diff --git a/src/PhononWorkflow/Recipes.jl b/src/PhononWorkflow/Recipes.jl index 095a43e8..39137095 100644 --- a/src/PhononWorkflow/Recipes.jl +++ b/src/PhononWorkflow/Recipes.jl @@ -28,8 +28,8 @@ function stage(::SelfConsistentField, r::Recipe) conf = expand(r.config, SelfConsistentField()) steps = map(( DownloadPotentials(SelfConsistentField()), - CreateInput(SelfConsistentField()), - WriteInput(SelfConsistentField()), + # CreateInput(SelfConsistentField()), + # WriteInput(SelfConsistentField()), RunCmd(SelfConsistentField()), # ExtractData(SelfConsistentField()), # GatherData(SelfConsistentField()), @@ -39,10 +39,10 @@ function stage(::SelfConsistentField, r::Recipe) end steps = Iterators.Stateful(steps) download = Job(first(iterate(steps)); name="download potentials") - makeinputs = map(thunk -> Job(thunk; name="update input in SCF"), first(iterate(steps))) - writeinputs = map( - thunk -> ArgDependentJob(thunk; name="write input in SCF"), first(iterate(steps)) - ) + # makeinputs = map(thunk -> Job(thunk; name="update input in SCF"), first(iterate(steps))) + # writeinputs = map( + # thunk -> ArgDependentJob(thunk; name="write input in SCF"), first(iterate(steps)) + # ) runcmds = map( thunk -> ConditionalJob(thunk; name="run ab initio software in SCF"), first(iterate(steps)), @@ -53,11 +53,11 @@ function stage(::SelfConsistentField, r::Recipe) ) gatherdata = ArgDependentJob(first(iterate(steps)); name="gather E(V) data in SCF") savedata = ArgDependentJob(first(iterate(steps)); name="save E(V) data in SCF") - download .→ makeinputs .→ writeinputs .→ runcmds + download .→ runcmds return steps = (; download=download, - makeinputs=makeinputs, - writeinputs=writeinputs, + # makeinputs=makeinputs, + # writeinputs=writeinputs, runcmds=runcmds, # extractdata=extractdata, # gatherdata=gatherdata, @@ -239,10 +239,10 @@ function build(::Type{Workflow}, r::PhononDispersionRecipe) stage(RealSpaceForceConstants(), r), stage(PhononDispersion(), r), ] - stage[1].makeinputs .→ stage[2].makeinputs - stage[2].makeinputs .→ stage[3].makeinputs - stage[2].makeinputs .→ stage[4].makeinputs - stage[3].makeinputs .→ stage[4].makeinputs + stage[1].runcmds .→ stage[2].runcmds + stage[2].runcmds .→ stage[3].runcmds + stage[2].runcmds .→ stage[4].runcmds + stage[3].runcmds .→ stage[4].runcmds return Workflow(stages[1].download) end function build(::Type{Workflow}, r::VDOSRecipe) @@ -252,9 +252,9 @@ function build(::Type{Workflow}, r::VDOSRecipe) stage(RealSpaceForceConstants(), r), stage(PhononDensityOfStates(), r), ] - stage[1].makeinputs .→ stage[2].makeinputs - stage[2].makeinputs .→ stage[3].makeinputs - stage[2].makeinputs .→ stage[4].makeinputs + stage[1].runcmds .→ stage[2].runcmds + stage[2].runcmds .→ stage[3].runcmds + stage[2].runcmds .→ stage[4].runcmds return Workflow(stages[1].download) end function build(::Type{Workflow}, file)