Merge pull request #56 from MineralsCloud:env

Change `env` in `PwxConfig`, etc., to `ENV` & Deprecate rely on `QuantumEspresso_jll`

Project.toml

@@ -8,7 +8,6 @@ Compat = "34da2185-b29b-5c13-b0c7-acf172513d20"
 Configurations = "5218b696-f38b-4ac9-8b61-a12ec717816d"
 AbInitioSoftwareBase = "df5135bc-470e-46c6-b451-292e27ca5b84"
 Comonicon = "863f3e99-da2a-4334-8734-de3dacbe5542"
-QuantumEspresso_jll = "74603b90-2fcf-5710-a7d7-830b31b8b33c"
 
 [extras]
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
@@ -19,7 +18,6 @@ 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"
 Comonicon = "0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9"
-QuantumEspresso_jll = "6.7.0"
 
 [targets]
 test = ["Test"]

src/QuantumESPRESSOCommands.jl

@@ -5,8 +5,6 @@ using AbInitioSoftwareBase.Commands: CommandConfig, MpiexecConfig, mpiexec
 using Comonicon: @cast, @main
 using Compat: addenv
 using Configurations: from_dict, @option
-using QuantumEspresso_jll:
-    pwscf, phonon, reciprocal_to_real, dynamical_matrix_gamma, dynamical_matrix_generic
 
 export pw, ph, q2r, matdyn, dynmat
 
@@ -40,7 +38,7 @@ Create configurations for `pw.x`.
     path::String = "pw.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
-    env = pwscf().env
+    env::Union{Dict,Vector} = Dict(ENV)
 end
 """
     PhxConfig(; path, chdir, options)
@@ -58,7 +56,7 @@ Create configurations for `ph.x`.
     path::String = "ph.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
-    env = phonon().env
+    env::Union{Dict,Vector} = Dict(ENV)
 end
 """
     Q2rxConfig(; path, chdir, options)
@@ -76,7 +74,7 @@ Create configurations for `q2r.x`.
     path::String = "q2r.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
-    env = reciprocal_to_real().env
+    env::Union{Dict,Vector} = Dict(ENV)
 end
 """
     MatdynxConfig(; path, chdir, options)
@@ -94,7 +92,7 @@ Create configurations for `matdyn.x`.
     path::String = "matdyn.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
-    env = dynamical_matrix_generic().env
+    env::Union{Dict,Vector} = Dict(ENV)
 end
 """
     DynmatxConfig(; path, chdir, options)
@@ -112,7 +110,7 @@ Create configurations for `dynmat.x`.
     path::String = "dynmat.x"
     chdir::Bool = true
     options::ParallelizationFlags = ParallelizationFlags()
-    env = dynamical_matrix_gamma().env
+    env::Union{Dict,Vector} = Dict(ENV)
 end
 
 @option mutable struct QuantumESPRESSOConfig <: CommandConfig