qe/cp/traj format
Class: QECPTrajFormat
Conversions
Convert from this format to System
- dpdata.System(file_name, begin=0, step=1, fmt: Literal['qe/cp/traj'] = None) dpdata.system.System
- dpdata.System.from_qe_cp_traj(file_name, begin=0, step=1) dpdata.system.System
Convert this format to System.
- Returns:
- System
converted system
Convert from this format to LabeledSystem
- dpdata.LabeledSystem(file_name, begin=0, step=1, fmt: Literal['qe/cp/traj'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_qe_cp_traj(file_name, begin=0, step=1) dpdata.system.LabeledSystem
Convert this format to LabeledSystem.
- Returns:
- LabeledSystem
converted system