atomate2.vasp.powerups

Powerups for performing common modifications on VASP jobs and flows.

This module provides utility functions (powerups) to modify VASP computational workflows, including updating INCAR settings, POTCAR configurations, k-points, and custodian handlers. All powerup functions return modified copies without altering the original objects.

Module Attributes

JobType

TypeVar for generic job, flow, or maker types.

Functions

add_metadata_to_flow	Add custom metadata fields to VASP task documents in a flow.
update_user_incar_settings	Update user INCAR settings in VaspInputGenerators.
update_user_kpoints_settings	Update user k-points settings in VaspInputGenerators.
update_user_potcar_functional	Update POTCAR functional in VaspInputGenerators.
update_user_potcar_settings	Update user POTCAR settings in VaspInputGenerators.
update_vasp_custodian_handlers	Update custodian error handlers for VASP jobs in a flow.
update_vasp_input_generators	Update VaspInputGenerators or Makers in a job, flow, or maker.
use_auto_ispin	Update automatic ISPIN setting in VaspInputGenerators.