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