DFTSupercellSettingsMaker

DFTSupercellSettingsMaker#

class autoplex.auto.phonons.flows.DFTSupercellSettingsMaker(name='test dft and supercell settings', supercell_settings=<factory>, DFT_Maker=<factory>)[source]#

Bases: Maker

Maker to test the DFT and supercell settings.

This maker is used to test your queue settings for the rattled and phonon supercells. Although the cells are not displaced, it provides an impression of the required memory and other resources as the process runs without symmetry considerations.

Parameters:

  • (str) (name)

  • (dict) (supercell_settings)

  • (BaseVaspMaker) (DFT_Maker)

  • name (str)

  • supercell_settings (dict)

  • DFT_Maker (BaseVaspMaker)

make(structure_list, mp_ids)[source]#

Generate and runs supercell jobs for the given list of structures.

Parameters:

  • structure_list (list[Structure]) – List of structures to process.

  • mp_ids (list[str]) – List of MP IDs.

Returns:

Flow

Return type:

A Flow object containing the jobs and their output.