From 657f948415e1213630b8a19c50258fe1e754eb43 Mon Sep 17 00:00:00 2001 From: Emmanuel Lujan Date: Sun, 14 Jul 2024 16:39:00 -0400 Subject: [PATCH] Small fizxes in documentation examples. --- examples/DPP-ACE-Na/fit-dpp-ace-na.jl | 6 +++--- examples/LJ-Ar/lennard-jones-ar.jl | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/examples/DPP-ACE-Na/fit-dpp-ace-na.jl b/examples/DPP-ACE-Na/fit-dpp-ace-na.jl index d53d723..8cfae32 100644 --- a/examples/DPP-ACE-Na/fit-dpp-ace-na.jl +++ b/examples/DPP-ACE-Na/fit-dpp-ace-na.jl @@ -9,7 +9,7 @@ using LinearAlgebra, Plots # Define paths. base_path = haskey(ENV, "BASE_PATH") ? ENV["BASE_PATH"] : "../../" -ds_path = "$base_path/examples/data/Na/liquify_sodium.yaml" +ds_path = "$base_path/examples/data/Na/liquify_sodium.yaml"; # ## Load datasets @@ -44,7 +44,7 @@ ds_train = DataSet(conf_train .+ e_descr_train); dpp = kDPP(ds_train, GlobalMean(), DotProduct(); batch_size = 200) # Subsample trainig dataset. -dpp_inds = get_random_subset(dpp) +dpp_inds = get_random_subset(dpp); # ## Learn coefficients @@ -57,7 +57,7 @@ lb = LBasisPotential(ace) # Update test dataset by adding energy descriptors. println("Computing local descriptors of test dataset") -e_descr_test = compute_local_descriptors(conf_test, ace) +e_descr_test = compute_local_descriptors(conf_test, ace, pbar = false) ds_test = DataSet(conf_test .+ e_descr_test); # Get true and predicted energy values (assuming that all configurations have the same no. of atoms). diff --git a/examples/LJ-Ar/lennard-jones-ar.jl b/examples/LJ-Ar/lennard-jones-ar.jl index e28b3b8..773169c 100644 --- a/examples/LJ-Ar/lennard-jones-ar.jl +++ b/examples/LJ-Ar/lennard-jones-ar.jl @@ -9,7 +9,7 @@ using LinearAlgebra, Plots, DisplayAs # Define paths. base_path = haskey(ENV, "BASE_PATH") ? ENV["BASE_PATH"] : "../../" -ds_path = "$base_path/examples/data/LJ-AR/lj-ar.yaml" +ds_path = "$base_path/examples/data/LJ-AR/lj-ar.yaml"; # ## Load datasets ds, thermo = load_data(ds_path, YAML(:Ar, u"eV", u"Å"))