pfd.op package
Submodules
pfd.op.collect module
- class pfd.op.collect.CollectData(*args, **kwargs)[source]
Bases:
OP
Collect data for further operations, return dpdata.Multisystems
- Parameters:
OP (_type_) – _description_
- Raises:
NotImplementedError – _description_
- Returns:
_description_
- Return type:
_type_
- execute(ip: OPIO) OPIO [source]
Execute the OP.
- Parameters:
ip (dict) – Input dict with components: - lmp_task_grp : (BigParameter(Path)) Can be pickle loaded as a ExplorationTaskGroup. Definitions for LAMMPS tasks
- Returns:
op – Output dict with components: - task_names: (List[str]) The name of tasks. Will be used as the identities of the tasks. The names of different tasks are different. - task_paths: (Artifact(List[Path])) The parepared working paths of the tasks. Contains all input files needed to start the LAMMPS simulation. The order fo the Paths should be consistent with op[“task_names”]
- Return type:
dict
pfd.op.converge module
pfd.op.inference module
pfd.op.model_test module
pfd.op.pert_gen module
- class pfd.op.pert_gen.PertGen(*args, **kwargs)[source]
Bases:
OP
Perturb the input configurations
A list of working directories (defined by ip[“task”]) containing all files needed to start LAMMPS tasks will be created. The paths of the directories will be returned as op[“task_paths”]. The identities of the tasks are returned as op[“task_names”].
- execute(ip: OPIO) OPIO [source]
Execute the OP.
- Parameters:
ip (dict) – Input dict with components: - init_confs : (Artifact(List[Path])) The paths to the input files of initial structure configurations. - config : (BigParameter(dict)) The input parameters for generating perturbed configurations.
- Returns:
op – Output dict with components: - pert_sys: (Artifact(List[Path])) The paths of perturbed systems. A list of dpdata.System. - confs: (Artifact(List[Path])) The prepared paths of perturbed systems. A list of dpdata.MultiSystems.
- Return type:
dict
pfd.op.select_confs module
- class pfd.op.select_confs.SelectConfs(*args, **kwargs)[source]
Bases:
OP
Select configurations from exploration trajectories for labeling.
- execute(ip: OPIO) OPIO [source]
Execute the OP.
- Parameters:
ip (dict) –
Input dict with components:
conf_selector: (ConfSelector) Configuration selector.
type_map: (List[str]) The type map.
trajs: (Artifact(List[Path])) The trajectories generated in the exploration.
model_devis: (Artifact(List[Path])) The file storing the model deviation of the trajectory. The order of model deviation storage is consistent with that of the trajectories. The order of frames of one model deviation storage is also consistent with tat of the corresponding trajectory.
- Returns:
Output dict with components: - report: (ExplorationReport) The report on the exploration. - conf: (Artifact(List[Path])) The selected configurations.
- Return type:
Any
pfd.op.stage module
pfd.op.task_gen module
- class pfd.op.task_gen.TaskGen(*args, **kwargs)[source]
Bases:
OP
Generate tasks for exploration
A list of working directories (defined by ip[“task”]) containing all files needed to start LAMMPS tasks will be created. The paths of the directories will be returned as op[“task_paths”]. The identities of the tasks are returned as op[“task_names”].
- execute(ip: OPIO) OPIO [source]
Execute the OP.
- Parameters:
ip (dict) – Input dict with components: - lmp_task_grp : (BigParameter(Path)) Can be pickle loaded as a ExplorationTaskGroup. Definitions for LAMMPS tasks
- Returns:
op – Output dict with components:
task_names: (List[str]) The name of tasks. Will be used as the identities of the tasks. The names of different tasks are different.
task_paths: (Artifact(List[Path])) The parepared working paths of the tasks. Contains all input files needed to start the LAMMPS simulation. The order fo the Paths should be consistent with op[“task_names”]
- Return type:
dict