npl.optimization package

Subpackages

• npl.optimization.basin_hopping package
  • Submodules
  • npl.optimization.basin_hopping.basin_hopping module
    • run_basin_hopping()
  • Module contents
• npl.optimization.genetic_algoritm package
  • Submodules
  • npl.optimization.genetic_algoritm.ConvexHull module
    • locate_convex_hull()
  • npl.optimization.genetic_algoritm.CutAndSpliceOperator module
    • CutAndSpliceOperator
      • CutAndSpliceOperator.cut_and_splice()
  • npl.optimization.genetic_algoritm.ExchangeOperator module
    • ExchangeOperator
      • ExchangeOperator.random_exchange()
  • npl.optimization.genetic_algoritm.LocalOptimizationOperator module
    • LocalOptimizationOperator
      • LocalOptimizationOperator.local_optimization()
  • npl.optimization.genetic_algoritm.MutationOperator module
    • MutationOperator
      • MutationOperator.draw_from_geometric_distribution()
      • MutationOperator.random_mutation()
  • npl.optimization.genetic_algoritm.NichedPopulation module
    • NichedPopulation
      • NichedPopulation.add_offspring()
      • NichedPopulation.compute_fitness()
      • NichedPopulation.gaussian_tournament()
      • NichedPopulation.get_as_list()
      • NichedPopulation.get_convex_hull()
      • NichedPopulation.get_niche()
      • NichedPopulation.random_selection()
      • NichedPopulation.tournament_selection()
    • Population
      • Population.add_offspring()
      • Population.compute_fitness()
      • Population.gaussian_tournament()
      • Population.random_selection()
      • Population.tournament_selection()
  • npl.optimization.genetic_algoritm.SingleParticleGA module
    • compute_fitness()
    • run_single_particle_ga()
  • Module contents
• npl.optimization.local_optimization package
  • Submodules
  • npl.optimization.local_optimization.garbage_exchange_operator module
    • GuidedExchangeOperator
      • GuidedExchangeOperator.basin_hop_step()
      • GuidedExchangeOperator.bind_particle()
      • GuidedExchangeOperator.env_from_feature()
      • GuidedExchangeOperator.guided_exchange()
      • GuidedExchangeOperator.update()
  • npl.optimization.local_optimization.guided_exchange_operator module
    • GuidedExchangeOperator
      • GuidedExchangeOperator.basin_hop_step()
      • GuidedExchangeOperator.bind_particle()
      • GuidedExchangeOperator.env_from_feature()
      • GuidedExchangeOperator.guided_exchange()
      • GuidedExchangeOperator.update()
  • npl.optimization.local_optimization.local_optimization module
    • local_optimization()
    • setup_local_optimization()
    • update_atomic_features()
  • Module contents

Submodules

npl.optimization.go_search module

class npl.optimization.go_search.GASearch(genetic_algorithm, create_start_population, unsuccessful_gens_for_convergence)

Bases: GOSearch

build_args_list_for_gm_search(additional_args, args_start)

build_kwargs_list_for_gm_search(additional_kwargs)

fit_energy_expression(training_set, symbols)

class npl.optimization.go_search.GOSearch(find_global_minimum, create_start_configuration)

Bases: object

build_args_list_for_gm_search(args_gm, args_start)

build_kwargs_list_for_gm_search(additional_kwargs)

fit_energy_expression(training_set, symbols)

run_multiple_simulations(n_runs, args_gm=None, kwargs_gm=None, args_start=None)

class npl.optimization.go_search.GuidedSearch(find_global_minimum, create_start_configuration)

Bases: GOSearch

build_args_list_for_gm_search(additional_args, args_start)

build_kwargs_list_for_gm_search(additional_kwargs)

fit_energy_expression(training_set, symbols, energy_key='EMT')

class npl.optimization.go_search.MCSearch(find_global_minimum, create_start_configuration, beta, n_steps)

Bases: GOSearch

build_args_list_for_gm_search(additional_args, args_start)

build_kwargs_list_for_gm_search(additional_kwargs)

fit_energy_expression(training_set, symbols, energy_key='EMT')

set_beta(beta)

set_n_steps(n_steps)

Module contents

class npl.optimization.GASearch(genetic_algorithm, create_start_population, unsuccessful_gens_for_convergence)

Bases: GOSearch

build_args_list_for_gm_search(additional_args, args_start)

build_kwargs_list_for_gm_search(additional_kwargs)

fit_energy_expression(training_set, symbols)

class npl.optimization.GOSearch(find_global_minimum, create_start_configuration)

Bases: object

build_args_list_for_gm_search(args_gm, args_start)

build_kwargs_list_for_gm_search(additional_kwargs)

fit_energy_expression(training_set, symbols)

run_multiple_simulations(n_runs, args_gm=None, kwargs_gm=None, args_start=None)

class npl.optimization.GuidedSearch(find_global_minimum, create_start_configuration)

Bases: GOSearch

build_args_list_for_gm_search(additional_args, args_start)

build_kwargs_list_for_gm_search(additional_kwargs)

fit_energy_expression(training_set, symbols, energy_key='EMT')

class npl.optimization.MCSearch(find_global_minimum, create_start_configuration, beta, n_steps)

Bases: GOSearch

build_args_list_for_gm_search(additional_args, args_start)

build_kwargs_list_for_gm_search(additional_kwargs)

fit_energy_expression(training_set, symbols, energy_key='EMT')

set_beta(beta)

set_n_steps(n_steps)