Merge pull request #247 from iamveronika/saveproject-1

Shell script json inteface

Project.toml

@@ -12,7 +12,6 @@ AtomsCalculatorsUtilities = "9855a07e-8816-4d1b-ac92-859c17475477"
 Bumper = "8ce10254-0962-460f-a3d8-1f77fea1446e"
 ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4"
 ChunkSplitters = "ae650224-84b6-46f8-82ea-d812ca08434e"
-# EmpiricalPotentials = "38527215-9240-4c91-a638-d4250620c9e2"
 EquivariantModels = "73ee3e68-46fd-466f-9c56-451dc0291ebc"
 ExtXYZ = "352459e4-ddd7-4360-8937-99dcb397b478"
 Folds = "41a02a25-b8f0-4f67-bc48-60067656b558"
@@ -41,7 +40,7 @@ SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf"
 SpheriCart = "5caf2b29-02d9-47a3-9434-5931c85ba645"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
 StrideArrays = "d1fa6d79-ef01-42a6-86c9-f7c551f8593b"
-# UltraFastACE = "8bb720ee-daac-48fb-af73-8a282a9cbbd7"
+TOML = "fa267f1f-6049-4f14-aa54-33bafae1ed76"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 WithAlloc = "fb1aa66a-603c-4c1d-9bc4-66947c7b08dd"
 YAML = "ddb6d928-2868-570f-bddf-ab3f9cf99eb6"
@@ -53,14 +52,12 @@ AtomsBase = "0.4.1"
 AtomsBuilder = "0.2.0"
 AtomsCalculators = "0.2"
 AtomsCalculatorsUtilities = "0.1"
-# EmpiricalPotentials = "0.2"
 EquivariantModels = "0.0.5"
 ExtXYZ = "0.2.0"
 Interpolations = "0.15"
 PrettyTables = "1.3, 2.0"
 Reexport = "1"
 StaticArrays = "1"
-# UltraFastACE = "0.0.6"
 YAML = "0.4"
 julia = "~1.10.0"
 

scripts/runfit.jl

@@ -4,6 +4,7 @@
 
 using ACEpotentials
 using ACEpotentials: JSON, ExtXYZ
+using TOML
 using ACEpotentials.ArgParse: ArgParseSettings, @add_arg_table!, parse_args
 
 parser = ArgParseSettings(description="Fit an ACE potential from parameters file")
@@ -169,4 +170,4 @@ if args_dict["output"]["make_plots"]
             savefig(p, joinpath(res_path, "dimer_[$(ZZ[i]), $(ZZ[j])].png"))
         end
     end
-end
+end

src/json_interface.jl

@@ -2,6 +2,8 @@ import ArgParse
 using NamedTupleTools
 import .ACE1compat
 using ACEfit
+using TOML
+using Pkg
 using Optimisers: destructure
 
 # === nt utilities ===
@@ -111,7 +113,10 @@ save model constructor, model parameters, and other information to a JSON file.
 * `errors` : the fitting / test errors computed during the fitting 
 * `verbose` : print information about the saving process     
 """
-function save_model(model, filename; 
+
+    # NOTE: save_model conflicts were not fully resolved!!!
+
+    function save_model(model, filename; 
                     model_spec = nothing, 
                     errors = nothing, 
                     verbose = true, 
@@ -128,17 +133,67 @@ function save_model(model, filename;
       D["model_spec"] = model_spec
    end
 
-   if !isnothing(errors)
-      D["errors"] = errors
-   end
 
-   open(filename, "w") do io
-       write(io, JSON.json(D, 3))
-   end
+function find_manifest()
+    project_info = Pkg.project()
+    project_path = project_info.path
+    project_dir = joinpath(splitpath(project_path)[1:end-1]...)
+    manifest_path = joinpath(project_dir, "Manifest.toml")
+    if isfile(manifest_path)
+        return manifest_path
+    else
+        return nothing
+    end
+end
 
-   if verbose
-      @info "Results saved to file: $filename"
-   end
+
+function save_model(model, filename;
+                    make_model_args = nothing,
+                    errors = nothing,
+                    verbose = true,
+                    meta = Dict(),
+                    save_project = true)  
+
+    D = Dict("model_parameters" => model.ps,
+             "meta" => meta)
+
+    if isnothing(make_model_args)
+        if verbose
+            @warn("Only model parameters are saved but no information to reconstruct the model.")
+        end
+    else
+        D["make_model_args"] = make_model_args
+    end
+
+    if !isnothing(errors)
+        D["errors"] = errors
+    end
+
+    if save_project
+        manifest_path = find_manifest()
+        if manifest_path !== nothing
+            try
+                manifest_content = TOML.parsefile(manifest_path)
+                D["manifest"] = manifest_content
+            catch e
+                @warn("Failed to read Manifest.toml: $e")
+            end
+        else
+            @warn("Manifest.toml file not found in the project directory or any parent directories.")
+        end
+    else
+        if verbose
+            @info("Skipping saving of Manifest file.")
+        end
+    end
+
+    open(filename, "w") do io
+        write(io, JSON.json(D, 3))
+    end
+
+    if verbose
+        @info "Results saved to file: $filename"
+    end
 end