lammps/dump format#
dump format#
Class: LAMMPSDumpFormat
Conversions#
Convert from this format to System#
- dpdata.System(file_name: 'str', type_map: 'list[str]' = None, begin: 'int' = 0, step: 'int' = 1, unwrap: 'bool' = False, input_file: 'str' = None, fmt: Literal['lammps/dump'] = None) dpdata.system.System
- dpdata.System(file_name: 'str', type_map: 'list[str]' = None, begin: 'int' = 0, step: 'int' = 1, unwrap: 'bool' = False, input_file: 'str' = None, fmt: Literal['dump'] = None) dpdata.system.System
- dpdata.System.from_lammps_dump(file_name: 'str', type_map: 'list[str]' = None, begin: 'int' = 0, step: 'int' = 1, unwrap: 'bool' = False, input_file: 'str' = None) dpdata.system.System
- dpdata.System.from_dump(file_name: 'str', type_map: 'list[str]' = None, begin: 'int' = 0, step: 'int' = 1, unwrap: 'bool' = False, input_file: 'str' = None) dpdata.system.System
Read the data from a lammps dump file.
- Parameters:
- file_namestr
The dump file name
- type_mapList[str], optional
The atom type list
- beginint, optional
The begin step
- stepint, optional
The step
- unwrapbool, optional
Whether to unwrap the coordinates
- input_filestr, optional
The input file name
- Returns:
- System
converted system
Convert from System to this format#
- dpdata.System.to(fmt: Literal['lammps/dump'], file_name: 'FileType', frame_idx=0, timestep=0)
- dpdata.System.to(fmt: Literal['lammps/dump'], file_name: 'FileType', frame_idx=0, timestep=0)
- dpdata.System.to_lammps_dump(file_name: 'FileType', frame_idx=0, timestep=0)
- dpdata.System.to_dump(file_name: 'FileType', frame_idx=0, timestep=0)
Dump the system in LAMMPS dump format.
- Parameters:
- file_namestr
The output file name
- frame_idxint
The index of the frame to dump
- timestepint
The timestep number for the dump
Convert from LabeledSystem to this format#
- dpdata.LabeledSystem.to(fmt: Literal['lammps/dump'], file_name: 'FileType', frame_idx=0, timestep=0)
- dpdata.LabeledSystem.to(fmt: Literal['lammps/dump'], file_name: 'FileType', frame_idx=0, timestep=0)
- dpdata.LabeledSystem.to_lammps_dump(file_name: 'FileType', frame_idx=0, timestep=0)
- dpdata.LabeledSystem.to_dump(file_name: 'FileType', frame_idx=0, timestep=0)
Dump the system in LAMMPS dump format.
- Parameters:
- file_namestr
The output file name
- frame_idxint
The index of the frame to dump
- timestepint
The timestep number for the dump