deepmd/raw format

deepmd format

Class: DeePMDRawFormat

Conversions

Convert from this format to System

dpdata.System(file_name, type_map=None, fmt: Literal['deepmd/raw'] = None) → dpdata.system.System

dpdata.System(file_name, type_map=None, fmt: Literal['deepmd'] = None) → dpdata.system.System

dpdata.System.from_deepmd_raw(file_name, type_map=None) → dpdata.system.System

dpdata.System.from_deepmd(file_name, type_map=None) → dpdata.system.System

Convert this format to System.

Returns:

System: converted system

Convert from System to this format

dpdata.System.to(fmt: Literal['deepmd/raw'], file_name)

dpdata.System.to(fmt: Literal['deepmd/raw'], file_name)

dpdata.System.to_deepmd_raw(file_name)

dpdata.System.to_deepmd(file_name)

Dump the system in deepmd raw format to directory file_name.

Convert from LabeledSystem to this format

dpdata.LabeledSystem.to(fmt: Literal['deepmd/raw'], file_name)

dpdata.LabeledSystem.to(fmt: Literal['deepmd/raw'], file_name)

dpdata.LabeledSystem.to_deepmd_raw(file_name)

dpdata.LabeledSystem.to_deepmd(file_name)

Dump the system in deepmd raw format to directory file_name.

Convert from this format to LabeledSystem

dpdata.LabeledSystem(file_name, type_map=None, fmt: Literal['deepmd/raw'] = None) → dpdata.system.LabeledSystem

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

dpdata.LabeledSystem.from_deepmd_raw(file_name, type_map=None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_deepmd(file_name, type_map=None) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system

Convert from this format to MultiSystems

dpdata.MultiSystems.from_deepmd_raw(directory) → dpdata.system.MultiSystems

dpdata.MultiSystems.from_deepmd(directory) → dpdata.system.MultiSystems

Convert this format to MultiSystems.

Parameters:

directorystr: directory of systems

Returns:

MultiSystems: converted system

Convert from MultiSystems to this format

dpdata.MultiSystems.to(fmt: Literal['deepmd/raw'], directory) → dpdata.system.MultiSystems

dpdata.MultiSystems.to(fmt: Literal['deepmd/raw'], directory) → dpdata.system.MultiSystems

dpdata.MultiSystems.to_deepmd_raw(directory) → dpdata.system.MultiSystems

dpdata.MultiSystems.to_deepmd(directory) → dpdata.system.MultiSystems

Convert MultiSystems to this format.

Parameters:

directorystr: directory to save systems

Returns:

MultiSystems: this system