dragonfruit.vasp.workflows.legacy module

class dragonfruit.vasp.workflows.legacy.LegacyVolumeMetaConvergence(*_args, **_kwargs)

Bases: dragonfruit.vasp.workflows.legacy.LegacyWorkflow

Workflow to converge the relative difference in volume between two consequtive runs

ATTRS = ('volume_threshold', 'max_iter', '_current_iter', '_previous_run', '_current_run')

TYPE_ID = UUID('2d6dbaeb-c0b5-4109-9f59-76ca4f13ff9b')

property converged: bool

run() → bool

Run the meta converger workchain. Returns a boolean indicating if convergence was reached

class dragonfruit.vasp.workflows.legacy.LegacyWorkflow(*_args, **_kwargs)

Bases: dragonfruit.mince.process.Process

Base Workflow class

ATTRS = ('_vasp_task', 'description')

TYPE_ID = UUID('4569c8eb-d26c-4e3f-9df5-1278a03b5791')

abstract run()

property vasp_task