npl.optimization.local_optimization package

Submodules

npl.optimization.local_optimization.garbage_exchange_operator module

class npl.optimization.local_optimization.garbage_exchange_operator.GuidedExchangeOperator(environment_energies, feature_key)[source]

Bases: object

basin_hop_step(particle)[source]

bind_particle(particle)[source]

env_from_feature(x)[source]

guided_exchange(particle)[source]

update(particle, indices, exchange_indices)[source]

npl.optimization.local_optimization.guided_exchange_operator module

class npl.optimization.local_optimization.guided_exchange_operator.GuidedExchangeOperator(environment_energies, feature_key)[source]

Bases: object

basin_hop_step(particle)[source]

bind_particle(particle)[source]

env_from_feature(x)[source]

guided_exchange(particle)[source]

update(particle, indices, exchange_indices)[source]

npl.optimization.local_optimization.local_optimization module

npl.optimization.local_optimization.local_optimization.local_optimization(start_particle, energy_calculator, environment_energies, local_feature_classifier=None)[source]

npl.optimization.local_optimization.local_optimization.setup_local_optimization(start_particle, energy_calculator, environment_energies, local_feature_classifier=None)[source]

npl.optimization.local_optimization.local_optimization.update_atomic_features(index1, index2, local_env_calculator, local_feature_classifier, particle)[source]

Module contents