Benchmark/Accelerate total calculations

[erwanp]

An example based on @BlehMaks 's test case . I use print_perf_profile for each slab, scaled on the max of all spectra.

for s in slabsTool.slabs.values(): 
    s.print_perf_profile(precision=int(16*s.conditions["calculation_time"]/max([si.conditions["calculation_time"] for si in slabsTool.slabs.values()])))

I get:

slbPlasmaCO2 profiler :
    spectrum_calculation      0.908s ████████████████
        check_line_databank             0.000s 
        check_non_eq_param              0.000s 
        reinitialize                    0.036s 
            copy_database                   0.036s 
            memory_usage_warning            0.000s 
            reset_population                0.000s 
        calc_noneq_population           0.645s ███████████
            part_function                   0.363s ██████
            others                          0.282s ████
        scaled_non_eq_linestrength      0.006s 
            map_part_func                   0.002s 
            corrected_population_se         0.004s 
        calc_emission_integral          0.018s 
        calc_lineshift                  0.001s 
        calc_hwhm                       0.015s 
        generate_wavenumber_arrays      0.001s 
        calc_line_broadening            0.164s ██
            precompute_DLM_lineshapes       0.008s 
            DLM_Initialized_vectors         0.000s 
            DLM_closest_matching_line       0.009s 
            DLM_Distribute_lines            0.007s 
            DLM_convolve                    0.140s ██
        calc_other_spectral_quan        0.004s 
        generate_spectrum_obj           0.001s 
        others                          0.299s █████
slbPlasmaCO profiler :
    spectrum_calculation      0.188s ███
        check_line_databank             0.000s 
        check_non_eq_param              0.001s 
        reinitialize                    0.008s 
            copy_database                   0.005s 
            memory_usage_warning            0.003s 
            reset_population                0.000s 
        calc_noneq_population           0.032s 
            part_function                   0.017s 
            others                          0.015s 
        scaled_non_eq_linestrength      0.003s 
            map_part_func                   0.000s 
            corrected_population_se         0.003s 
        calc_emission_integral          0.012s 
        calc_lineshift                  0.001s 
        calc_hwhm                       0.012s 
        generate_wavenumber_arrays      0.001s 
        calc_line_broadening            0.105s █
            precompute_DLM_lineshapes       0.005s 
            DLM_Initialized_vectors         0.000s 
            DLM_closest_matching_line       0.001s 
            DLM_Distribute_lines            0.001s 
            DLM_convolve                    0.097s █
            others                          0.001s 
        calc_other_spectral_quan        0.004s 
        generate_spectrum_obj           0.001s 
        others                          0.025s 
slbShellCO2 profiler :
    spectrum_calculation      0.159s ██
        check_line_databank             0.001s 
        reinitialize                    0.032s 
            copy_database                   0.029s 
            memory_usage_warning            0.003s 
            reset_population                0.000s 
        scaled_eq_linestrength          0.007s 
        calc_lineshift                  0.000s 
        calc_hwhm                       0.015s 
        generate_wavenumber_arrays      0.001s 
        calc_line_broadening            0.088s █
            precompute_DLM_lineshapes       0.008s 
            DLM_Initialized_vectors         0.000s 
            DLM_closest_matching_line       0.005s 
            DLM_Distribute_lines            0.003s 
            DLM_convolve                    0.071s 
            others                          0.001s 
        calc_other_spectral_quan        0.002s 
        generate_spectrum_obj           0.000s 
        others                          0.014s 
slbShellCO profiler :
    spectrum_calculation      0.099s █
        check_line_databank             0.000s 
        reinitialize                    0.005s 
            copy_database                   0.002s 
            memory_usage_warning            0.003s 
            reset_population                0.000s 
        scaled_eq_linestrength          0.003s 
        calc_lineshift                  0.001s 
        calc_hwhm                       0.022s 
        generate_wavenumber_arrays      0.002s 
        calc_line_broadening            0.052s 
            precompute_DLM_lineshapes       0.004s 
            DLM_Initialized_vectors         0.000s 
            DLM_closest_matching_line       0.000s 
            DLM_Distribute_lines            0.001s 
            DLM_convolve                    0.045s 
            others                          0.002s 
        calc_other_spectral_quan        0.001s 
        generate_spectrum_obj           0.001s 
        others                          0.014s 
slbRoomCO2 profiler :
    spectrum_calculation      0.151s ██
        check_line_databank             0.001s 
        reinitialize                    0.035s 
            copy_database                   0.032s 
            memory_usage_warning            0.003s 
            reset_population                0.000s 
        scaled_eq_linestrength          0.005s 
        calc_lineshift                  0.001s 
        calc_hwhm                       0.015s 
        generate_wavenumber_arrays      0.001s 
        calc_line_broadening            0.083s █
            precompute_DLM_lineshapes       0.009s 
            DLM_Initialized_vectors         0.000s 
            DLM_closest_matching_line       0.004s 
            DLM_Distribute_lines            0.003s 
            DLM_convolve                    0.067s 
        calc_other_spectral_quan        0.003s 
        generate_spectrum_obj           0.001s 
        others                          0.006s 

So here more than half of the computation time is spent on calculation non-eq . Can be improved by activating parsum_mode='tabulation' radis/radis#316 if not stuck on Windows (radis/radis#338)