ai2_kit.tool.dpdata module

class ai2_kit.tool.dpdata.DpdataTool(verbose=False, systems: list | None = None)

Bases: object

eval(dp_model: str)

Use deepmd model to label energy, force and viral

Parameters:

dp_model – path to deepmd frozen model

filter(lambda_expr: str)

filter data with lambda expression

Parameters:

lambda_expr – lambda expression to filter data

read(*file_path_or_glob: str, **kwargs)

read data from multiple paths, support glob pattern default format is deepmd/npy

Parameters:

• file_path_or_glob – path or glob pattern to locate data path

• fmt – format to read, default is deepmd/npy

• label – default is True, use dpdata.LabeledSystem if True, else use dpdata.System

• kwargs – arguments to pass to dpdata.System or dpdata.LabeledSystem

sample(size: int, method: Literal['even', 'random', 'truncate'] = 'even', **kwargs)

sample data

Parameters:

• size – size of sample, if size is larger than data size, return all data

• method – method to sample, can be ‘even’, ‘random’, ‘truncate’, default is ‘even’

• seed – seed for random sample, only used when method is ‘random’

Note that by default the seed is length of input list, if you want to generate different sample each time, you should set random seed manually

set_fparam(fparam)

Set fparam for all systems

Parameters:

fparam – fparam to set, should be a scalar or vector, e.g. 1.0 or [1.0, 2.0]

size()

size of loaded data

slice(expr: str)

slice systems by python slice expression, for example 10:, :10, ::2, etc

Parameters:

• start – start index

• stop – stop index

• step – step

to_ase()

Convert dpdata format to ase format, and use ase tool to handle

write(out_path: str, fmt='deepmd/npy', merge: bool = True)

write data to specific path, support deepmd/npy, deepmd/raw, deepmd/hdf5 formats :param out_path: path to write data :param fmt: format to write, default is deepmd/npy :param merge: if True, merge all data use dpdata.MultiSystems, else write data without merging

ai2_kit.tool.dpdata.read(*file_path_or_glob: str, **kwargs)

read data from multiple paths, support glob pattern default format is deepmd/npy

Parameters:

• file_path_or_glob – path or glob pattern to locate data path

• fmt – format to read, default is deepmd/npy

• label – default is True, use dpdata.LabeledSystem if True, else use dpdata.System

• kwargs – arguments to pass to dpdata.System or dpdata.LabeledSystem

Parse ignore_error:

if True, ignore error when read data, default is False

ai2_kit.tool.dpdata.register_data_types()

ai2_kit.tool.dpdata.set_fparam(system, fparam)