how to stop PositiveEnergyErrorHandler

[YuanbinLiu]

We need to do VASP calculations re high-energy structures whose energy is above 0. How to disable PositiveEnergyErrorHandler? Otherwise, the calculation cannot stop.

[JaGeo]

Hey @YuanbinLiu ,

You can use the kwargs for run vasp:

atomate2/src/atomate2/vasp/jobs/base.py

Line 168 in bd434a6

run_vasp_kwargs : dict

Specificially, you have to pass a dict with the handlers:

atomate2/src/atomate2/vasp/run.py

Line 88 in bd434a6

handlers: Sequence[ErrorHandler] = _DEFAULT_HANDLERS,

[utf]

Customising the custodian error handlers is possible using the run_vasp_kwargs of the BaseVaspMaker. For example, to include all the default error handlers except PositiveEnergyErrorHandler you can do:

from custodian.vasp.handlers import (
    FrozenJobErrorHandler,
    IncorrectSmearingHandler,
    LargeSigmaHandler,
    MeshSymmetryErrorHandler,
    NonConvergingErrorHandler,
    PotimErrorHandler,
    StdErrHandler,
    UnconvergedErrorHandler,
    VaspErrorHandler,
)

custom_handlers = (
    VaspErrorHandler(),
    MeshSymmetryErrorHandler(),
    UnconvergedErrorHandler(),
    NonConvergingErrorHandler(),
    PotimErrorHandler(),
    FrozenJobErrorHandler(),
    StdErrHandler(),
    LargeSigmaHandler(),
    IncorrectSmearingHandler(),
)

job = RelaxMaker(run_vasp_kwargs={"handlers": custom_handlers}).make(structure)

Alternatively, if you want to adjust the handlers for all VASP calculations in a flow, you can do:

from atomate2.vasp.jobs.base import BaseVaspMaker

flow = DoubleRelaxMaker().make(structure)
flow.update_maker_kwargs(
    {"_set": {"run_vasp_kwargs->handlers": custom_handlers}},
    dict_mod=True,
    class_filter=BaseVaspMaker
)

[JaGeo]

@utf thanks for the detailed answer. (maybe also something for the documentation as I assume this might be a frequently asked question in the future?)

[YuanbinLiu]

Thanks all, it works for me