deepmd/comp format
deepmd/npy format
Class: DeePMDCompFormat
Conversions
Convert from this format to System
- dpdata.System(file_name, type_map=None, fmt: Literal['deepmd/comp'] = None) dpdata.system.System
- dpdata.System(file_name, type_map=None, fmt: Literal['deepmd/npy'] = None) dpdata.system.System
- dpdata.System.from_deepmd_comp(file_name, type_map=None) dpdata.system.System
- dpdata.System.from_deepmd_npy(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/comp'], file_name, set_size=5000, prec=<class 'numpy.float64'>)
- dpdata.System.to(fmt: Literal['deepmd/comp'], file_name, set_size=5000, prec=<class 'numpy.float64'>)
- dpdata.System.to_deepmd_comp(file_name, set_size=5000, prec=<class 'numpy.float64'>)
- dpdata.System.to_deepmd_npy(file_name, set_size=5000, prec=<class 'numpy.float64'>)
Dump the system in deepmd compressed format (numpy binary) to folder.
The frames are firstly split to sets, then dumped to seperated subfolders named as folder/set.000, folder/set.001, ….
Each set contains set_size frames. The last set may have less frames than set_size.
- Parameters:
- file_namestr
The output folder
- set_sizeint
The size of each set.
- prec{numpy.float32, numpy.float64}
The floating point precision of the compressed data
Convert from LabeledSystem to this format
- dpdata.LabeledSystem.to(fmt: Literal['deepmd/comp'], file_name, set_size=5000, prec=<class 'numpy.float64'>)
- dpdata.LabeledSystem.to(fmt: Literal['deepmd/comp'], file_name, set_size=5000, prec=<class 'numpy.float64'>)
- dpdata.LabeledSystem.to_deepmd_comp(file_name, set_size=5000, prec=<class 'numpy.float64'>)
- dpdata.LabeledSystem.to_deepmd_npy(file_name, set_size=5000, prec=<class 'numpy.float64'>)
Dump the system in deepmd compressed format (numpy binary) to folder.
The frames are firstly split to sets, then dumped to seperated subfolders named as folder/set.000, folder/set.001, ….
Each set contains set_size frames. The last set may have less frames than set_size.
- Parameters:
- file_namestr
The output folder
- set_sizeint
The size of each set.
- prec{numpy.float32, numpy.float64}
The floating point precision of the compressed data
Convert from this format to LabeledSystem
- dpdata.LabeledSystem(file_name, type_map=None, fmt: Literal['deepmd/comp'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem(file_name, type_map=None, fmt: Literal['deepmd/npy'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_deepmd_comp(file_name, type_map=None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_deepmd_npy(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_comp(directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.from_deepmd_npy(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/comp'], directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to(fmt: Literal['deepmd/comp'], directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to_deepmd_comp(directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to_deepmd_npy(directory) dpdata.system.MultiSystems
Convert MultiSystems
to this format.
- Parameters:
- directorystr
directory to save systems
- Returns:
- MultiSystems
this system