from work_managers import make_work_manager parser = argparse.ArgumentParser('w_run', 'start/continue a WEST simulation') westpa.rc.add_args(parser) parser.add_argument( '--oneseg', dest='only_one_segment', action='store_true', help='only propagate one segment (useful for debugging propagators)') work_managers.environment.add_wm_args(parser) args = parser.parse_args() westpa.rc.process_args(args) work_managers.environment.process_wm_args(args) work_manager = westpa.rc.work_manager = make_work_manager() # Load the sim manager and other drivers sim_manager = westpa.rc.get_sim_manager() system = westpa.rc.get_system_driver() data_manager = westpa.rc.get_data_manager() we_driver = westpa.rc.get_we_driver() propagator = westpa.rc.get_propagator() propagator.system = system data_manager.system = system we_driver.system = system sim_manager.data_manager = data_manager sim_manager.system = system sim_manager.propagator = propagator
parser.add_argument( '--tstate', action='append', dest='tstates', help= '''Add the given target state (specified as a string 'label,pcoord0[,pcoord1[,...]]') to the list of target states (after those specified in the file given by --tstates-from, if any). This argument may be specified more than once, in which case the given states are appended in the order they appear on the command line.''') parser.set_defaults(mode='show') work_managers.environment.add_wm_args(parser) args = parser.parse_args() westpa.rc.process_args(args) work_managers.environment.process_wm_args(args) work_manager = make_work_manager() system = westpa.rc.get_system_driver() with work_manager: if work_manager.is_master: data_manager = westpa.rc.get_data_manager() data_manager.open_backing(mode='a') sim_manager = westpa.rc.get_sim_manager() n_iter = data_manager.current_iteration assert args.mode in ('show', 'replace', 'append') if args.mode == 'show': basis_states = data_manager.get_basis_states(n_iter) if basis_states:
help='Read target state names and representative progress coordinates from TSTATE_FILE') parser.add_argument('--tstate', action='append', dest='tstates', help='''Add the given target state (specified as a string 'label,pcoord0[,pcoord1[,...]]') to the list of target states (after those specified in the file given by --tstates-from, if any). This argument may be specified more than once, in which case the given states are appended in the order they appear on the command line.''') parser.add_argument('--segs-per-state', type=int, metavar='N', default=1, help='''Initialize N segments from each basis state (default: %(default)s).''') parser.add_argument('--no-we', '--shotgun', dest='shotgun', action='store_true', help='''Do not run the weighted ensemble bin/split/merge algorithm on newly-created segments.''') work_managers.environment.add_wm_args(parser) args = parser.parse_args() westpa.rc.process_args(args) work_managers.environment.process_wm_args(args) westpa.rc.work_manager = work_manager = make_work_manager() system = westpa.rc.get_system_driver() sim_manager = westpa.rc.get_sim_manager() propagator = westpa.rc.get_propagator() data_manager = westpa.rc.get_data_manager() h5file = data_manager.we_h5filename data_manager.system = system we_driver = westpa.rc.get_we_driver() with work_manager: if work_manager.is_master: # Process target states target_states = [] if args.tstate_file:
they are given on the command line.''') parser.add_argument('--tstate-file', metavar='TSTATE_FILE', help='''Read (--append/--replace) or write (--show) target state names and representative progress coordinates from/to TSTATE_FILE''') parser.add_argument('--tstate', action='append', dest='tstates', help='''Add the given target state (specified as a string 'label,pcoord0[,pcoord1[,...]]') to the list of target states (after those specified in the file given by --tstates-from, if any). This argument may be specified more than once, in which case the given states are appended in the order they appear on the command line.''') parser.set_defaults(mode='show') work_managers.environment.add_wm_args(parser) args = parser.parse_args() westpa.rc.process_args(args) work_managers.environment.process_wm_args(args) work_manager = make_work_manager() system = westpa.rc.get_system_driver() with work_manager: if work_manager.is_master: data_manager = westpa.rc.get_data_manager() data_manager.open_backing(mode='a') sim_manager = westpa.rc.get_sim_manager() n_iter = data_manager.current_iteration assert args.mode in ('show', 'replace', 'append') if args.mode == 'show': basis_states = data_manager.get_basis_states(n_iter) if basis_states: