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+4,3,50,2.4585886671095483e-13,2.3935029097588155e-11,6.713347146187472e-10,6.000368483034812e-8,2.77479552119731e-6,4.450809237054376e-5,2.769038395036376e-6,3.547754295077109e-5,0.869801659601935,75.8728371600553,0.8721082047560097,76.2753483911564,3.488039385497049e-7,3.4663506512156578e-6,7.034577227908348e-7,1.274461048866582e-6,"(4, 3)" +4,3,4000,8.230440819532583e-13,7.297485338231269e-11,1.0804309702210384e-8,1.001194203153824e-6,7.713999194459178e-5,0.005179766310837029,7.720538310297253e-5,0.005280538784026041,4.592980458148887e-9,4.389093409252337e-7,1.90582317490051e-5,0.0018009233468515686,6.053420682553364e-5,0.004296587256121498,0.00733301813613254,0.013619120410344174,"(4, 3)" +4,3,100,4.844350693774236e-13,4.649874485451732e-11,7.859458837139823e-10,7.624468293131182e-8,9.99946304484425e-6,0.00023039620935324482,9.982724609868732e-6,0.00021282577411087204,0.7317476204422446,53.98608938908892,0.7367891118066087,54.72445641471803,1.1620755303724055e-6,1.7178309415638165e-5,4.562128031472752e-6,8.726362048219888e-6,"(4, 3)" diff --git a/dolomite/eval_dolomite.jl b/dolomite/eval_dolomite.jl index d937af8..7642219 100644 --- a/dolomite/eval_dolomite.jl +++ b/dolomite/eval_dolomite.jl @@ -1,6 +1,6 @@ using DataFrames, RCall, Statistics, Plots, Base.Threads, CSV, CategoricalArrays -prefix = "dolo_inter" +prefix = "dolo_fgcs" input_dir = "./" output_dir = "error_eval/" @@ -107,7 +107,7 @@ function get_chemistry_data(files::Vector{String})::Dict{Int,DataFrame} return data end -reference_dir = "$input_dir/dolo_inter_ref_128_1/" +reference_dir = "$input_dir/dolo_fgcs_ref_128_1/" reference_files = get_all_qs_files(reference_dir) reference_data = get_chemistry_data(reference_files) diff --git a/eval_timings.jl b/eval_timings.jl index a098073..e03bff9 100644 --- a/eval_timings.jl +++ b/eval_timings.jl @@ -242,18 +242,31 @@ hline!([max_count], savefig("$output_dir/interp_calls_3_1_clipped.pdf") -prefix = "dolo_inter" -input_dir = "dolomite/" +interp_3_1 = df_timings[df_timings[!, :Type].=="(3,1)", :] +interp_ref = df_timings[df_timings[!, :Type].=="Reference", :] -dirs = find_all_directories("dolomite/", "dolo_inter") +interp_4_3 = df_timings[df_timings[!, :Type].=="(4,3)", :] +interp_2_1 = df_timings[df_timings[!, :Type].=="(2,1)", :] + +1 - (interp_3_1.Chemistry/interp_ref.Chemistry)[1] +1 - (interp_3_1.Energy/interp_ref.Energy)[1] + +1 - (interp_4_3.Chemistry/interp_ref.Chemistry)[1] +1 - (interp_4_3.Energy/interp_ref.Energy)[1] + +1 - (interp_2_1.Chemistry/interp_ref.Chemistry)[1] +1 - (interp_2_1.Energy/interp_ref.Energy)[1] + +dirs = find_all_directories("dolomite/", "dolo_fgcs") df_timings, df_interp = workhorse_loop(dirs) group = groupby(df_timings, [:Type, :Aqueous, :Minerals]) combine_df = combine(group, - relevant_timings .=> mean .=> relevant_timings, + relevant_timings .=> median .=> relevant_timings, ) df_timings = eval_additional_info(combine_df, df_interp, grid_size, iterations) + CSV.write("$output_dir/timings_dolomite.csv", df_timings) for (key, value) in df_interp @@ -271,9 +284,10 @@ bar(df_timings[!, :Type], df_timings[!, :Chemistry], legend=false, formatter=:plain, yminorgrid=true, - ylim=(0, 15000), - yticks=0:2500:15000, + ylim=(0, 3000), + #yticks=0:2500:15000, ylabel="Time [s]", xlabel="Type") + savefig("$output_dir/timings_dolomite.pdf") bar(df_timings[!, :Type], df_timings[!, :Energy], @@ -285,7 +299,15 @@ bar(df_timings[!, :Type], df_timings[!, :Energy], legend=false, formatter=:plain, yminorgrid=true, - ylim=(0, 3000), + ylim=(0, 800), + yminorticks=4, ylabel="Energy [Wh]", xlabel="Type") + savefig("$output_dir/energy_dolomite.pdf") +# get timings for (4,3) and Reference +interp_4_3 = df_timings[df_timings[!, :Type].=="(4,3)", :] +interp_ref = df_timings[df_timings[!, :Type].=="Reference", :] + +interp_4_3.Chemistry / interp_ref.Chemistry +interp_4_3.Energy / interp_ref.Energy