atomate2.vasp.powerups#

Powerups for performing common modifications on VASP jobs and flows.

Functions

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.

use_auto_ispin

Update the auto_ispin setting of any VaspInputGenerators in the flow.