eon.explorer

Module Contents

Classes

Explorer

MinModeExplorer

ClientMinModeExplorer

ServerMinModeExplorer

ProcessSearch

Functions

get_minmodexplorer

Data

logger

API

eon.explorer.logger

‘getLogger(…)’

eon.explorer.get_minmodexplorer(config: eon.config.ConfigClass = EON_CONFIG)[source]
class eon.explorer.Explorer(superbasin=None, config: eon.config.ConfigClass = EON_CONFIG)[source]

Initialization

load_wuid()[source]
save_wuid()[source]
class eon.explorer.MinModeExplorer(states, previous_state, state, superbasin=None, config: eon.config.ConfigClass = EON_CONFIG)[source]

Bases: eon.explorer.Explorer

Initialization

Init MinModeExplorer.

If superbasin is passed, all states in the superbasin will be searched until all of them have the required confidence. It will also lead to a different confidence definition being used, which takes only processes exiting the SB into account.

explore()[source]
generate_displacement()[source]
class eon.explorer.ClientMinModeExplorer(states, previous_state, state, superbasin=None)[source]

Bases: eon.explorer.MinModeExplorer

Initialization

Init MinModeExplorer.

If superbasin is passed, all states in the superbasin will be searched until all of them have the required confidence. It will also lead to a different confidence definition being used, which takes only processes exiting the SB into account.

make_jobs()[source]
register_results()[source]
class eon.explorer.ServerMinModeExplorer(states, previous_state, state, superbasin=None)[source]

Bases: eon.explorer.MinModeExplorer

Initialization

Init MinModeExplorer.

If superbasin is passed, all states in the superbasin will be searched until all of them have the required confidence. It will also lead to a different confidence definition being used, which takes only processes exiting the SB into account.

save()[source]
explore()[source]
register_results()[source]
make_jobs()[source]
class eon.explorer.ProcessSearch(reactant, displacement, mode, disp_type, search_id, state_number)[source]

Initialization

get_job(state_number)[source]
process_result(result)[source]
build_result()[source]
get_saddle()[source]
get_saddle_file()[source]
start_minimization(which_min)[source]
finish_minimization(result)[source]
save_result(result)[source]
load_result(result_name)[source]