atomate2.vasp.powerupsΒΆ

Powerups for performing common modifications on VASP jobs and flows.

Functions

add_metadata_to_flow

Return the VASP flow with additional field(metadata) to the task doc.

update_user_incar_settings

Update the user_incar_settings of any VaspInputGenerators in the flow.

update_user_kpoints_settings

Update the user_kpoints_settings of any VaspInputGenerators in the flow.

update_user_potcar_functional

Update the user_potcar_functional of any VaspInputGenerators in the flow.

update_user_potcar_settings

Update the user_potcar_settings of any VaspInputGenerators in the flow.

update_vasp_custodian_handlers

Return the flow with custom custodian handlers for VASP jobs.

update_vasp_input_generators

Update any VaspInputGenerators or Makers in the flow.

use_auto_ispin

Update the auto_ispin setting of any VaspInputGenerators in the flow.