pwmat/final.config format
pwmat/atom.config format
final.config format
atom.config format
Class: PwmatAtomconfigFormat
Conversions
Convert from this format to System
- dpdata.System(file_name, fmt: Literal['pwmat/final.config'] = None) dpdata.system.System
- dpdata.System(file_name, fmt: Literal['pwmat/atom.config'] = None) dpdata.system.System
- dpdata.System(file_name, fmt: Literal['final.config'] = None) dpdata.system.System
- dpdata.System(file_name, fmt: Literal['atom.config'] = None) dpdata.system.System
- dpdata.System.from_pwmat_finalconfig(file_name) dpdata.system.System
- dpdata.System.from_pwmat_atomconfig(file_name) dpdata.system.System
- dpdata.System.from_finalconfig(file_name) dpdata.system.System
- dpdata.System.from_atomconfig(file_name) dpdata.system.System
Convert this format to System.
- Returns:
- System
converted system
Convert from System to this format
- dpdata.System.to(fmt: Literal['pwmat/final.config'], file_name, frame_idx=0)
- dpdata.System.to(fmt: Literal['pwmat/final.config'], file_name, frame_idx=0)
- dpdata.System.to(fmt: Literal['pwmat/final.config'], file_name, frame_idx=0)
- dpdata.System.to(fmt: Literal['pwmat/final.config'], file_name, frame_idx=0)
- dpdata.System.to_pwmat_finalconfig(file_name, frame_idx=0)
- dpdata.System.to_pwmat_atomconfig(file_name, frame_idx=0)
- dpdata.System.to_finalconfig(file_name, frame_idx=0)
- dpdata.System.to_atomconfig(file_name, frame_idx=0)
Dump the system in pwmat atom.config format.
- Parameters:
- file_namestr
The output file name
- frame_idxint
The index of the frame to dump
Convert from LabeledSystem to this format
- dpdata.LabeledSystem.to(fmt: Literal['pwmat/final.config'], file_name, frame_idx=0)
- dpdata.LabeledSystem.to(fmt: Literal['pwmat/final.config'], file_name, frame_idx=0)
- dpdata.LabeledSystem.to(fmt: Literal['pwmat/final.config'], file_name, frame_idx=0)
- dpdata.LabeledSystem.to(fmt: Literal['pwmat/final.config'], file_name, frame_idx=0)
- dpdata.LabeledSystem.to_pwmat_finalconfig(file_name, frame_idx=0)
- dpdata.LabeledSystem.to_pwmat_atomconfig(file_name, frame_idx=0)
- dpdata.LabeledSystem.to_finalconfig(file_name, frame_idx=0)
- dpdata.LabeledSystem.to_atomconfig(file_name, frame_idx=0)
Dump the system in pwmat atom.config format.
- Parameters:
- file_namestr
The output file name
- frame_idxint
The index of the frame to dump