Structure Prediction Utilities Module

Miscellaneous utilities for data manipulation.

Miscellaneous tools for data parsing.

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

Get string representation of a number’s sign.

Args:

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

Returns:

sign (str): either ‘+’, ‘-’, or ‘’ for neutral.

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

Parse a species string into its atomic symbol and oxidation state.

Parameters:

species – the species string

Returns:

a tuple of the atomic symbol and oxidation state

smact.structure_prediction.utilities.unparse_spec(species: tuple[str, int], include_one: bool = True) → str

Unparse a species into a string representation.

The analogue of parse_spec().

Parameters:

• species (tuple[str,int]) – A tuple of (element, signed_charge).

• include_one (bool) – If True, include charge of 1 in the output if charge is 1 or -1.

Returns:

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

Examples:

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