run_displacements

atomate2.common.jobs.anharmonicity.run_displacements(displacements, phonon_supercell, force_eval_maker=None, prev_dir=None, prev_dir_argname=None, socket=False)[source]

Run displaced structures.

Note, this job will replace itself with N displacement calculations, or a single socket calculation for all displacements.

Parameters:

  • displacements (Sequence) – All displacements to calculate

  • phonon_supercell (Structure) – The supercell used for the phonon calculation

  • force_eval_maker (.BaseVaspMaker or .ForceFieldStaticMaker or .BaseAimsMaker) – A maker to use to generate dispacement calculations

  • prev_dir (str or Path) – The previous working directory

  • prev_dir_argname (str) – argument name for the prev_dir variable

  • socket (bool) – If True use the socket-io interface to increase performance

Returns:

Flow calculating DFT forces on displaced structures

Return type:

Flow