From 0edc65192f526f572144467dbc862e6e1a130dff Mon Sep 17 00:00:00 2001 From: Reno Date: Fri, 8 Jul 2022 06:09:18 -0400 Subject: [PATCH 1/4] Restrict SimpleWorkflows.jl to 0.16+ --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index 53f2f425..32988577 100644 --- a/Project.toml +++ b/Project.toml @@ -23,7 +23,7 @@ EquationsOfStateOfSolids = "0.2, 0.3, 0.4" Formatting = "0.4" Pseudopotentials = "0.8" PyQHA = "0.1" -SimpleWorkflows = "0.14, 0.15, 0.16" +SimpleWorkflows = "0.16" Unitful = "0.13, 0.14, 0.15, 0.16, 0.17, 0.18, 1" julia = "1" From 1541397fb69b09053b131bc221ced21b54dbed34 Mon Sep 17 00:00:00 2001 From: Reno Date: Fri, 8 Jul 2022 06:10:38 -0400 Subject: [PATCH 2/4] Rename operators as in https://github.com/MineralsCloud/SimpleWorkflows.jl/pull/129 --- src/ConvergenceTestWorkflow/Recipes.jl | 5 ++--- src/EquationOfStateWorkflow/Recipes.jl | 5 ++--- src/PhononWorkflow/PhononWorkflow.jl | 2 +- src/PhononWorkflow/Recipes.jl | 15 ++------------- src/QuasiHarmonicApproxWorkflow/Recipes.jl | 4 ++-- 5 files changed, 9 insertions(+), 22 deletions(-) diff --git a/src/ConvergenceTestWorkflow/Recipes.jl b/src/ConvergenceTestWorkflow/Recipes.jl index b05e550b..7b0fb294 100644 --- a/src/ConvergenceTestWorkflow/Recipes.jl +++ b/src/ConvergenceTestWorkflow/Recipes.jl @@ -2,7 +2,7 @@ module Recipes using AbInitioSoftwareBase: load using Serialization: deserialize -using SimpleWorkflows: Job, Workflow, run!, ▷, ⋲, ⋺ +using SimpleWorkflows: Job, Workflow, run!, →, ⇉, ⭃ using ..ConvergenceTestWorkflow: Scf, DownloadPotentials, LogMsg, MakeInput, RunCmd, TestConvergence, buildjob @@ -22,8 +22,7 @@ function buildworkflow(cfgfile) c = buildjob(RunCmd{Scf}(), cfgfile) d = buildjob(TestConvergence{Scf}(), cfgfile) e = Job(() -> LogMsg{Scf}()(; start = false)) - ((((a0 ▷ a) ⋲ b) ▷ c) ⋺ d) ▷ e - return Workflow(a0, a, b..., c..., d, e) + a0 → a ⇉ b → c ⭃ d → e end end diff --git a/src/EquationOfStateWorkflow/Recipes.jl b/src/EquationOfStateWorkflow/Recipes.jl index 5b691988..b241a8b0 100644 --- a/src/EquationOfStateWorkflow/Recipes.jl +++ b/src/EquationOfStateWorkflow/Recipes.jl @@ -2,7 +2,7 @@ module Recipes using AbInitioSoftwareBase: load using Serialization: deserialize -using SimpleWorkflows: Job, Workflow, run!, ▷, ⋲, ⋺ +using SimpleWorkflows: Job, Workflow, run!, →, ⇉, ⭃ using ..Config: ExpandConfig using ..EquationOfStateWorkflow: @@ -32,8 +32,7 @@ function buildworkflow(cfgfile) j0 = buildjob(GetData{stage}(), cfgfile) j = buildjob(FitEos{stage}(), cfgfile) l = Job(() -> LogMsg{stage}()(; start = false)) - ((((((((((a0 ▷ a) ⋲ b) ▷ c) ⋺ d0) ▷ d) ▷ f) ▷ g ⋲ h) ▷ i) ⋺ j0) ▷ j) ▷ l - return Workflow(a0, a, b..., c..., d0, d, f, g, h..., i..., j0, j, l) + a0 → a ⇉ b → c ⭃ d0 → d → f → g ⇉ h → i ⭃ j0 → j → l end end diff --git a/src/PhononWorkflow/PhononWorkflow.jl b/src/PhononWorkflow/PhononWorkflow.jl index b5d2e101..45ff9d0f 100644 --- a/src/PhononWorkflow/PhononWorkflow.jl +++ b/src/PhononWorkflow/PhononWorkflow.jl @@ -3,7 +3,7 @@ module PhononWorkflow using AbInitioSoftwareBase: load using AbInitioSoftwareBase.Inputs: Input using Serialization: deserialize -using SimpleWorkflows: Workflow, run!, ▷ +using SimpleWorkflows: Workflow, run!, → using Unitful: ustrip, @u_str using ..Express: diff --git a/src/PhononWorkflow/Recipes.jl b/src/PhononWorkflow/Recipes.jl index 80986e94..cbffd078 100644 --- a/src/PhononWorkflow/Recipes.jl +++ b/src/PhononWorkflow/Recipes.jl @@ -2,7 +2,7 @@ module Recipes using AbInitioSoftwareBase: load using Serialization: deserialize -using SimpleWorkflows: Job, Workflow, run!, ▷, ⋲, ⋺ +using SimpleWorkflows: Job, Workflow, run!, →, ⇉, ⭃ using ..PhononWorkflow: Scf, Dfpt, @@ -48,18 +48,6 @@ function buildworkflow(cfgfile) n = buildjob(MakeInput{x}(), cfgfile) o = buildjob(RunCmd{x}(), cfgfile) p = Job(() -> LogMsg{x}()(; start = false)) - ( - ( - ( - ( - ( - ((((((((((a0 ▷ a) ⋲ b) ▷ c) ⋺ d) ▷ e) ⋲ f) ▷ g) ⋺ h) ▷ i) ⋲ j) ▷ - k - ) ⋺ l - ) ▷ m - ) ⋲ n - ) ▷ o - ) ⋺ p return Workflow( a0, a, @@ -79,6 +67,7 @@ function buildworkflow(cfgfile) o..., p, ) + a0 → a ⇉ b → c ⭃ d → e ⇉ f → g ⭃ h → i ⇉ j → k ⭃ l → m ⇉ n → o ⭃ p end end diff --git a/src/QuasiHarmonicApproxWorkflow/Recipes.jl b/src/QuasiHarmonicApproxWorkflow/Recipes.jl index 2dbad440..ac993ff9 100644 --- a/src/QuasiHarmonicApproxWorkflow/Recipes.jl +++ b/src/QuasiHarmonicApproxWorkflow/Recipes.jl @@ -1,6 +1,6 @@ module Recipes -using SimpleWorkflows: Job, Workflow, run!, ▷ +using SimpleWorkflows: Job, Workflow, run!, → using ..QuasiHarmonicApproxWorkflow: QuasiHarmonicApprox, MakeInput, CalculateThermodyn, Plot, buildjob @@ -10,8 +10,8 @@ function buildworkflow(cfgfile) a = buildjob(MakeInput{QuasiHarmonicApprox}(), cfgfile) b = buildjob(CalculateThermodyn{QuasiHarmonicApprox}(), cfgfile) c = buildjob(Plot{QuasiHarmonicApprox}(), cfgfile) - a ▷ b ▷ c return Workflow(a, b, c) + a → b → c end end From 49a2f1ac99d177ec0eaadf8df15071957f6fc463 Mon Sep 17 00:00:00 2001 From: Reno Date: Fri, 8 Jul 2022 06:11:45 -0400 Subject: [PATCH 3/4] Respect `Workflow` constructors after https://github.com/MineralsCloud/SimpleWorkflows.jl/pull/113 --- src/ConvergenceTestWorkflow/Recipes.jl | 1 + src/EquationOfStateWorkflow/Recipes.jl | 1 + src/PhononWorkflow/Recipes.jl | 20 +------------------- src/QuasiHarmonicApproxWorkflow/Recipes.jl | 2 +- 4 files changed, 4 insertions(+), 20 deletions(-) diff --git a/src/ConvergenceTestWorkflow/Recipes.jl b/src/ConvergenceTestWorkflow/Recipes.jl index 7b0fb294..6001b95c 100644 --- a/src/ConvergenceTestWorkflow/Recipes.jl +++ b/src/ConvergenceTestWorkflow/Recipes.jl @@ -23,6 +23,7 @@ function buildworkflow(cfgfile) d = buildjob(TestConvergence{Scf}(), cfgfile) e = Job(() -> LogMsg{Scf}()(; start = false)) a0 → a ⇉ b → c ⭃ d → e + return Workflow(a0) end end diff --git a/src/EquationOfStateWorkflow/Recipes.jl b/src/EquationOfStateWorkflow/Recipes.jl index b241a8b0..8aa0c89c 100644 --- a/src/EquationOfStateWorkflow/Recipes.jl +++ b/src/EquationOfStateWorkflow/Recipes.jl @@ -33,6 +33,7 @@ function buildworkflow(cfgfile) j = buildjob(FitEos{stage}(), cfgfile) l = Job(() -> LogMsg{stage}()(; start = false)) a0 → a ⇉ b → c ⭃ d0 → d → f → g ⇉ h → i ⭃ j0 → j → l + return Workflow(a0) end end diff --git a/src/PhononWorkflow/Recipes.jl b/src/PhononWorkflow/Recipes.jl index cbffd078..07a0feaa 100644 --- a/src/PhononWorkflow/Recipes.jl +++ b/src/PhononWorkflow/Recipes.jl @@ -48,26 +48,8 @@ function buildworkflow(cfgfile) n = buildjob(MakeInput{x}(), cfgfile) o = buildjob(RunCmd{x}(), cfgfile) p = Job(() -> LogMsg{x}()(; start = false)) - return Workflow( - a0, - a, - b..., - c..., - d, - e, - f..., - g..., - h, - i, - j..., - k..., - l, - m, - n..., - o..., - p, - ) a0 → a ⇉ b → c ⭃ d → e ⇉ f → g ⭃ h → i ⇉ j → k ⭃ l → m ⇉ n → o ⭃ p + return Workflow(a0) end end diff --git a/src/QuasiHarmonicApproxWorkflow/Recipes.jl b/src/QuasiHarmonicApproxWorkflow/Recipes.jl index ac993ff9..ef36dea0 100644 --- a/src/QuasiHarmonicApproxWorkflow/Recipes.jl +++ b/src/QuasiHarmonicApproxWorkflow/Recipes.jl @@ -10,8 +10,8 @@ function buildworkflow(cfgfile) a = buildjob(MakeInput{QuasiHarmonicApprox}(), cfgfile) b = buildjob(CalculateThermodyn{QuasiHarmonicApprox}(), cfgfile) c = buildjob(Plot{QuasiHarmonicApprox}(), cfgfile) - return Workflow(a, b, c) a → b → c + return Workflow(a) end end From eeddf0fe195f44577c446c039d468f9eff2f0ec1 Mon Sep 17 00:00:00 2001 From: Reno Date: Fri, 8 Jul 2022 06:57:24 -0400 Subject: [PATCH 4/4] =?UTF-8?q?fix:=20Use=20`=E2=87=B6`=20in=20`buildworkf?= =?UTF-8?q?low`?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- src/ConvergenceTestWorkflow/Recipes.jl | 4 ++-- src/EquationOfStateWorkflow/Recipes.jl | 4 ++-- src/PhononWorkflow/Recipes.jl | 4 ++-- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/ConvergenceTestWorkflow/Recipes.jl b/src/ConvergenceTestWorkflow/Recipes.jl index 6001b95c..30151d36 100644 --- a/src/ConvergenceTestWorkflow/Recipes.jl +++ b/src/ConvergenceTestWorkflow/Recipes.jl @@ -2,7 +2,7 @@ module Recipes using AbInitioSoftwareBase: load using Serialization: deserialize -using SimpleWorkflows: Job, Workflow, run!, →, ⇉, ⭃ +using SimpleWorkflows: Job, Workflow, run!, →, ⇉, ⇶, ⭃ using ..ConvergenceTestWorkflow: Scf, DownloadPotentials, LogMsg, MakeInput, RunCmd, TestConvergence, buildjob @@ -22,7 +22,7 @@ function buildworkflow(cfgfile) c = buildjob(RunCmd{Scf}(), cfgfile) d = buildjob(TestConvergence{Scf}(), cfgfile) e = Job(() -> LogMsg{Scf}()(; start = false)) - a0 → a ⇉ b → c ⭃ d → e + a0 → a ⇉ b ⇶ c ⭃ d → e return Workflow(a0) end end diff --git a/src/EquationOfStateWorkflow/Recipes.jl b/src/EquationOfStateWorkflow/Recipes.jl index 8aa0c89c..1a5dd920 100644 --- a/src/EquationOfStateWorkflow/Recipes.jl +++ b/src/EquationOfStateWorkflow/Recipes.jl @@ -2,7 +2,7 @@ module Recipes using AbInitioSoftwareBase: load using Serialization: deserialize -using SimpleWorkflows: Job, Workflow, run!, →, ⇉, ⭃ +using SimpleWorkflows: Job, Workflow, run!, →, ⇉, ⇶, ⭃ using ..Config: ExpandConfig using ..EquationOfStateWorkflow: @@ -32,7 +32,7 @@ function buildworkflow(cfgfile) j0 = buildjob(GetData{stage}(), cfgfile) j = buildjob(FitEos{stage}(), cfgfile) l = Job(() -> LogMsg{stage}()(; start = false)) - a0 → a ⇉ b → c ⭃ d0 → d → f → g ⇉ h → i ⭃ j0 → j → l + a0 → a ⇉ b ⇶ c ⭃ d0 → d → f → g ⇉ h ⇶ i ⭃ j0 → j → l return Workflow(a0) end end diff --git a/src/PhononWorkflow/Recipes.jl b/src/PhononWorkflow/Recipes.jl index 07a0feaa..ab9ee372 100644 --- a/src/PhononWorkflow/Recipes.jl +++ b/src/PhononWorkflow/Recipes.jl @@ -2,7 +2,7 @@ module Recipes using AbInitioSoftwareBase: load using Serialization: deserialize -using SimpleWorkflows: Job, Workflow, run!, →, ⇉, ⭃ +using SimpleWorkflows: Job, Workflow, run!, →, ⇉, ⇶, ⭃ using ..PhononWorkflow: Scf, Dfpt, @@ -48,7 +48,7 @@ function buildworkflow(cfgfile) n = buildjob(MakeInput{x}(), cfgfile) o = buildjob(RunCmd{x}(), cfgfile) p = Job(() -> LogMsg{x}()(; start = false)) - a0 → a ⇉ b → c ⭃ d → e ⇉ f → g ⭃ h → i ⇉ j → k ⭃ l → m ⇉ n → o ⭃ p + a0 → a ⇉ b ⇶ c ⭃ d → e ⇉ f ⇶ g ⭃ h → i ⇉ j ⇶ k ⭃ l → m ⇉ n ⇶ o ⭃ p return Workflow(a0) end end