Implement error handlers in CLEASE app 🤿

[laurenmm]

Describe the desired feature

I would like the custodian error handlers that @jacksund has implemented for other calculations implemented for my cluster expansion app.

Additional context

No response

To-do items

Implement custodian error handlers in CLEASE app

[laurenmm]

Using same error handlers as VASP/matproj.py. Testing now locally and will update with scripts once I see whether they work.

[jacksund]

Do you still need help with this? You can check out the current list of options that come with an S3Workflow here. Then here's how you'd use it in the clease app:

from simmate.apps.vasp.inputs import PBE_POTCAR_MAPPINGS
from simmate.apps.vasp.error_handlers import Brmix, Potim
from simmate.apps.vasp.workflows.base import VaspWorkflow

class Relaxation__Vasp__ClusterHighQ(VaspWorkflow):
    functional = "PBE"
    potcar_mappings = PBE_POTCAR_MAPPINGS
    incar = dict(...)

    # set any handlers you choose / imported
    error_handlers = [Brmix, Potim]

    # extra options for error handling if you ever want them
    # but these are often best left at the defaults
    max_corrections = 10
    monitor = True
    polling_timestep = 1
    monitor_freq = 300

[laurenmm]

Thanks, Jack! I'm trying to get it working now!