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:
