rxn_network.core#

Composition class used to represent a chemical composition.

class rxn_network.core.Composition(*args, strict=False, **kwargs)[source]#

Bases: Composition

Modified Composition class adapted from pymatgen.

The purpose of this is to modify / extend methods for better performance within the rxn_network package.

Very flexible Composition construction, similar to the built-in Python dict(). Also extended to allow simple string init.

Takes any inputs supported by the Python built-in dict function.

  1. A dict of either {Element/Species: amount},

    {string symbol:amount}, or {atomic number:amount} or any mixture of these. E.g., {Element(“Li”): 2, Element(“O”): 1}, {“Li”:2, “O”:1}, {3: 2, 8: 1} all result in a Li2O composition.

  2. Keyword arg initialization, similar to a dict, e.g.,

    Composition(Li = 2, O = 1)

In addition, the Composition constructor also allows a single string as an input formula. E.g., Composition(“Li2O”).

Parameters:

  • *args – Any number of 2-tuples as key-value pairs.

  • strict (bool) – Only allow valid Elements and Species in the Composition. Defaults to False.

  • allow_negative (bool) – Whether to allow negative compositions. Defaults to False.

  • **kwargs – Additional kwargs supported by the dict() constructor.

property reduced_formula: str#

Returns a pretty normalized formula, i.e., LiFePO4 instead of Li4Fe4P4O16.