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

default(obj)

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: