diff --git a/src/EquationOfStateWorkflow/Recipes.jl b/src/EquationOfStateWorkflow/Recipes.jl index cefcd5b6..ca7f8262 100644 --- 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)), @@ -147,6 +153,7 @@ 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, @@ -154,6 +161,7 @@ function stage(::VariableCellOptimization, r::ParallelEosFittingRecipe, ::Val{2} runcmds=runcmds, extractcells=extractcells, savecells=savecells, + detectsymmetries=detectsymmetries, extractdata=extractdata, gatherdata=gatherdata, savedata=savedata,