dragonfruit.vasp.workflows.utils module

dragonfruit.vasp.workflows.utils.create_next_run(vasp_task: <class 'dragonfruit.vasp.base.VaspTask'>) → <class 'dragonfruit.vasp.base.VaspRun'>

Create a new VaspRun, either by constructing a new VaspRun on the initial, or applying restarters on the latest vasp_run

dragonfruit.vasp.workflows.utils.create_restart(vasp_task: <class 'dragonfruit.vasp.base.VaspTask'>) → <class 'dragonfruit.vasp.base.VaspRun'>

Apply the restarter objects from a VaspTask, and return a new VaspRun

dragonfruit.vasp.workflows.utils.run_with_restart(vasp_task: <class 'dragonfruit.vasp.base.VaspTask'>) → <class 'dragonfruit.vasp.base.VaspRun'>

Run a vasp task, applying the restarters until convergence or a failure Returns the final VaspRun object, which achieved convergence