eon.explorer

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)#
class eon.explorer.Explorer(superbasin=None, config: eon.config.ConfigClass = EON_CONFIG)#

Initialization

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

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()#
generate_displacement()#
class eon.explorer.ClientMinModeExplorer(states, previous_state, state, superbasin=None)#

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()#
register_results()#
class eon.explorer.ServerMinModeExplorer(states, previous_state, state, superbasin=None)#

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()#
explore()#
register_results()#
make_jobs()#
class eon.explorer.ProcessSearch(reactant, displacement, mode, disp_type, search_id, state_number)#

Initialization

get_job(state_number)#
process_result(result)#
build_result()#
get_saddle()#
get_saddle_file()#
start_minimization(which_min)#
finish_minimization(result)#
save_result(result)#
load_result(result_name)#
Contents