Conversion between atomic numbers and element symbols¶

Utility functions for various tasks.

class flare.utils.element_coder.NumpyEncoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)¶

Special json encoder for numpy types for serialization use as

json.loads(… cls = NumpyEncoder)

or:

json.dumps(… cls = NumpyEncoder)

Thanks to StackOverflow users karlB and fnunnari, who contributed this from: https://stackoverflow.com/a/47626762

flare.utils.element_coder.Z_to_element(Z: int) → str¶

Maps atomic numbers Z to element name, e.g. 1->”H”.

Parameters:	Z – Atomic number corresponding to element.
Returns:	One or two-letter name of element.

flare.utils.element_coder.element_to_Z(element: str) → int¶

Returns the atomic number Z associated with an elements 1-2 letter name. Returns the same integer if an integer is passed in.

Parameters:	element –
Returns:

flare.utils.element_coder.inject_user_definition(element: str, Z: int)¶

Allow user-defined element. The definition will override the default ones from the periodic table.

Example:

>>> import flare.utils
>>> import flare.utils.element_coder as ec
>>> ec.inject_user_definition('C1', 6)
>>> ec.inject_user_definition('C2', 7)
>>> ec.inject_user_definition('H1', 1)
>>> ec.inject_user_definition('H2', 2)

This block should be executed before any other flare modules are imported. And user has to be very careful to not let Z overlap with other elements in the system

Parameters:	element (str) – string symbol of the element Z (int) – corresponding Z