to_ase_trajectory

to_ase_trajectory#

autoplex.data.common.utils.to_ase_trajectory(traj_obj, filename='atoms.traj', store_magmoms=False)[source]#

Convert to an ASE .Trajectory.

Parameters:

  • traj_obj – trajectory object.

  • filename (str | None) – Name of the file to write the ASE trajectory to. If None, no file is written.

  • store_magmoms – bool to store magnetic moments.

Return type:

Trajectory