_job(job)
     rm_tmp_flags!(job)
     return 
 end
@@ -229,7 +229,7 @@ Base.getindex(job::DFJob, el::Element) = job.structure[el]
 "Finds the output files for each of the calculations of a job, and groups all found data into a dictionary."
 function outputdata(job::DFJob, calculations::Vector{DFCalculation}; print = true,
                     onlynew = false)
-    if isarchived(job)
+    if isarchived(job) && ispath(joinpath(job, "results.jld2"))
         return JLD2.load(joinpath(job, "results.jld2"))["outputdata"]
     end
     datadict = Dict()

diff --git a/src/qe/fileio.jl b/src/qe/fileio.jl
@@ -428,7 +428,7 @@ const QE_PW_PARSE_FUNCTIONS = ["C/m^2" => qe_parse_polarization,
                                "PseudoPot" => qe_parse_pseudo,
                                "the Fermi energy is" => qe_parse_fermi,
                                "highest occupied" => qe_parse_highest_lowest,
-                               "  total energy" => qe_parse_total_energy,
+                               "total energy  " => qe_parse_total_energy,
                                "SPIN UP" => (x, y, z) -> x[:colincalc] = true,
                                "cryst." => qe_parse_k_cryst, "cart." => qe_parse_k_cart,
                                "bands (ev)" => qe_parse_k_eigvals,

diff --git a/src/types.jl b/src/types.jl
@@ -253,7 +253,7 @@ Creates a new [`DFCalculation`](@ref) from the `template`, setting the `flags` o
     run::Bool = true
     outdata::SymAnyDict = SymAnyDict()
     infile::String = P == Wannier90 ? name * ".win" : name * ".in"
-    outfile::String = name * ".out"
+    outfile::String = P == Wannier90 ? name * ".wout" : name * ".out"
     function DFCalculation{P}(name, dir, flags, data, execs, run, outdata, infile,
                               outfile) where {P<:Package}
         out = new{P}(name, dir, SymAnyDict(), data, execs, run, outdata, infile, outfile)