jarvis.core.composition

Modules handling chemical composition.

Module Contents

Classes

Composition

Generate composition python object.
class jarvis.core.composition.Composition(content={}, sort=False)[source]

Bases: object

Generate composition python object.

property prototype

Get chemical prototypes such as A, AB etc.

property nspecies

Return number of species.

property search_string

Return JARVIS sorted search string.

property reduced_formula

Get reduced formula.

property formula

Get total chemical formula.

property atomic_fraction

Get atomic fraction.

property atomic_fraction_array

Get atomic fraction array.

property weight

Get atomic weight.

static from_string(value, sort=True)[source]

Generate composition from string.

reduce()[source]

Reduce chemical formula.

to_dict()[source]

Return dictionary format.

classmethod from_dict(d={})[source]

Load the class from a dictionary.

__repr__()[source]

Representation of the class.