Data
schemas.workflow.westpa.cfg.data.DataConfig
¶
Bases: BaseModel
aux_compression_threshold: int = Field(default=1048576)
class-attribute
instance-attribute
¶
The threshold in bytes for compressing the auxiliary data in a dataset on an iteration-by-iteration basis.
data_refs: DataRefs = Field(default_factory=DataRefs)
class-attribute
instance-attribute
¶
References to various data paths.
datasets: Iterable[MutableMapping[str, Any]] | None = Field(default=None)
class-attribute
instance-attribute
¶
List of all datasets to load.
iter_prec: int = Field(default=8)
class-attribute
instance-attribute
¶
The length of the iteration index with zero-padding. For the default value, iteration 1 would be specified as iter_00000001.
load_auxdata: bool = Field(default=False)
class-attribute
instance-attribute
¶
Load all datasets without an explicit load specification.
west_data_file: str = Field(default='west.h5')
class-attribute
instance-attribute
¶
The name of the main HDF5 data storage file for the WESTPA simulation.
schemas.workflow.westpa.cfg.data.DataRefs
¶
Bases: BaseModel
basis_state: str | None = Field(default='$WEST_SIM_ROOT/bstates/{basis_state.auxref}')
class-attribute
instance-attribute
¶
initial_state: str | None = Field(default='$WEST_SIM_ROOT/istates/{initial_state.iter_created}/{initial_state.state_id}.xml')
class-attribute
instance-attribute
¶
segment: str | None = Field(default='$WEST_SIM_ROOT/traj_segs/{segment.n_iter:06d}/{segment.seg_id:06d}')
class-attribute
instance-attribute
¶
schemas.workflow.westpa.cfg.data.DatasetsConfig
¶
Bases: BaseModel