n2p2 format

Class: N2P2Format

n2p2.

This class support the conversion from and to the training data of n2p2 format. For more information about the n2p2 format, please refer to https://compphysvienna.github.io/n2p2/topics/cfg_file.html

Conversions

Convert from this format to LabeledSystem

dpdata.LabeledSystem(file_name, fmt: Literal['n2p2'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_n2p2(file_name) → dpdata.system.LabeledSystem

Read from n2p2 format.

Parameters:

file_namestr

file name, i.e. the first argument

Returns:

LabeledSystem

converted system

Convert from LabeledSystem to this format

dpdata.LabeledSystem.to(fmt: Literal['n2p2'], file_name)

dpdata.LabeledSystem.to_n2p2(file_name)

Write n2p2 format.

By default, LabeledSystem.to will fallback to System.to.

Parameters:

file_namestr

file name, where the data will be written