dragonfruit.ionic_liquids package

Submodules

Module contents

class dragonfruit.ionic_liquids.AdfOptimisation(*_args, **_kwargs)

Bases: dragonfruit.ionic_liquids.adf_scripts.AdfTask

An ADF geometry optimisation using ASE.

This uses ASE to perform geometry optimisation calling the ADF code for energy/force evaluations.

TYPE_ID = UUID('86124647-c193-4d40-aefa-3ce34c42a7d4')
property keep_files
property results_history
run(fmax=0.05, max_steps=1000, **kwargs)

Run the optimisation for until the maximum force threshold or the maximum number of steps is reached.

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

class dragonfruit.ionic_liquids.AdfTask(*_args, **_kwargs)

Bases: mincepy.base_savable.SimpleSavable, dragonfruit.ase_utils.AseVisualizable

A generic ADF task. This can be used to store information about an ADF execution including the initial, final, and any intermediate structures (in the case of geometry optimisations).

Typically this task would be subclassed to perform the particular workflow desired.

TYPE_ID = UUID('a9361ffe-708a-4cb6-b544-07e76e7a1d6a')
property atoms

Get the current atoms, this is typically the update-to-date atoms, while the atoms_history holds copies of the atoms objects as the task progressed.

property atoms_history
property final_atoms: Optional[ase.atoms.Atoms]
get_visualizable()
property initial_atoms: Optional[ase.atoms.Atoms]
property label

Get the label for this task

load_instance_state(saved_state, loader: mincepy.depositors.Loader)

Take the given object and load the instance state into it

property settings

Get the settings that were used for this run

property take_charge_from
class dragonfruit.ionic_liquids.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