dragonfruit.clease.scripts.simple_vasp module

class dragonfruit.clease.scripts.simple_vasp.RunWorkflow(*_args, **_kwargs)

Bases: mincepy.base_savable.BaseSavableObject

NOTE: This object is now deprecated. It is kept for legacy reasons and for loading. Passing kwargs is now directly supposed in minkiPy.

Helper object to initialize a run_clease_pyos_workflow with kwargs. Usage:

runner = RunWorkflow(print_level=logging.INFO) minkipy.task(runner.run, …)

ATTRS = ('clean_large_files', 'print_level', 'clease_initial')

TYPE_ID = UUID('c875b739-97b4-4fd7-83d3-674337dba978')

run(workflow, group)

dragonfruit.clease.scripts.simple_vasp.run_clease_pyos(vasp_task: <class 'dragonfruit.vasp.base.VaspTask'>, group: str)

dragonfruit.clease.scripts.simple_vasp.run_clease_pyos_workflow(workflow, group: str, clean_large_files=True, clease_initial=None, print_level=20, extra_files: Optional[Sequence] = None)

The extra_files allows to copying extra files from the working directory. The file objid is also added to the final atoms