dos and pseudo specifier fix

louisponet · Jul 3, 2019 · c8e6737 · c8e6737
1 parent f0ee0a0
commit c8e6737
Show file tree

Hide file tree

Showing 3 changed files with 7 additions and 7 deletions.
diff --git a/src/defaults.jl b/src/defaults.jl
@@ -141,7 +141,7 @@ function getdefault_pseudo(atom::Symbol, set=:default; specifier="")
     end
     if haskey(default_pseudos[pp_atom], set)
         if specifier != ""
-            return getfirst(x -> occursin(specifier, x), default_pseudos[pp_atom][set])
+            return getfirst(x -> occursin(specifier, x.name), default_pseudos[pp_atom][set])
         else
             return default_pseudos[pp_atom][set][1]
         end

diff --git a/src/qe/fileio.jl b/src/qe/fileio.jl
@@ -274,14 +274,14 @@ function qe_read_kpdos(filename::String, column=1; fermi=0)
 end
 
 """
-    qe_read_pdos(filename::String, column=1; fermi=0)
+    qe_read_pdos(filename::String)
 
-Reads partial dos file. One can specify the column of values to read.
+Reads partial dos file.
 """
-function qe_read_pdos(filename::String, column=1; fermi=0)
+function qe_read_pdos(filename::String)
     read_tmp = readdlm(filename, skipstart=1)
-    energies = read_tmp[:,1] .- fermi
-    values   = read_tmp[:,1+column]
+    energies = read_tmp[:, 1]
+    values   = read_tmp[:, 2:end]
 
     return energies, values
 end

diff --git a/test/defaults_tests.jl b/test/defaults_tests.jl
@@ -7,5 +7,5 @@ setdefault_server("localhost")
 setdefault_pseudodir(:test, joinpath(testdir, "testassets", "pseudos"))
 configuredefault_pseudos(pseudo_dirs=Dict(:test => getdefault_pseudodirs()[:test]))
 
-@test DFControl.getdefault_pseudo(:Pt, :test) == Pseudo("Pt.UPF",joinpath(testdir, "testassets", "pseudos"))
+@test DFControl.getdefault_pseudo(:Pt, :test, specifier="UPF") == Pseudo("Pt.UPF",joinpath(testdir, "testassets", "pseudos"))
 @test DFControl.getdefault_server() == "localhost"