a little bit more consistent wancalc generation

src/input.jl

@@ -231,7 +231,7 @@ function Emin_from_projwfc(structure::AbstractStructure, projwfc::DFInput{QE}, t
 
     end
     if Emin == -10000.0
-        error("Couldn't find any band with occupation of relevant projections above $threshold.")
+        error("Couldn't find any band with occupation of relevant projections above $threshold, were any set in the structure?")
     end
     return Emin
 end

src/inputAPI.jl

@@ -297,17 +297,15 @@ function gencalc_projwfc(template::DFInput, Emin, Emax, DeltaE, extraflags...; n
 end
 
 """
-    gencalc_wan(structure::AbstractStructure, nscf::DFInput{QE}, Emin;
+    gencalc_wan(nscf::DFInput{QE}, structure::AbstractStructure, Emin;
                 Epad     = 5.0,
                 wanflags = nothing,
                 wanexec  = Exec("wannier90.x", ""))
 
-Generates a Wannier90 input from the supplied Structure, Emin, nscf calculation and projections.
-The nscf needs to have an bandsoutput because it will be used to find the energy range
-for the frozen window of the Wannier90 calculation.
-Currently only works with QE.
+Generates a Wannier90 input to follow on the supplied `nscf` calculation. It uses the projections defined in the `structure`, and starts counting the required amount of bands from `Emin`.
+The `nscf` needs to have a valid output since it will be used in conjunction with `Emin` to find the required amount of bands and energy window for the Wannier90 calculation.
 """
-function gencalc_wan(structure::AbstractStructure, nscf::DFInput{QE}, Emin;
+function gencalc_wan(nscf::DFInput{QE}, structure::AbstractStructure, Emin;
                      Epad     = 5.0,
                      wanflags = nothing,
                      wanexec  = Exec("wannier90.x", ""))
@@ -342,7 +340,7 @@ function gencalc_wan(structure::AbstractStructure, nscf::DFInput{QE}, Emin;
     wanflags[:preprocess] = true
     @info "mp_grid=$(join(wanflags[:mp_grid]," ")) (inferred from nscf input)."
 
-	isnoncolincalc(nscf) && (wanflags[:nspinor] = 2)
+	isnoncolincalc(nscf) && (wanflags[:spinors] = true)
 
     kdata = InputData(:kpoints, :none, [k[1:3] for k in kpoints])
 
@@ -359,13 +357,13 @@ function gencalc_wan(structure::AbstractStructure, nscf::DFInput{QE}, Emin;
 end
 
 """
-    gencalc_wan(structure::AbstractStructure, nscf::DFInput{QE}, projwfc::DFInput{QE}, threshold::Real; kwargs...)
+    gencalc_wan(nscf::DFInput{QE}, structure::AbstractStructure, projwfc::DFInput{QE}, threshold::Real; kwargs...)
 
-Generates a wannier calculation. Instead of passing Emin manually, the output of a projwfc.x run
+Generates a wannier calculation, that follows on the `nscf` calculation. Instead of passing Emin manually, the output of a projwfc.x run
 can be used together with a `threshold` to determine the minimum energy such that the contribution of the
 projections to the DOS is above the `threshold`.
 """
-function gencalc_wan(structure::AbstractStructure, nscf::DFInput{QE}, projwfc::DFInput{QE}, threshold::Real; kwargs...)
+function gencalc_wan(nscf::DFInput{QE}, structure::AbstractStructure, projwfc::DFInput{QE}, threshold::Real; kwargs...)
     hasexec_assert(projwfc, "projwfc.x")
     hasoutput_assert(projwfc)
     Emin = Emin_from_projwfc(structure, projwfc, threshold)

test/job_control_tests.jl

@@ -10,7 +10,6 @@ out = outputdata(job;print=false,onlynew=false);
 
 @test isconverged(job["scf"])
 nscf = DFControl.input(job, "nscf")
-show(nscf)
 nscf2 = DFInput(nscf, "nscf2", data=[:testdata => (:testoption, "test"), :k_points => (:blabla, [1,1,1,1,1,1])])
 
 @test data(nscf2, :testdata).option == :testoption
@@ -50,7 +49,7 @@ push!(job, gencalc_scf(job["scf"], (5,5,5,1,1,1), name="1scf2"))
 wanflags = [:write_hr => true, :wannier_plot => true]
 
 setprojections!(job, :Pt => [:s, :p, :d])
-wancalc = gencalc_wan(structure(job), searchinput(job, "nscf"), fermi-7.0; Epad=5.0, wanflags=wanflags)
+wancalc = gencalc_wan(job["nscf"], structure(job), fermi-7.0; Epad=5.0, wanflags=wanflags)
 push!.((job,), wancalc)
 @test job["wan"][:write_hr] == job["wan"][:wannier_plot] == true
 
@@ -75,7 +74,7 @@ job["nscf"][:starting_magnetization] = [[1.0, 2.0, 1.0]]
 
 job["nscf"][:Hubbard_J] = [0 1 2]
 @test job["nscf"][:Hubbard_J] == [0 1 2]
-push!.((job,), gencalc_wan(structure(job), nscf, fermi-7.0, Epad=5.0, wanflags=wanflags))
+push!.((job,), gencalc_wan(nscf, structure(job), fermi-7.0, Epad=5.0, wanflags=wanflags))
 
 #TODO: add test with the new wancalc from projwfc