ase/traj format#
Class: ASETrajFormat
Format for the ASE’s trajectory format <https://wiki.fysik.dtu.dk/ase/ase/io/trajectory.html#module-ase.io.trajectory>`_ (ase).’ a `traj’ contains a sequence of frames, each of which is an `Atoms’ object.
Conversions#
Convert from this format to System#
- dpdata.System(file_name: 'str', begin: 'int | None' = 0, end: 'int | None' = None, step: 'int | None' = 1, fmt: Literal['ase/traj'] = None) dpdata.system.System
- dpdata.System.from_ase_traj(file_name: 'str', begin: 'int | None' = 0, end: 'int | None' = None, step: 'int | None' = 1) dpdata.system.System
Read ASE’s trajectory file to System of multiple frames.
- Parameters:
- file_namestr
ASE’s trajectory file
- beginint, optional
begin frame index
- endint, optional
end frame index
- stepint, optional
frame index step
- Returns:
- System
converted system
Convert from System to this format#
- dpdata.System.to(fmt: Literal['ase/traj'], file_name: 'str' = 'confs.traj') 'None'
- dpdata.System.to_ase_traj(file_name: 'str' = 'confs.traj') 'None'
Convert System to ASE Atoms object.
Convert from LabeledSystem to this format#
- dpdata.LabeledSystem.to(fmt: Literal['ase/traj'], file_name: 'str' = 'labeled_confs.traj') 'None'
- dpdata.LabeledSystem.to_ase_traj(file_name: 'str' = 'labeled_confs.traj') 'None'
Convert System to ASE Atoms object.
Convert from this format to LabeledSystem#
- dpdata.LabeledSystem(file_name: 'str', begin: 'int | None' = 0, end: 'int | None' = None, step: 'int | None' = 1, fmt: Literal['ase/traj'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_ase_traj(file_name: 'str', begin: 'int | None' = 0, end: 'int | None' = None, step: 'int | None' = 1) dpdata.system.LabeledSystem
Read ASE’s trajectory file to System of multiple frames.
- Parameters:
- file_namestr
ASE’s trajectory file
- beginint, optional
begin frame index
- endint, optional
end frame index
- stepint, optional
frame index step
- Returns:
- LabeledSystem
converted system