SubstratesBuilder

class emmet.builders.materials.substrates.SubstratesBuilder(materials, substrates, elasticity, query=None, **kwargs)

Bases: Builder

Parameters:

• materials (Store)

• substrates (Store)

• elasticity (Store)

• query (dict | None)

prechunk(number_splits)

Part of a domain-decomposition paradigm to allow the builder to operate on multiple nodes by dividing up the IO as well as the compute This function should return an iterator of dictionaries that can be distributed to multiple instances of the builder to get/process/update on.

Return type:

Iterable[dict]

Parameters:

number_splits (int)

Arguments:

number_splits: The number of groups to split the documents to work on

get_items()

Gets all materials that need new substrates

Returns:

generator of materials to calculate substrates

process_item(item)

Calculates substrate matches for all given substrates

Args:

item (dict): a dict with a material_id and a structure

Returns:

dict: a diffraction dict

update_targets(items)

Inserts the new substrate matches into the substrates collection

Args:

items ([[dict]]): a list of list of thermo dictionaries to update

ensure_indicies()

Ensures indicies on the substrates, materials, and elastic collections