.gitattributes
.gitignore
LICENSE.md
README.md
petBOA_logo.jpg
setup.py
examples/example_1_rosenbrock/evaluate_GSA/rosenbrock_GSA.py
examples/example_1_rosenbrock/evaluate_GSA/outputs-gsa-salib/results.csv
examples/example_1_rosenbrock/evaluate_GSA/outputs-gsa-salib/sobol_sample.csv
examples/example_1_rosenbrock/petboa/params.xlsx
examples/example_1_rosenbrock/petboa/rosen_petBOA.py
examples/example_1_rosenbrock/petboa/rosen-petboa/history.csv
examples/example_1_rosenbrock/petboa/rosen-petboa/opt_per_trial_y_comparison.png
examples/example_1_rosenbrock/petboa/rosen-petboa/parameter_fits.csv
examples/example_1_rosenbrock/scipy/history.csv
examples/example_1_rosenbrock/scipy/parameter_fits.csv
examples/example_1_rosenbrock/scipy/params.xlsx
examples/example_1_rosenbrock/scipy/rosen_min_scipy.py
examples/example_2_python_EDH_model/evaluate_gsa/edh_batch_GSA.py
examples/example_2_python_EDH_model/evaluate_gsa/ethane_model.py
examples/example_2_python_EDH_model/evaluate_gsa/outputs-gsa-salib/gsa-results.csv
examples/example_2_python_EDH_model/evaluate_gsa/outputs-gsa-salib/gsa_sobol_history.csv
examples/example_2_python_EDH_model/gen_data/ethane_model.py
examples/example_2_python_EDH_model/gen_data/expt_data.csv
examples/example_2_python_EDH_model/gen_data/noisy_expt_data.csv
examples/example_2_python_EDH_model/gen_data/simulated_data.py
examples/example_2_python_EDH_model/gen_data/simulated_noisy_data.py
examples/example_2_python_EDH_model/gen_data/plots/Profile_at_T835K.png
examples/example_2_python_EDH_model/gen_data/plots/Profile_at_T848K.png
examples/example_2_python_EDH_model/gen_data/plots/Profile_at_T861K.png
examples/example_2_python_EDH_model/gen_data/plots/Profile_at_T873K.png
examples/example_2_python_EDH_model/petboa_all_params/ethane_model.py
examples/example_2_python_EDH_model/petboa_all_params/params.xlsx
examples/example_2_python_EDH_model/petboa_all_params/petboa_all_params.py
examples/example_2_python_EDH_model/petboa_all_params/~$params.xlsx
examples/example_2_python_EDH_model/petboa_all_params/petboa_all_params/T= 835 K.png
examples/example_2_python_EDH_model/petboa_all_params/petboa_all_params/T= 848 K.png
examples/example_2_python_EDH_model/petboa_all_params/petboa_all_params/T= 861 K.png
examples/example_2_python_EDH_model/petboa_all_params/petboa_all_params/T= 873 K.png
examples/example_2_python_EDH_model/petboa_all_params/petboa_all_params/final_fit_parameters.csv
examples/example_2_python_EDH_model/petboa_all_params/petboa_all_params/opt_per_trial_y_comparison.png
examples/example_2_python_EDH_model/petboa_all_params/petboa_all_params/param_loss_history.csv
examples/example_2_python_EDH_model/petboa_all_params/petboa_all_params/petboa_all_params.out
examples/example_2_python_EDH_model/petboa_noisy_data/ethane_model.py
examples/example_2_python_EDH_model/petboa_noisy_data/params.xlsx
examples/example_2_python_EDH_model/petboa_noisy_data/petboa_fit_noisy_data.py
examples/example_2_python_EDH_model/petboa_noisy_data/fit_noisy_params/T= 835 K.png
examples/example_2_python_EDH_model/petboa_noisy_data/fit_noisy_params/T= 848 K.png
examples/example_2_python_EDH_model/petboa_noisy_data/fit_noisy_params/T= 861 K.png
examples/example_2_python_EDH_model/petboa_noisy_data/fit_noisy_params/T= 873 K.png
examples/example_2_python_EDH_model/petboa_noisy_data/fit_noisy_params/final_fit_parameters.csv
examples/example_2_python_EDH_model/petboa_noisy_data/fit_noisy_params/fit_noisy_params.out
examples/example_2_python_EDH_model/petboa_noisy_data/fit_noisy_params/opt_per_trial_y_comparison.png
examples/example_2_python_EDH_model/petboa_noisy_data/fit_noisy_params/param_loss_history.csv
examples/example_2_python_EDH_model/scipy_all_params/ethane_model.py
examples/example_2_python_EDH_model/scipy_all_params/params.xlsx
examples/example_2_python_EDH_model/scipy_all_params/scipy_all_params.py
examples/example_2_python_EDH_model/scipy_all_params/scipy-fit-all-params/T= 835 K.png
examples/example_2_python_EDH_model/scipy_all_params/scipy-fit-all-params/T= 848 K.png
examples/example_2_python_EDH_model/scipy_all_params/scipy-fit-all-params/T= 861 K.png
examples/example_2_python_EDH_model/scipy_all_params/scipy-fit-all-params/T= 873 K.png
examples/example_2_python_EDH_model/scipy_all_params/scipy-fit-all-params/final_fit_parameters.csv
examples/example_2_python_EDH_model/scipy_all_params/scipy-fit-all-params/param_loss_history.csv
examples/example_3_omkm_NH3_model/gen_data/all_data.csv
examples/example_3_omkm_NH3_model/gen_data/param_devs.csv
examples/example_3_omkm_NH3_model/gen_data/peturb_thermo_data_gen.py
examples/example_3_omkm_NH3_model/gen_data/inputs/NH3_Input_Data.xlsx
examples/example_3_omkm_NH3_model/gen_data/inputs/H2/CONTCAR
examples/example_3_omkm_NH3_model/gen_data/inputs/H2/NH3_Input_Data.xlsx
examples/example_3_omkm_NH3_model/gen_data/inputs/N2/CONTCAR
examples/example_3_omkm_NH3_model/gen_data/inputs/NH3/CONTCAR
examples/example_3_omkm_NH3_model/petboa_fit_params/make_omkm_inputs.py
examples/example_3_omkm_NH3_model/petboa_fit_params/params.xlsx
examples/example_3_omkm_NH3_model/petboa_fit_params/params_GSA.xlsx
examples/example_3_omkm_NH3_model/petboa_fit_params/petboa_fit_params_GSA.py
examples/example_3_omkm_NH3_model/petboa_fit_params/petboa_fit_params_PEI.py
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_GSA/Parity-Plot-Initial-MKM.png
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_GSA/Parity-Plot-MKM.png
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_GSA/opt_per_trial_y_comparison.png
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_GSA/param_loss_history.csv
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_GSA/parameter_fits.csv
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_GSA/omkm_petboa_GSA/opt_per_trial_y_comparison.png
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_PEI/Parity-Plot-Initial-MKM.png
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_PEI/Parity-Plot-MKM.png
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_PEI/opt_per_trial_y_comparison.png
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_PEI/param_loss_history.csv
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_PEI/parameter_fits.csv
examples/example_3_omkm_NH3_model/petboa_fit_params/omkm_petboa_PEI/omkm_petboa_PEI/opt_per_trial_y_comparison.png
examples/example_3_omkm_NH3_model/petboa_with_docker/make_omkm_inputs.py
examples/example_3_omkm_NH3_model/petboa_with_docker/params_GSA.xlsx
examples/example_3_omkm_NH3_model/petboa_with_docker/petboa_GSA_docker_omkm.py
examples/example_3_omkm_NH3_model/petboa_with_docker/omkm_petboa_GSA/Parity-Plot-Initial-MKM.png
examples/example_3_omkm_NH3_model/petboa_with_docker/omkm_petboa_GSA/Parity-Plot-MKM.png
examples/example_3_omkm_NH3_model/petboa_with_docker/omkm_petboa_GSA/param_loss_history.csv
examples/example_3_omkm_NH3_model/petboa_with_docker/omkm_petboa_GSA/parameter_fits.csv
examples/example_3_omkm_NH3_model/petboa_with_docker/omkm_petboa_GSA/omkm_petboa_GSA/opt_per_trial_y_comparison.png
examples/example_3_omkm_NH3_model/scipy_fit_params/make_omkm_inputs.py
examples/example_3_omkm_NH3_model/scipy_fit_params/params.xlsx
examples/example_3_omkm_NH3_model/scipy_fit_params/scipy_fit_omkm_model.py
examples/example_3_omkm_NH3_model/scipy_fit_params/omkm_scipy_estimator/Parity-Plot-Initial-MKM.png
examples/example_3_omkm_NH3_model/scipy_fit_params/omkm_scipy_estimator/Parity-Plot-MKM.png
examples/example_3_omkm_NH3_model/scipy_fit_params/omkm_scipy_estimator/param_loss_history.csv
examples/example_3_omkm_NH3_model/scipy_fit_params/omkm_scipy_estimator/parameter_fits.csv
examples/example_3_omkm_NH3_model/sensitivity_analysis/make_omkm_inputs.py
examples/example_3_omkm_NH3_model/sensitivity_analysis/param_GSA_salib.py
examples/example_3_omkm_NH3_model/sensitivity_analysis/param_LSA_FD.py
examples/example_3_omkm_NH3_model/sensitivity_analysis/GSA-results/results.csv
examples/example_3_omkm_NH3_model/sensitivity_analysis/GSA-results/sobol_sample.csv
examples/example_3_omkm_NH3_model/sensitivity_analysis/LSA-results/lsa_results.csv
examples/example_4_12DCA_model/evaluate_DRC_fullmodel/DRC_full_model.py
examples/example_4_12DCA_model/evaluate_DRC_fullmodel/make_omkm_inputs.py
examples/example_4_12DCA_model/evaluate_DRC_fullmodel/DRC-results/DRC_central_diff_0.0001.csv
examples/example_4_12DCA_model/evaluate_DRC_fullmodel/DRC-results/DRC_forward_diff_0.0001.csv
examples/example_4_12DCA_model/full-model/diffevo_after_DRC.py
examples/example_4_12DCA_model/full-model/make_omkm_inputs.py
examples/example_4_12DCA_model/full-model/petboa_afterDRC.py
examples/example_4_12DCA_model/full-model/diffevo_after_DRC/Parity-Plot-MKM.png
examples/example_4_12DCA_model/full-model/diffevo_after_DRC/param_loss_history.csv
examples/example_4_12DCA_model/full-model/diffevo_after_DRC/parameter_fits.csv
examples/example_4_12DCA_model/full-model/petboa_after_DRC/Parity-Plot-MKM.png
examples/example_4_12DCA_model/full-model/petboa_after_DRC/param_loss_history.csv
examples/example_4_12DCA_model/full-model/petboa_after_DRC/parameter_fits.csv
examples/example_4_12DCA_model/full-model/petboa_after_DRC/petboa_after_DRC/opt_per_trial_y_comparison.png
examples/example_4_12DCA_model/inputs/12DCA_Input_Data.xlsx
examples/example_4_12DCA_model/inputs/12DCA_ThermoData.xlsx
examples/example_4_12DCA_model/inputs/all_data.csv
examples/example_4_12DCA_model/reduced-model/make_omkm_inputs.py
examples/example_4_12DCA_model/reduced-model/petboa_reduced_model.py
examples/example_4_12DCA_model/reduced-model/reactor.yaml
examples/example_4_12DCA_model/reduced-model/thermo.cti
examples/example_4_12DCA_model/reduced-model/thermo.xml
examples/example_4_12DCA_model/reduced-model/thermo_data.obj
examples/example_4_12DCA_model/reduced-model/inputs/12DCA_Input_Data.xlsx
examples/example_4_12DCA_model/reduced-model/inputs/12DCA_ThermoData.xlsx
examples/example_4_12DCA_model/reduced-model/inputs/all_data.csv
examples/example_4_12DCA_model/reduced-model/petboa_reduced_model/Parity-Plot-MKM.png
examples/example_4_12DCA_model/reduced-model/petboa_reduced_model/param_loss_history.csv
examples/example_4_12DCA_model/reduced-model/petboa_reduced_model/parameter_fits.csv
examples/example_4_12DCA_model/reduced-model/petboa_reduced_model/petboa_reduced_model/opt_per_trial_y_comparison.png
examples/example_4_12DCA_model/reduced-model/run/Grxn.out
examples/example_4_12DCA_model/reduced-model/run/Hform.out
examples/example_4_12DCA_model/reduced-model/run/Hrxn.out
examples/example_4_12DCA_model/reduced-model/run/Sform.out
examples/example_4_12DCA_model/reduced-model/run/Srxn.out
examples/example_4_12DCA_model/reduced-model/run/gas_gdot_ss.csv
examples/example_4_12DCA_model/reduced-model/run/gas_gdot_tr.csv
examples/example_4_12DCA_model/reduced-model/run/gas_mass_ss.csv
examples/example_4_12DCA_model/reduced-model/run/gas_mass_tr.csv
examples/example_4_12DCA_model/reduced-model/run/gas_mole_ss.csv
examples/example_4_12DCA_model/reduced-model/run/gas_mole_tr.csv
examples/example_4_12DCA_model/reduced-model/run/gas_sdot_ss.csv
examples/example_4_12DCA_model/reduced-model/run/gas_sdot_tr.csv
examples/example_4_12DCA_model/reduced-model/run/general_info.out
examples/example_4_12DCA_model/reduced-model/run/kc.out
examples/example_4_12DCA_model/reduced-model/run/kf.out
examples/example_4_12DCA_model/reduced-model/run/kr.out
examples/example_4_12DCA_model/reduced-model/run/rates_ss.out
examples/example_4_12DCA_model/reduced-model/run/rctr_state_ss.csv
examples/example_4_12DCA_model/reduced-model/run/rctr_state_tr.csv
examples/example_4_12DCA_model/reduced-model/run/reactions.out
examples/example_4_12DCA_model/reduced-model/run/reactor.yaml
examples/example_4_12DCA_model/reduced-model/run/surf_cov_ss.csv
examples/example_4_12DCA_model/reduced-model/run/surf_cov_tr.csv
examples/example_4_12DCA_model/reduced-model/run/surf_sdot_ss.csv
examples/example_4_12DCA_model/reduced-model/run/surf_sdot_tr.csv
examples/example_4_12DCA_model/reduced-model/run/thermo.xml
petboa/__init__.py
petboa/expressions.py
petboa/modelwrappers.py
petboa/omkm.py
petboa/optimizer.py
petboa/plots.py
petboa/reactor.py
petboa/utils.py
petboa.egg-info/PKG-INFO
petboa.egg-info/SOURCES.txt
petboa.egg-info/dependency_links.txt
petboa.egg-info/requires.txt
petboa.egg-info/top_level.txt