Executable
schemas.workflow.westpa.cfg.executable.DatasetsConfig
¶
Bases: BaseModel
name: str
instance-attribute
¶
schemas.workflow.westpa.cfg.executable.ExeChildConfig
¶
Bases: BaseModel
enabled: bool = Field(default=True)
class-attribute
instance-attribute
¶
executable: str
instance-attribute
¶
Path to executable to run for data.
stderr: str | None = Field(default=None)
class-attribute
instance-attribute
¶
stdout: str | None = Field(default=None)
class-attribute
instance-attribute
¶
schemas.workflow.westpa.cfg.executable.ExecutableConfig
¶
Bases: BaseModel
datasets: Sequence[DatasetsConfig] = Field(default=[DatasetsConfig(name='pocket_rmsd'), DatasetsConfig(name='pocket_volume'), DatasetsConfig(name='backbone_rmsd'), DatasetsConfig(name='pocket_rog'), DatasetsConfig(name='pocket_jd')])
class-attribute
instance-attribute
¶
gen_istate: ExeChildConfig = Field(default=ExeChildConfig(enabled=True, executable='$WEST_SIM_ROOT/westpa_scripts/gen_istate.sh', stdout='/dev/null', stderr='$WEST_SIM_ROOT/job_logs/gen_istate.log'))
class-attribute
instance-attribute
¶
Executable to generate initial state.
get_pcoord: ExeChildConfig = Field(default=ExeChildConfig(enabled=True, executable='$WEST_SIM_ROOT/westpa_scripts/get_pcoord.sh', stdout='/dev/null', stderr='$WEST_SIM_ROOT/job_logs/get_pcoord.log'))
class-attribute
instance-attribute
¶
Executable to get progress coordinate.
post_iteration: ExeChildConfig = Field(default=ExeChildConfig(enabled=True, executable='$WEST_SIM_ROOT/westpa_scripts/post_iter.sh', stderr='$WEST_SIM_ROOT/job_logs/post_iter.log'))
class-attribute
instance-attribute
¶
Post-iteration executable settings.
pre_iteration: ExeChildConfig = Field(default=ExeChildConfig(enabled=False, executable='$WEST_SIM_ROOT/westpa_scripts/pre_iter.sh', stderr='$WEST_SIM_ROOT/job_logs/pre_iter.log'))
class-attribute
instance-attribute
¶
Pre-iteration executable settings.