Merge pull request #111 from MineralsCloud/option

Change option from strings to symbols
MineralsCloud · Oct 10, 2023 · 5c3efab · 5c3efab
2 parents 993eb31 + 30d8c52
commit 5c3efab
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Showing 4 changed files with 65 additions and 65 deletions.
diff --git a/src/PWscf/input.jl b/src/PWscf/input.jl
@@ -192,12 +192,12 @@ function Base.tryparse(::Type{AtomicPositionsCard}, str::AbstractString)
     m = match(ATOMIC_POSITIONS_BLOCK, str)
     # Function `match` only searches for the first match of the regular expression, so it could be a `nothing`
     if m !== nothing
-        if string(m.captures[1]) === nothing
+        if m.captures[1] === nothing
             @warn "Not specifying units is DEPRECATED and will no longer be allowed in the future!"
             @info "No option is specified, 'alat' is assumed."
-            option = "alat"
+            option = :alat
         else
-            option = string(m.captures[1])
+            option = Symbol(m.captures[1])
         end
         content = m.captures[2]
         return AtomicPositionsCard(
@@ -251,11 +251,11 @@ function Base.tryparse(::Type{CellParametersCard}, str::AbstractString)
     m = match(CELL_PARAMETERS_BLOCK, str)
     # Function `match` only searches for the first match of the regular expression, so it could be a `nothing`
     if m !== nothing
-        option = string(m[:option])
+        option = Symbol(m[:option])
         if isempty(option)
             @warn "Neither unit nor lattice parameter are specified. DEPRECATED, will no longer be allowed!"
             @info "'bohr' is assumed."
-            option = "bohr"
+            option = :bohr
         end
         content = m[:data]
         data = Matrix{Float64}(undef, 3, 3)

diff --git a/src/PWscf/output.jl b/src/PWscf/output.jl
@@ -119,7 +119,7 @@ function parse_ibz(str::AbstractString)::Maybe{Tuple}
     end
     nk = parse(Int, m[:nk])
     result = []
-    kinds = (:cart => "tpiba", :cryst => "crystal")
+    kinds = (:cart => :tpiba, :cryst => :crystal)
     for (k, v) in kinds
         if m[k] !== nothing
             x = Matrix{Float64}(undef, nk, 4)
@@ -535,9 +535,9 @@ function tryparse_internal(::Type{CellParametersCard}, str::AbstractString)
         for (i, matched) in enumerate(eachmatch(CELL_PARAMETERS_ITEM_OUTPUT, body))
             data[i, :] = map(x -> parse(Float64, x), matched.captures)
         end
-        if m[:option] == "alat"
+        if m[:option] == :alat
             alat = parse(Float64, m[:alat])
-            CellParametersCard(alat * data, "bohr")
+            CellParametersCard(alat * data, :bohr)
         else
             CellParametersCard(data, m[:option])
         end

diff --git a/test/PWscf/input.jl b/test/PWscf/input.jl
@@ -203,7 +203,7 @@ end
     ])
     @test pw.atomic_positions == AtomicPositionsCard(
         [AtomicPosition("C", [2.256, 0.0, 0.0]), AtomicPosition("O", [0, 0, 0], [0, 0, 0])],
-        "bohr",
+        :bohr,
     )
     @test pw.k_points == GammaPointCard()
 end
@@ -257,7 +257,7 @@ end
             AtomicPosition("Fe1", [0, 0, 0]),
             AtomicPosition("Fe2", [0.5, 0.5, 0.5]),
         ],
-        "crystal",
+        :crystal,
     )
     @test pw.k_points == KMeshCard(MonkhorstPackGrid([2, 2, 2], [0, 0, 0]))
 end