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