ai2_kit.tool.dpdata module

class ai2_kit.tool.dpdata.DpdataHelper(label: bool = True)

Bases: object

filter(lambda_expr: str)

filter data with lambda expression

Parameters:

lambda_expr – lambda expression to filter data

property merge_write

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 find data files

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

set_fparam(fparam)

Set fparam for all systems

Parameters:

fparam – fparam to set, should be a scalar or vector

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.register_data_types()

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