Merge pull request #109 from MineralsCloud:fix

Fix imports of `ReciprocalPoint` to `SpecialPoint`
MineralsCloud · Oct 10, 2023 · c1679ab · c1679ab
2 parents ce8d91f + 97c51c3
commit c1679ab
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Showing 5 changed files with 11 additions and 13 deletions.
diff --git a/Project.toml b/Project.toml
@@ -5,7 +5,7 @@ version = "0.4.0"
 
 [deps]
 AbInitioSoftwareBase = "df5135bc-470e-46c6-b451-292e27ca5b84"
-Crystallography = "3bff3928-7a76-11e9-2089-d112443085a5"
+CrystallographyBase = "93b1d1cd-a8ea-4aa5-adb1-b2407ea0ba8d"
 DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0"
 Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
 PyFortran90Namelists = "e44308e6-bd5b-11e9-2850-49daf8f1ec40"
@@ -15,7 +15,6 @@ VersionParsing = "81def892-9a0e-5fdd-b105-ffc91e053289"
 
 [compat]
 AbInitioSoftwareBase = "0.10"
-Crystallography = "0.3, 0.4, 0.5, 0.6"
 DataFrames = "0.14, 0.15, 0.16, 0.17, 0.18, 0.19, 0.20, 0.21, 0.22, 1"
 Parameters = "0.10, 0.11, 0.12"
 PyFortran90Namelists = "0.1"

diff --git a/src/PHonon/input.jl b/src/PHonon/input.jl
@@ -1,9 +1,8 @@
 
 using AbInitioSoftwareBase: Namelist, groupname
-using Crystallography: ReciprocalPoint
 using PyFortran90Namelists: fparse
 using QuantumESPRESSOBase.PHonon:
-    ReciprocalPoint,
+    SpecialPoint,
     QPointsCard,
     PhInput,
     Q2rInput,
@@ -44,7 +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
@@ -1,7 +1,8 @@
 using AbInitioSoftwareBase: groupname
-using Crystallography: ReciprocalPoint, MonkhorstPackGrid
+using CrystallographyBase: MonkhorstPackGrid
 using PyFortran90Namelists: fparse
-using QuantumESPRESSOBase: Card
+using AbInitioSoftwareBase: Card
+using QuantumESPRESSOBase: SpecialPoint
 using QuantumESPRESSOBase.PWscf:
     ControlNamelist,
     SystemNamelist,
@@ -232,7 +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/input.jl b/test/PWscf/input.jl
@@ -1,6 +1,6 @@
 using Test
 
-using Crystallography
+using CrystallographyBase
 using QuantumESPRESSOBase.PWscf
 using QuantumESPRESSOParser
 

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),