dragonfruit.ionic_liquids.adf_task_scripts module

Scripts for creating ADF tasks that will be run with minkipy and pyos

dragonfruit.ionic_liquids.adf_task_scripts.get_pair_name(molecule1: ase.atoms.Atoms, molecule2: ase.atoms.Atoms) → str

Create a name for a pair of molecules

dragonfruit.ionic_liquids.adf_task_scripts.optimise_pair_task(molecule1, molecule2, distance: float = 1, settings=None, pyos_folder='./', worker_task_folder=None) → minkipy.tasks.Task

Given a pair of molecules create a new system containing the two separated by some distance but otherwise randomly placed and return the geometry optimisation task that can be submitted

dragonfruit.ionic_liquids.adf_task_scripts.optimise_task(system, settings: Optional[Mapping] = None, pyos_path=None, worker_task_folder=None) → minkipy.tasks.Task

Create an optimisation task that can be submitted to a minki queue

If not settings are supplied, the task will look for an object called ‘adf_settings’ in the current folder. If it fails to find this, an empty dictionary will be used.

The pyos_path defaults to ‘./.runs/[system obj id]’ and the worker_task_folder to ‘./[system obj id]’

Parameters

worker_task_folder – the path (relative or absolute) on disk where the worker should run the task