Structure Prediction Utilities Module

Miscellaneous utilities for data manipulation.

Miscellaneous tools for data parsing.

smact.structure_prediction.utilities.convert_next_gen_mprest_data()

Converts the MPDataDoc object returned by a next-gen MP query to a dictionary

Parameters

doc (MPDataDoc) – A MPDataDoc object (based on a pydantic model) with fields ‘structure’ and ‘material_id’

Returns

A dictionary containing at least the keys ‘structure’ and ‘material_id’, with the associated values.

smact.structure_prediction.utilities.get_sign(charge: int) → str

Get string representation of a number’s sign.

Parameters

charge (int) – The number whose sign to derive.

Returns

either ‘+’, ‘-’, or ‘’ for neutral.

Return type

sign (str)

smact.structure_prediction.utilities.parse_spec(species: str) → Tuple[str, int]

Parse a species string into its element and charge.

Parameters

species (str) – String representation of a species in the format {element}{absolute_charge}{sign}.

Returns

A tuple of (element, signed_charge).

Examples

>>> parse_spec("Fe2+")
('Fe', 2)
>>> parse_spec("O2-")
('O', -2)

smact.structure_prediction.utilities.unparse_spec(species: Tuple[str, int]) → str

Unparse a species into a string representation.

The analogue of parse_spec().

Parameters

of (A tuple) –

Returns

String of {element}{absolute_charge}{sign}.

Examples

>>> unparse_spec(("Fe", 2))
'Fe2+'
>>> unparse_spec(("O", -2))
'O2-'