Compute IDT and IDT SA using Cantera #150
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minor: schema
Also added descriptions to commented input f! schema
f! common f! common determine_concentrations_by_equivalence_ratios()
f! cantera idt canera idt working cantera idt cantera idt cantera idt Cantera IDT Round T,P values in figures' names
f! tests cantera ? cantera idt tests f! tests tst cantera idt f! cantera idt tests
Save sa_dict Added paths to main
f! test main mods
…lot. Also changed style to scatter plot with 100 points of simulations.
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Module common
Module main
Module schema
Module simulate
tests
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| plt.xlim(x_min, x_max) | ||
| plt.savefig(os.path.join(figs_path, fig_name)) | ||
| plt.close() | ||
| except (AttributeError, ValueError): |
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| ax.set_yscale('log') | ||
| ax.legend(loc='lower right') | ||
| fig.savefig(os.path.join(figs_path, fig_name)) | ||
| except (AttributeError, ValueError): |
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| # for i in range(self.model.n_reactions): | ||
| # reactor.add_sensitivity_reaction(i) |
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| # for condition_data in self.all_data: | ||
| # time, data_list, reaction_sensitivity_data, thermodynamic_sensitivity_data = condition_data | ||
| # sa_dict['time'] = time.data | ||
| # | ||
| # # extract kinetic SA | ||
| # for rxn in reaction_sensitivity_data: | ||
| # # for kinetics, get `ethane(1)` from `dln[ethane(1)]/dln[k8]: H(6)+ethane(1)=H2(12)+C2H5(5)` | ||
| # observable_label = rxn.label.split('[')[1].split(']')[0] | ||
| # if observable_label not in sa_dict['kinetics']: | ||
| # sa_dict['kinetics'][observable_label] = dict() | ||
| # # for kinetics, get k8 from `dln[ethane(1)]/dln[k8]: H(6)+ethane(1)=H2(12)+C2H5(5)` then only extract 8 | ||
| # parameter = rxn.label.split('[')[2].split(']')[0] | ||
| # parameter = int(parameter[1:]) | ||
| # sa_dict['kinetics'][observable_label][parameter] = rxn.data | ||
| # | ||
| # # extract thermo SA | ||
| # for spc in thermodynamic_sensitivity_data: | ||
| # # for thermo get 'C2H4(8)' from `dln[ethane(1)]/dH[C2H4(8)]` | ||
| # observable_label = spc.label.split('[')[1].split(']')[0] | ||
| # if observable_label not in sa_dict['thermo']: | ||
| # sa_dict['thermo'][observable_label] = dict() | ||
| # # for thermo get 'C2H4(8)' from `dln[ethane(1)]/dH[C2H4(8)]` | ||
| # parameter = spc.label.split('[')[2].split(']')[0] | ||
| # sa_dict['thermo'][observable_label][parameter] = spc.data |
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| from arc.common import save_yaml_file | ||
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| from rmgpy.chemkin import load_chemkin_file |
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Unused import Note
Added the Cantera IDT adapter
Allow users to specify "roles" (fuel, oxygen, nitrogen) to species, and compute equivalence ratios automatically