Merge pull request #85 from cesmix-mit/rabab/subsample

Rabab/subsample

examples/Parallel-DPP-ACE-HfO2/fit-ace-dpp-full-vs-split-dataset.jl

@@ -7,6 +7,12 @@ using AtomsBase, InteratomicPotentials, PotentialLearning
 using Unitful, UnitfulAtomic
 using LinearAlgebra, Random, DisplayAs
 using DataFrames, Plots
+using MPI
+
+MPI.Init()
+comm = MPI.COMM_WORLD
+size = MPI.Comm_size(comm)
+rank = MPI.Comm_rank(comm)
 
 # Define paths.
 base_path = haskey(ENV, "BASE_PATH") ? ENV["BASE_PATH"] : "../../"
@@ -101,8 +107,8 @@ end
 
 # Load training and test configuration datasets ################################
 
-paths = [
-         "$ds_path/Hf2_gas_form_sorted.extxyz",
+# Dataset 1 (28k)
+paths = ["$ds_path/Hf2_gas_form_sorted.extxyz",
          "$ds_path/Hf2_mp103_EOS_1D_form_sorted.extxyz", # 200
          "$ds_path/Hf2_mp103_EOS_3D_form_sorted.extxyz", # 9377
          "$ds_path/Hf2_mp103_EOS_6D_form_sorted.extxyz", # 17.2k
@@ -113,6 +119,25 @@ paths = [
          "$ds_path/Hf_mp100_primitive_EOS_1D_form_sorted.extxyz"
          ]
 
+# Dataset 2
+#paths = [
+#         "$ds_path/HfO2_figshare_form_sorted.extxyz",
+#         "$ds_path/HfO2_mp550893_EOS_1D_form_sorted.extxyz",
+#         "$ds_path/HfO_gas_form_sorted.extxyz",
+#         "$ds_path/HfO2_figshare_form_sorted.extxyz",
+#         "$ds_path/HfO2_mp352_EOS_1D_form_sorted.extxyz",
+#         "$ds_path/HfO2_mp550893_EOS_6D_form_sorted.extxyz",
+#         "$ds_path/Hf2_gas_form_sorted.extxyz",
+#         "$ds_path/Hf2_mp103_EOS_1D_form_sorted.extxyz",
+#         "$ds_path/Hf2_mp103_EOS_3D_form_sorted.extxyz",
+#         "$ds_path/Hf2_mp103_EOS_6D_form_sorted.extxyz",
+#         "$ds_path/Hf_mp100_EOS_1D_form_sorted.extxyz", 
+#         "$ds_path/Hf128_MC_rattled_mp100_form_sorted.extxyz",
+#         "$ds_path/Hf128_MC_rattled_mp103_form_sorted.extxyz",
+#         "$ds_path/Hf128_MC_rattled_random_form_sorted.extxyz",
+#         "$ds_path/Hf_mp100_primitive_EOS_1D_form_sorted.extxyz",
+#]
+
 confs = []
 for ds_path in paths
     push!(confs, load_data(ds_path, uparse("eV"), uparse("Å"))...)
@@ -121,7 +146,7 @@ confs = DataSet(confs)
 n = length(confs)
 GC.gc()
 
-#ds_path = string("../data/HfO2_large/HfO2_figshare_form_sorted.extxyz")
+#ds_path = string("$ds_path/a-HfO2-300K-NVT-6000.extxyz")
 #confs = load_data(ds_path, uparse("eV"), uparse("Å"))
 #n = length(confs)
 
@@ -160,7 +185,16 @@ metrics = DataFrame([Any[] for _ in 1:length(metric_names)], metric_names)
 
 # Subsampling experiments: subsample full dataset vs subsample dataset by chunks
 n_experiments = 100
-for j in 1:n_experiments
+local_exp = ceil(Int, n_experiments / size)
+for nc in 1:local_exp
+
+    #check it there is left over
+    j = rank + size * (nc-1) + 1
+
+    if j > n_experiments
+        break
+    end
+
     global metrics
 
     # Define randomized training and test dataset