Executable

schemas.workflow.westpa.cfg.executable.DatasetsConfig

Bases: BaseModel

name instance-attribute

schemas.workflow.westpa.cfg.executable.ExeChildConfig

Bases: BaseModel

enabled = Field(default=True) class-attribute instance-attribute

executable instance-attribute

Path to executable to run for data.

stderr = Field(default=None) class-attribute instance-attribute

stdout = Field(default=None) class-attribute instance-attribute

schemas.workflow.westpa.cfg.executable.ExecutableConfig

Bases: BaseModel

datasets = 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 = 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 = 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 = 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 = 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.