ai2_kit.workflow.fep_mlp module#

class ai2_kit.workflow.fep_mlp.FepExecutorConfig(*, ssh: Optional[SshConfig] = None, queue_system: QueueSystemConfig, work_dir: str, python_cmd: str = 'python', context: Context)[source]#

Bases: BaseExecutorConfig

class Context(*, deepmd: CllDeepmdContextConfig, lammps: CllLammpsContextConfig, cp2k: CllCp2kContextConfig)[source]#

Bases: BaseModel

cp2k: CllCp2kContextConfig#
deepmd: CllDeepmdContextConfig#
lammps: CllLammpsContextConfig#
context: Context#
class ai2_kit.workflow.fep_mlp.FepWorkflowConfig(*, executors: Dict[str, FepExecutorConfig], artifacts: Mapping[str, Artifact], workflow: Any = None)[source]#

Bases: BaseModel

artifacts: Mapping[str, Artifact]#
executors: Dict[str, FepExecutorConfig]#
workflow: Any#
class ai2_kit.workflow.fep_mlp.WorkflowConfig(*, general: General, neu: Branch, red: Branch, lammps: CllLammpsInputConfig, update: Update)[source]#

Bases: BaseModel

class Branch(*, deepmd: CllDeepmdInputConfig, cp2k: CllCp2kInputConfig, threshold: CllModelDeviSelectorInputConfig)[source]#

Bases: BaseModel

cp2k: CllCp2kInputConfig#
deepmd: CllDeepmdInputConfig#
threshold: CllModelDeviSelectorInputConfig#
class General(*, type_map: List[str], mass_map: List[float], max_iters: int = 10)[source]#

Bases: BaseModel

mass_map: List[float]#
max_iters: int#
type_map: List[str]#
class Update(*, walkthrough: CllWalkthroughUpdaterInputConfig)[source]#

Bases: BaseModel

walkthrough: CllWalkthroughUpdaterInputConfig#
general: General#
lammps: CllLammpsInputConfig#
neu: Branch#
red: Branch#
update: Update#
async ai2_kit.workflow.fep_mlp.cll_mlp_training_workflow(config: FepWorkflowConfig, resource_manager: ResourceManager, executor: str, path_prefix: str)[source]#
ai2_kit.workflow.fep_mlp.run_workflow(*config_files, executor: Optional[str] = None, path_prefix: Optional[str] = None, checkpoint: Optional[str] = None)[source]#

Training ML potential for FEP

Parameters:

  • config_files – path of config files, should be yaml files, can be multiple, support glob pattern

  • executor – name of executor, should be defined in config executors section

  • path_prefix – path prefix for output

  • checkpoint – checkpoint file