Fix leftover SpecialPoints

MineralsCloud · Oct 10, 2023 · 97c51c3 · 97c51c3
1 parent 40b89fd
commit 97c51c3
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Showing 3 changed files with 5 additions and 6 deletions.
diff --git a/src/PHonon/input.jl b/src/PHonon/input.jl
@@ -43,7 +43,7 @@ function Base.tryparse(::Type{QPointsCard}, str::AbstractString)
         captured = only(m.captures)
         data = map(eachmatch(Q_POINTS_SPECIAL_ITEM_REGEX, captured)) do matched
             # TODO: Match `nqs`
-            ReciprocalPoint(map(x -> fparse(Float64, x), matched.captures))
+            SpecialPoint(map(x -> fparse(Float64, x), matched.captures))
         end
         return QPointsCard(data)
     end

diff --git a/src/PWscf/input.jl b/src/PWscf/input.jl
@@ -233,7 +233,7 @@ function Base.tryparse(::Type{SpecialPointsCard}, str::AbstractString)
         return SpecialPointsCard(
             map(eachmatch(K_POINTS_SPECIAL_ITEM, m.captures[2])) do matched
                 # TODO: Match `nks`
-                ReciprocalPoint(map(x -> fparse(Float64, x), matched.captures)...)
+                SpecialPoint(map(x -> fparse(Float64, x), matched.captures)...)
             end,
             option,
         )

diff --git a/test/PWscf/output.jl b/test/PWscf/output.jl
@@ -52,7 +52,7 @@ using QuantumESPRESSOParser.PWscf
     @test parse_ibz(str) == (
         KPointsCard(
             "tpiba",
-            SpecialPoint[
+            [
                 SpecialPoint([0.0625, 0.0625, 0.0625], 0.0078125),
                 SpecialPoint([0.0625, 0.0625, 0.1875], 0.0234375),
                 SpecialPoint([0.0625, 0.0625, 0.3125], 0.0234375),
@@ -62,9 +62,8 @@ using QuantumESPRESSOParser.PWscf
                 SpecialPoint([0.0625, 0.0625, 0.8125], 0.0234375),
                 SpecialPoint([0.0625, 0.0625, 0.9375], 0.0234375),
                 SpecialPoint([0.0625, 0.1875, 0.1875], 0.0234375),
-                SpecialPoint([0.0625, 0.1875, 0.3125], 0.046875) … SpecialPoint(
-                    [0.3125, 0.3125, 0.3125], 0.0078125
-                ),
+                SpecialPoint([0.0625, 0.1875, 0.3125], 0.046875) …
+                SpecialPoint([0.3125, 0.3125, 0.3125], 0.0078125),
                 SpecialPoint([0.3125, 0.3125, 0.4375], 0.0234375),
                 SpecialPoint([0.3125, 0.3125, 0.5625], 0.0234375),
                 SpecialPoint([0.3125, 0.3125, 0.6875], 0.0234375),