run_elastic_deformations

atomate2.common.jobs.elastic.run_elastic_deformations(structure, deformations, prev_dir=None, prev_dir_argname=None, elastic_relax_maker=None)[source]

Run elastic deformations.

Note, this job will replace itself with N relaxation calculations, where N is the number of deformations.

Parameters:

  • structure (Structure) – A pymatgen structure.

  • deformations (list of Deformation) – The deformations to apply.

  • prev_dir (str or Path or None) – A previous directory to use for copying outputs.

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

  • elastic_relax_maker (.BaseVaspMaker or .ForceFieldRelaxMaker) – A VaspMaker or a ForceFieldMaker to use to generate the elastic relaxation jobs.

Return type:

Response