dragonfruit.ionic_liquids.plams_scripts module

Module containing scripts and workflows for running ADF through the PLAMS interface

class dragonfruit.ionic_liquids.plams_scripts.PlamsTask(*_args, **_kwargs)

Bases: dragonfruit.ionic_liquids.adf_scripts.AdfTask

An ADF task using the PLAMS interface which is more stable and complete than the ASE one.

See https://www.scm.com/doc/plams/ for documentation.

TYPE_ID = UUID('31106151-53d4-446c-9a0c-fc856462ae1a')

run()

property stored_files: Dict[str, mincepy.files.File]

The dictionary of stored files. These are updated each time the run is saved based on the keep files attribute