Merge pull request #59 from MineralsCloud:args

Remove `path` in `PwxConfig`, etc., use `pw_path`, etc.

Project.toml

@@ -8,6 +8,7 @@ Compat = "34da2185-b29b-5c13-b0c7-acf172513d20"
 Configurations = "5218b696-f38b-4ac9-8b61-a12ec717816d"
 AbInitioSoftwareBase = "df5135bc-470e-46c6-b451-292e27ca5b84"
 Comonicon = "863f3e99-da2a-4334-8734-de3dacbe5542"
+Preferences = "21216c6a-2e73-6563-6e65-726566657250"
 
 [extras]
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
@@ -18,6 +19,7 @@ Compat = "3.16"
 Configurations = "0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 0.10, 0.11, 0.12, 0.13, 0.14, 0.15, 0.16"
 AbInitioSoftwareBase = "0.4, 0.5, 0.6"
 Comonicon = "0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9"
+Preferences = "1"
 
 [targets]
 test = ["Test"]

src/QuantumESPRESSOCommands.jl

@@ -1,10 +1,26 @@
 module QuantumESPRESSOCommands
 
 using AbInitioSoftwareBase: parentdir
-using AbInitioSoftwareBase.Commands: CommandConfig, MpiexecConfig, mpiexec
+using AbInitioSoftwareBase.Commands: CommandConfig, mpiexec
 using Comonicon: @cast, @main
-using Compat: addenv
 using Configurations: from_dict, @option
+@static if VERSION >= v"1.6"
+    using Preferences: @load_preference
+end
+
+@static if VERSION >= v"1.6"
+    const pw_path = @load_preference("pw.x path", "pw.x")
+    const ph_path = @load_preference("ph.x path", "ph.x")
+    const q2r_path = @load_preference("q2r.x path", "q2r.x")
+    const matdyn_path = @load_preference("matdyn.x path", "matdyn.x")
+    const dynmat_path = @load_preference("dynmat.x path", "dynmat.x")
+else
+    const pw_path = "pw.x"
+    const ph_path = "ph.x"
+    const q2r_path = "q2r.x"
+    const matdyn_path = "matdyn.x"
+    const dynmat_path = "dynmat.x"
+end
 
 export pw, ph, q2r, matdyn, dynmat
 
@@ -35,7 +51,6 @@ Create configurations for `pw.x`.
   flags of `pw.x`.
 """
 @option mutable struct PwxConfig <: CommandConfig
-    path::String = "pw.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
     env::Union{Dict,Vector} = Dict(ENV)
@@ -53,7 +68,6 @@ Create configurations for `ph.x`.
   flags of `ph.x`.
 """
 @option mutable struct PhxConfig <: CommandConfig
-    path::String = "ph.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
     env::Union{Dict,Vector} = Dict(ENV)
@@ -71,7 +85,6 @@ Create configurations for `q2r.x`.
   flags of `q2r.x`.
 """
 @option mutable struct Q2rxConfig <: CommandConfig
-    path::String = "q2r.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
     env::Union{Dict,Vector} = Dict(ENV)
@@ -89,7 +102,6 @@ Create configurations for `matdyn.x`.
   flags of `matdyn.x`.
 """
 @option mutable struct MatdynxConfig <: CommandConfig
-    path::String = "matdyn.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
     env::Union{Dict,Vector} = Dict(ENV)
@@ -107,7 +119,6 @@ Create configurations for `dynmat.x`.
   flags of `dynmat.x`.
 """
 @option mutable struct DynmatxConfig <: CommandConfig
-    path::String = "dynmat.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
     env::Union{Dict,Vector} = Dict(ENV)
@@ -145,9 +156,24 @@ Run command `pw.x`.
     np = 1,
     path = "pw.x",
     chdir = false,
+    nimage = 0,
+    npool = 0,
+    ntg = 0,
+    nyfft = 0,
+    nband = 0,
+    ndiag = 0,
 )
     mpi = MpiexecConfig(; np = np)
-    main = PwxConfig(; path = path, chdir = chdir)
+    main = PwxConfig(;
+        path = path,
+        chdir = chdir,
+        nimage = nimage,
+        npool = npool,
+        ntg = ntg,
+        nyfft = nyfft,
+        nband = nband,
+        ndiag = ndiag,
+    )
     cmd = makecmd(input, output; mpi = mpi, main = main)
     return run(cmd)
 end
@@ -174,9 +200,24 @@ Run command `ph.x`.
     np = 1,
     path = "ph.x",
     chdir = true,
+    nimage = 0,
+    npool = 0,
+    ntg = 0,
+    nyfft = 0,
+    nband = 0,
+    ndiag = 0,
 )
     mpi = MpiexecConfig(; np = np)
-    main = PhxConfig(; path = path, chdir = chdir)
+    main = PhxConfig(;
+        path = path,
+        chdir = chdir,
+        nimage = nimage,
+        npool = npool,
+        ntg = ntg,
+        nyfft = nyfft,
+        nband = nband,
+        ndiag = ndiag,
+    )
     cmd = makecmd(input, output; mpi = mpi, main = main)
     return run(cmd)
 end
@@ -203,9 +244,24 @@ Run command `q2r.x`.
     np = 1,
     path = "q2r.x",
     chdir = true,
+    nimage = 0,
+    npool = 0,
+    ntg = 0,
+    nyfft = 0,
+    nband = 0,
+    ndiag = 0,
 )
     mpi = MpiexecConfig(; np = np)
-    main = Q2rxConfig(; path = path, chdir = chdir)
+    main = Q2rxConfig(;
+        path = path,
+        chdir = chdir,
+        nimage = nimage,
+        npool = npool,
+        ntg = ntg,
+        nyfft = nyfft,
+        nband = nband,
+        ndiag = ndiag,
+    )
     cmd = makecmd(input, output; mpi = mpi, main = main)
     return run(cmd)
 end
@@ -232,9 +288,24 @@ Run command `matdyn.x`.
     np = 1,
     path = "matdyn.x",
     chdir = true,
+    nimage = 0,
+    npool = 0,
+    ntg = 0,
+    nyfft = 0,
+    nband = 0,
+    ndiag = 0,
 )
     mpi = MpiexecConfig(; np = np)
-    main = MatdynxConfig(; path = path, chdir = chdir)
+    main = MatdynxConfig(;
+        path = path,
+        chdir = chdir,
+        nimage = nimage,
+        npool = npool,
+        ntg = ntg,
+        nyfft = nyfft,
+        nband = nband,
+        ndiag = ndiag,
+    )
     cmd = makecmd(input, output; mpi = mpi, main = main)
     return run(cmd)
 end
@@ -261,9 +332,24 @@ Run command `dynmat.x`.
     np = 1,
     path = "dynmat.x",
     chdir = true,
+    nimage = 0,
+    npool = 0,
+    ntg = 0,
+    nyfft = 0,
+    nband = 0,
+    ndiag = 0,
 )
     mpi = MpiexecConfig(; np = np)
-    main = DynmatxConfig(; path = path, chdir = chdir)
+    main = DynmatxConfig(;
+        path = path,
+        chdir = chdir,
+        nimage = nimage,
+        npool = npool,
+        ntg = ntg,
+        nyfft = nyfft,
+        nband = nband,
+        ndiag = ndiag,
+    )
     cmd = makecmd(input, output; mpi = mpi, main = main)
     return run(cmd)
 end
@@ -279,21 +365,37 @@ Make commands for QuantumESPRESSO executables.
 - `mpi=MpiexecConfig()`: MPI configurations.
 - `main`: the configurations of the main executable.
 """
-function makecmd(input, output = mktemp(parentdir(input))[1]; mpi = MpiexecConfig(), main)
-    f = mpiexec(mpi)
-    args = [main.path]
-    for name in fieldnames(ParallelizationFlags)
-        value = getfield(main.options, name)
+function cmdtemplate(
+    path,
+    input,
+    output = mktemp(parentdir(input))[1];
+    chdir = true,
+    nimage = 0,
+    npool = 0,
+    ntg = 0,
+    nyfft = 0,
+    nband = 0,
+    ndiag = 0,
+    np = 1,
+    kwargs...,
+)
+    if ndiag^2 > np
+        @error "`ndiag` square should be less than `np`!"
+    end
+    f = mpiexec(; kwargs...)
+    args = [path]
+    for (key, value) in (;
+        zip(
+            (:nimage, :npool, :ntg, :nyfft, :nband, :ndiag),
+            (nimage, npool, ntg, nyfft, nband, ndiag),
+        )...,
+    )
         if !iszero(value)
-            push!(args, "-$name", string(value))
+            push!(args, "-$key", string(value))
         end
     end
-    dir = abspath(main.chdir ? parentdir(input) : pwd())
-    return pipeline(
-        Cmd(addenv(f(args), main.env); dir = dir);
-        stdin = input,
-        stdout = output,
-    )
+    dir = abspath(chdir ? parentdir(input) : pwd())
+    return pipeline(Cmd(f(args); dir = dir); stdin = input, stdout = output)
 end
 
 """