Merge pull request #300 from MineralsCloud:checksymmetry

Add `DetectSymmetries`
MineralsCloud · Nov 19, 2023 · b9df6d9 · b9df6d9
2 parents 4ba5618 + ea305f8
commit b9df6d9
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Showing 4 changed files with 17 additions and 0 deletions.
diff --git a/Project.toml b/Project.toml
@@ -12,6 +12,7 @@ EquationsOfStateOfSolids = "1eaa2786-f833-4167-8397-974edad0881e"
 ExpressBase = "6bf22d12-b2e3-4e51-8f6d-9d050a32c5d5"
 PyQHA = "5a1273f0-a906-4eb0-8178-7035f457d819"
 SimpleWorkflows = "6a97d125-85da-4b66-b300-4bba10360563"
+Spglib = "f761d5c5-86db-4880-b97f-9680a7cccfb5"
 Thinkers = "6d80a3f9-a943-41fa-97b3-3004c0daf7a3"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 UnitfulParsableString = "06c00241-927a-4d5b-bb5e-6b5a2ada3567"

diff --git a/src/EquationOfStateWorkflow/Recipes.jl b/src/EquationOfStateWorkflow/Recipes.jl
@@ -16,6 +16,7 @@ using ..EquationOfStateWorkflow:
     RunCmd,
     ExtractData,
     ExtractCell,
+    DetectSymmetries,
     SaveCell,
     GatherData,
     SaveData,
@@ -102,6 +103,7 @@ function stage(::VariableCellOptimization, r::ParallelEosFittingRecipe, ::Val{2}
         RunCmd(VariableCellOptimization()),
         ExtractCell(VariableCellOptimization()),
         SaveCell(VariableCellOptimization()),
+        DetectSymmetries(VariableCellOptimization()),
         ExtractData(VariableCellOptimization()),
         GatherData(VariableCellOptimization()),
         SaveData(VariableCellOptimization()),
@@ -133,6 +135,10 @@ function stage(::VariableCellOptimization, r::ParallelEosFittingRecipe, ::Val{2}
     savecells = map(
         thunk -> ArgDependentJob(thunk; name="save cell in vc-relax"), first(iterate(steps))
     )
+    detectsymmetries = map(
+        thunk -> ArgDependentJob(thunk; name="detect symmetries of cells"),
+        first(iterate(steps)),
+    )
     extractdata = map(
         thunk -> ConditionalJob(thunk; name="extract E(V) data in vc-relax"),
         first(iterate(steps)),
@@ -147,13 +153,15 @@ function stage(::VariableCellOptimization, r::ParallelEosFittingRecipe, ::Val{2}
     makeinputs .→ writeinputs .→ runcmds .→ extractdata .→ gatherdata → fiteos → saveparams
     gatherdata → savedata
     runcmds .→ extractcells .→ savecells
+    extractcells .→ detectsymmetries
     return (;
         compute=compute,
         makeinputs=makeinputs,
         writeinputs=writeinputs,
         runcmds=runcmds,
         extractcells=extractcells,
         savecells=savecells,
+        detectsymmetries=detectsymmetries,
         extractdata=extractdata,
         gatherdata=gatherdata,
         savedata=savedata,

diff --git a/src/EquationOfStateWorkflow/actions.jl b/src/EquationOfStateWorkflow/actions.jl
@@ -26,6 +26,7 @@ using ExpressBase:
     WriteInput
 using ExpressBase.Config: _uparse
 using ExpressBase.Files: save, load, extension
+using Spglib: get_dataset
 using Unitful: Pressure, Volume
 using UnitfulParsableString: string
 
@@ -58,6 +59,11 @@ struct ExtractCell{T} <: Action{T}
     calculation::T
 end
 
+struct DetectSymmetries{T} <: Action{T}
+    calculation::T
+end
+(::DetectSymmetries)(cell) = get_dataset(cell)
+
 struct GatherData{T} <: Action{T}
     calculation::T
 end

diff --git a/src/EquationOfStateWorkflow/think.jl b/src/EquationOfStateWorkflow/think.jl
@@ -38,6 +38,8 @@ think(action::SaveCell, conf::Conf) = collect(
         ),
     ) for file in last.(conf.io)
 )
+think(action::DetectSymmetries, conf::Conf) =
+    collect(Thunk(action, file) for file in last.(conf.io))
 think(action::GatherData, ::Conf) = Thunk(action)
 think(action::SaveData, conf::Conf) = Thunk(action(conf.data.raw))
 think(action::SaveParameters, conf::Conf) = Thunk(action(conf.data.eos_params))