Fix bugs for SaveCell

MineralsCloud · Oct 24, 2023 · 783931a · 783931a
1 parent 7a2910e
commit 783931a
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Showing 3 changed files with 10 additions and 4 deletions.
diff --git a/src/EquationOfStateWorkflow/Recipes.jl b/src/EquationOfStateWorkflow/Recipes.jl
@@ -63,7 +63,7 @@ function stage(::SelfConsistentField, r::ParallelEosFittingRecipe)
     #     thunk -> ConditionalJob(thunk; name="extract cell in SCF"), first(iterate(steps))
     # )
     # savecells = map(
-    #     thunk -> ConditionalJob(thunk; name="save cell in SCF"), first(iterate(steps))
+    #     thunk -> ArgDependentJob(thunk; name="save cell in SCF"), first(iterate(steps))
     # )
     extractdata = map(
         thunk -> ConditionalJob(thunk; name="extract E(V) data in SCF"),
@@ -130,7 +130,7 @@ function stage(::VariableCellOptimization, r::ParallelEosFittingRecipe)
         thunk -> ConditionalJob(thunk; name="extract cell in SCF"), first(iterate(steps))
     )
     savecells = map(
-        thunk -> ConditionalJob(thunk; name="save cell in SCF"), first(iterate(steps))
+        thunk -> ArgDependentJob(thunk; name="save cell in SCF"), first(iterate(steps))
     )
     extractdata = map(
         thunk -> ConditionalJob(thunk; name="extract E(V) data in vc-relax"),

diff --git a/src/EquationOfStateWorkflow/actions.jl b/src/EquationOfStateWorkflow/actions.jl
@@ -78,6 +78,7 @@ end
 struct SaveCell{T} <: Action{T}
     calculation::T
 end
+(action::SaveCell)(path) = Base.Fix1(action, path)
 
 struct FitEquationOfState{T} <: Action{T}
     calculation::T

diff --git a/src/EquationOfStateWorkflow/think.jl b/src/EquationOfStateWorkflow/think.jl
@@ -25,8 +25,13 @@ think(action::ExtractData, conf::Conf) =
     collect(Thunk(action, file) for file in last.(conf.io))
 think(action::ExtractCell, conf::Conf) =
     collect(Thunk(action, file) for file in last.(conf.io))
-think(action::SaveCell, conf::Conf) =
-    collect(Thunk(action, file) for file in last.(conf.io))
+think(action::SaveCell, conf::Conf) = collect(
+    Thunk(
+        action(
+            joinpath(dirname(file), string(nameof(typeof(Calculation(action))))) * ".cif",
+        ),
+    ) 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))