lammps/lmp format#
lmp format#
Class: LAMMPSLmpFormat
Conversions#
Convert from this format to System#
- dpdata.System(file_name: 'FileType', type_map=None, fmt: Literal['lammps/lmp'] = None) dpdata.system.System
- dpdata.System(file_name: 'FileType', type_map=None, fmt: Literal['lmp'] = None) dpdata.system.System
- dpdata.System.from_lammps_lmp(file_name: 'FileType', type_map=None) dpdata.system.System
- dpdata.System.from_lmp(file_name: 'FileType', 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['lammps/lmp'], file_name: 'FileType', frame_idx=0)
- dpdata.System.to(fmt: Literal['lammps/lmp'], file_name: 'FileType', frame_idx=0)
- dpdata.System.to_lammps_lmp(file_name: 'FileType', frame_idx=0)
- dpdata.System.to_lmp(file_name: 'FileType', frame_idx=0)
Dump the system in lammps data 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['lammps/lmp'], file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to(fmt: Literal['lammps/lmp'], file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to_lammps_lmp(file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to_lmp(file_name: 'FileType', frame_idx=0)
Dump the system in lammps data format.
- Parameters:
- file_namestr
The output file name
- frame_idxint
The index of the frame to dump