dara.jobs module

Jobflow jobs for DARA.

class PhaseSearchMaker(name='phase_search', phase_predictor=<factory>, verbose=True, run_final_refinement=True, cifs_folder_name='dara_cifs', max_num_results=10)

Bases: Maker

Maker to create a job for performing phase search using BGMN.

cifs_folder_name: str = 'dara_cifs'

make(xrd_data, cifs=None, cif_dbs=None, additional_cifs=None, additional_cif_params=None, precursors=None, predict_kwargs=None, search_kwargs=None, final_refinement_params=None, computed_entries=None)

Perform phase search.

Parameters:

• xrd_data (XRDData) – the XRD pattern

• cifs (list[Cif] | None) – A list of CIFs to search against. WARNING: If provided, phase prediction and CIF download from DBs will be skipped. If you want to provide additional CIFs to a database result, use “additional_cifs”.

• cif_dbs (list[StructureDatabase] | None) – A list of CIF databases to search against; if not provided, will default to using the COD database.

• additional_cifs (list[Cif] | None) – Additional CIFs to include in the search. These are added to the CIFs from the database.

• additional_cif_params (dict | None) – Additional parameters for the CIFs, it will overwrite the default parameters in the refinement.

• precursors (list[str] | None) – A list of precursor formulas to predict phases for.

• predict_kwargs (dict | None) – Keyword arguments for the phase predictor.

• search_kwargs (dict | None) – Keyword arguments for the search.

• final_refinement_params (dict | None) – Parameters for the final refinement.

• computed_entries – Computed entries to use for phase prediction.

max_num_results: int | None = 10

name: str = 'phase_search'

phase_predictor: PhasePredictor | None

run_final_refinement: bool = True

verbose: bool = True

class RefinementMaker(name='refine', save=True, refinement_params=None, show_progress=True)

Bases: Maker

Maker to create a job for performing Rietveld refinement using BGMN.

Parameters:

name (str) – The name of the job. This is automatically created if not provided.

make(xrd_data, cifs, phase_params=None, instrument_name='Aeris-fds-Pixcel1d-Medipix3')

Perform Rietveld refinement.

Parameters:

• xrd_data (XRDData) – _description_

• cifs (list[Cif]) – _description_

Returns:

_description_

name: str = 'refine'

refinement_params: dict | None = None

save: bool = True

show_progress: bool = True