pfd.exploration.task package

Subpackages

Submodules

pfd.exploration.task.caly_task_group module

pfd.exploration.task.conf_sampling_task_group module

class pfd.exploration.task.conf_sampling_task_group.ConfSamplingTaskGroup[source]

Bases: ExplorationTaskGroup

set_conf(conf_list: List[str], n_sample: int | None = None, random_sample: bool = False)[source]

Set the configurations of exploration

Parameters:

str (conf_list) – A list of file contents
int (n_sample) – Number of samples drawn from the conf list each time make_task is called. If set to None, n_sample is set to length of the conf_list.
bool (random_sample) – If true the confs are randomly sampled, otherwise are consecutively sampled from the conf_list

pfd.exploration.task.customized_lmp_template_task_group module

pfd.exploration.task.gen_task_group module

pfd.exploration.task.lmp_template_task_group module

pfd.exploration.task.make_task_group_from_config module

pfd.exploration.task.npt_task_group module

pfd.exploration.task.stage module

class pfd.exploration.task.stage.ExplorationStage[source]

Bases: object

The exploration stage.

add_task_group(grp: ExplorationTaskGroup | List[ExplorationTaskGroup])[source]

Add an exploration group

Parameters:: grp (ExplorationTaskGroup) – The added exploration task group

clear()[source]: Clear all exploration group.

make_task() → BaseExplorationTaskGroup[source]

Make the LAMMPS task group.

Returns:: task_grp – The returned lammps task group. The number of tasks is equal to the summation of task groups defined by all the exploration groups added to the stage.
Return type:: BaseExplorationTaskGroup

pfd.exploration.task.task module

class pfd.exploration.task.task.ExplorationTask[source]

Bases: object

Define the files needed by an exploration task.

Examples

>>> # this example dumps all files needed by the task.
>>> files = exploration_task.files()
... for file_name, file_content in files.items():
...     with open(file_name, 'w') as fp:
...         fp.write(file_content)

add_file(fname: str, fcont: str)[source]

Add file to the task

Parameters:

fname (str) – The name of the file
fcont (str) – The content of the file.

files() → Dict[source]

Get all files for the task.

Returns:: files – The dict storing all files for the task. The file name is a key of the dict, and the file content is the corresponding value.
Return type:: dict

pfd.exploration.task.task_group module

class pfd.exploration.task.task_group.BaseExplorationTaskGroup[source]

Bases: Sequence

A group of exploration tasks. Implemented as a list of ExplorationTask.

add_group(group: ExplorationTaskGroup)[source]: Add another group to the group.

add_task(task: ExplorationTask)[source]: Add one task to the group.

clear() → None[source]

property task_list: List[ExplorationTask]: Get the list of ExplorationTask

class pfd.exploration.task.task_group.ExplorationTaskGroup[source]

Bases: ABC, BaseExplorationTaskGroup

abstractmethod make_task() → ExplorationTaskGroup[source]: Make the task group.

class pfd.exploration.task.task_group.FooTask(conf_name='conf.lmp', conf_cont='', inpu_name='in.lammps', inpu_cont='')[source]: Bases: ExplorationTask

class pfd.exploration.task.task_group.FooTaskGroup(numb_task)[source]

Bases: BaseExplorationTaskGroup

property task_list: Get the list of ExplorationTask