cleanup; runfit test

ACEsuit · Sep 9, 2024 · f7c3cd1 · f7c3cd1
1 parent 4dc91e2
commit f7c3cd1
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Showing 6 changed files with 76 additions and 12 deletions.
diff --git a/scripts/example_params.json b/scripts/example_params.json
@@ -63,7 +63,7 @@
     "virial_key": "dft_virial"
   },
   "output": {
-    "model": "ACE.json"
+    "model": "results.json"
   }
 }
 
diff --git a/scripts/runfit.jl b/scripts/runfit.jl
@@ -59,6 +59,6 @@ end
 
 # saving results
 result_file = args_dict["output"]["model"]
-ACEpotentials.save_model(model, @__DIR__() * "/results.json"; 
+ACEpotentials.save_model(model, joinpath(@__DIR__(), args_dict["output"]["model"]); 
                          make_model_args = args_dict, 
                          errors = err, )
diff --git a/src/json_interface.jl b/src/json_interface.jl
@@ -29,6 +29,13 @@ end
 ##
 
 # === make fits === 
+
+""" 
+      make_model(model_dict::Dict) 
+
+User-facing script to generate a model from a dictionary. See documentation 
+for details.       
+"""
 function make_model(model_dict::Dict)
    if model_dict["model_name"] == "ACE1"
       model_nt = _sanitize_dict(model_dict)
@@ -59,7 +66,17 @@ end
 #    end
 # end
 
-
+"""
+      copy_runfit(dest)
+
+Copies the `runfit.jl` script and an example model parameter file to `dest`.
+If called from the destination directory, use 
+```julia
+ACEpotentials.copy_runfit(@__DIR__())
+```
+This is intended to setup a local project directory with the necessary 
+scripts to run a fitting job.
+"""
 function copy_runfit(dest)
    script_path = joinpath(@__DIR__(), "..", "scripts")
    runfit_orig = joinpath(script_path, "runfit.jl")
@@ -72,7 +89,18 @@ function copy_runfit(dest)
 end
 
 
+"""
+      save_model(model, filename; kwargs...) 
+
+save model constructor, model parameters, and other information to a JSON file. 
 
+* `model` : the model to be saved
+* `filename` : the name of the file to which the model will be saved
+* `make_model_args` : the arguments used to construct the model; without this 
+            the model cannot be reconstructed unless the original script is available
+* `errors` : the fitting / test errors computed during the fitting 
+* `verbose` : print information about the saving process     
+"""
 function save_model(model, filename; 
                     make_model_args = nothing, 
                     errors = nothing, 

diff --git a/test/Project.toml b/test/Project.toml
@@ -8,11 +8,13 @@ Distributed = "8ba89e20-285c-5b6f-9357-94700520ee1b"
 ExtXYZ = "352459e4-ddd7-4360-8937-99dcb397b478"
 ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
 Interpolations = "a98d9a8b-a2ab-59e6-89dd-64a1c18fca59"
+JSON = "682c06a0-de6a-54ab-a142-c8b1cf79cde6"
 LazyArtifacts = "4af54fe1-eca0-43a8-85a7-787d91b784e3"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 Lux = "b2108857-7c20-44ae-9111-449ecde12c47"
 LuxCore = "bb33d45b-7691-41d6-9220-0943567d0623"
 Optimisers = "3bd65402-5787-11e9-1adc-39752487f4e2"
+Pkg = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f"
 Polynomials4ML = "03c4bcba-a943-47e9-bfa1-b1661fc2974f"
 Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"

diff --git a/test/json/json_test.jl → test/json_test.jl b/test/json/json_test.jl → test/json_test.jl
@@ -1,15 +1,45 @@
 
 tmpproj = tempname()
-ap_dir = joinpath(@__DIR__(), "..", "..")
+ap_dir = joinpath(@__DIR__(), "..")
 using LazyArtifacts
 datafile = artifact"Si_tiny_dataset" * "/Si_tiny.xyz"
 julia_cmd = Base.julia_cmd()
 
+# prepare the project folder 
 run(`mkdir $tmpproj`)
-run(`cp $datafile $(tmpproj*"/")`); 
-prep_proj = "using Pkg; Pkg.activate(tmpproj); Pkg.develop(; path = ap_dir); using ACEpotentials; ACEpotentials.copy_runfit(tmpproj);"
-run(`$( String(julia_cmd) * "-e '" * prep_proj * "'" )`)
-# run(`$(Base.julia_cmd()) --project=$tmpproj $tmpproj/runfit.jl $tmpproj/example_params.json`)
+run(`cp $datafile $(tmpproj*"/")`);
+prep_proj = """
+   begin 
+      using Pkg; 
+      Pkg.activate(\"$tmpproj\"); 
+      Pkg.develop(; path = \"$ap_dir\"); 
+      using ACEpotentials; 
+      ACEpotentials.copy_runfit(\"$tmpproj\"); 
+   end
+"""
+run(`$julia_cmd -e $prep_proj`)
+
+# run the fit 
+cd(tmpproj) do 
+   run(`pwd`)
+   run(`$julia_cmd --project=. runfit.jl -p example_params.json`)
+end
+
+# load the results in the current process! 
+@info("Load the results")
+using JSON 
+example_params = JSON.parsefile(joinpath(tmpproj, "example_params.json"))
+results = JSON.parsefile(joinpath(tmpproj, "results.json"))
+
+@info("Clean up temporary project")
+run(`rm -rf $tmpproj`)
+
+##
+
+using ACEpotentials
+
+@info("Check that runfit gives the same results as a julia script")
+@info("TODO: ")
 
 ##
 

diff --git a/test/runtests.jl b/test/runtests.jl
@@ -2,22 +2,26 @@ using ACEpotentials, Test, LazyArtifacts
 
 @testset "ACEpotentials.jl" begin
 
-    @testset "Models" begin include("models/test_models.jl") end 
+    # @testset "Models" begin include("models/test_models.jl") end 
 
     # fitting tests 
     @testset "Test silicon" begin include("test_silicon.jl") end
     @testset "Test recomputation of weights" begin include("test_recompw.jl") end
 
+    # json interface tests 
+    @testset "Test JSON interface" begin include("json_test.jl") end
+
+    # misc
+    @testset "Weird bugs" begin include("test_bugs.jl") end
+
+
     # TODO: bring FIO back cf Issue #217
     # @testset "Test IO" begin include("test_io.jl")  end
 
     # experimental 
     # TODO move UF_ACE into ACEpotential properly
     # @testset "UF_ACE" begin include("test_uface.jl") end
 
-    # weird stuff 
-    @testset "Weird bugs" begin include("test_bugs.jl") end
-
     # ACE1 compatibility tests 
     # TODO: these tests need to be revived either by creating a JSON 
     #       of test data, or by updating ACE1/ACE1x/JuLIP to be compatible.