spawn_energy_curve_calcs#

atomate2.common.jobs.defect.spawn_energy_curve_calcs(relaxed_structure, distorted_structure, distortions, static_maker, prev_dir=None, add_name='', add_info=None)[source]#

Compute the total energy curve from a reference to distorted structure.

Parameters:

  • relaxed_structure (pymatgen.core.structure.Structure) – pymatgen structure corresponding to the ground (final) state.

  • distorted_structure (pymatgen.core.structure.Structure) – pymatgen structure corresponding to the excited (initial) state.

  • static_maker (StaticMaker) – StaticMaker object.

  • distortions (Iterable[float]) – List of distortions, as a fraction of ΔQ, to apply.

  • add_name (str) – Additional name to add to the flow name.

  • add_info (dict) – Additional info to add to the to a info.json file for each static calculation. This data can be used to reconstruct the provenance of the calculation.

  • prev_dir (str | Path | None) –

Returns:

Response object

Return type:

Response