Merge pull request #293 from MineralsCloud:GatherData

Add type `GatherData` in src/ConvergenceTestWorkflow/actions.jl
MineralsCloud · Oct 15, 2023 · 497184a · 497184a
2 parents 7ea6f24 + e81806b
commit 497184a
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Showing 3 changed files with 15 additions and 5 deletions.
diff --git a/src/ConvergenceTestWorkflow/Recipes.jl b/src/ConvergenceTestWorkflow/Recipes.jl
@@ -14,6 +14,7 @@ using ..ConvergenceTestWorkflow:
     WriteInput,
     RunCmd,
     ExtractData,
+    GatherData,
     SaveData,
     TestConvergence
 
@@ -34,6 +35,7 @@ function stage(::SelfConsistentField, r::TestCutoffEnergyRecipe)
         WriteInput(SelfConsistentField()),
         RunCmd(SelfConsistentField()),
         ExtractData(SelfConsistentField()),
+        GatherData(SelfConsistentField()),
         SaveData(SelfConsistentField()),
         TestConvergence(SelfConsistentField()),
     )) do action
@@ -48,18 +50,20 @@ function stage(::SelfConsistentField, r::TestCutoffEnergyRecipe)
     extractdata = map(
         thunk -> ConditionalJob(thunk; name="extract energies in SCF"), steps[5]
     )
-    savedata = ArgDependentJob(steps[6]; name="save energies in SCF")
-    testconv = ArgDependentJob(steps[7]; name="test convergence in SCF")
-    download .→ makeinputs .→ writeinputs .→ runcmds .→ extractdata .→ testconv
-    extractdata .→ savedata
+    gatherdata = ArgDependentJob(steps[6]; name="gather energies in SCF")
+    savedata = ArgDependentJob(steps[7]; name="save energies in SCF")
+    testconv = ArgDependentJob(steps[8]; name="test convergence in SCF")
+    download .→ makeinputs .→ writeinputs .→ runcmds .→ extractdata .→ gatherdata → testconv
+    gatherdata → savedata
     return steps = (;
         download=download,
         makeinputs=makeinputs,
         writeinputs=writeinputs,
         runcmds=runcmds,
         extractdata=extractdata,
+        gatherdata=gatherdata,
         testconv=testconv,
-        savedata=savedata
+        savedata=savedata,
     )
 end
 

diff --git a/src/ConvergenceTestWorkflow/actions.jl b/src/ConvergenceTestWorkflow/actions.jl
@@ -13,6 +13,11 @@ struct ExtractData{T} <: Action{T}
     calculation::T
 end
 
+struct GatherData{T} <: Action{T}
+    calculation::T
+end
+(::GatherData)(iter) = collect(iter)
+
 struct SaveData{T} <: Action{T}
     calculation::T
 end

diff --git a/src/ConvergenceTestWorkflow/think.jl b/src/ConvergenceTestWorkflow/think.jl
@@ -9,6 +9,7 @@ think(action::CreateInput, conf::Conf) =
     collect(Thunk(action, conf.template, datum) for datum in conf.with)
 think(action::ExtractData, 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::TestConvergence, conf::Conf) = Thunk(action(conf.threshold))
 function think(action::Action{T}, config::StaticConfig) where {T}