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