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.

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

Generate composition from string.

reduce(self)[source]

Reduce chemical formula.

property prototype(self)

Get chemical prototypes such as A, AB etc.

to_dict(self)[source]

Return dictionary format.

property nspecies(self)

Return number of species.

property search_string(self)

Return JARVIS sorted search string.

classmethod from_dict(self, d={})[source]

Load the class from a dictionary.

property reduced_formula(self)

Get reduced formula.

property formula(self)

Get total chemical formula.

property atomic_fraction(self)

Get atomic fraction.

property atomic_fraction_array(self)

Get atomic fraction array.

property weight(self)

Get atomic weight.

__repr__(self)[source]

Representation of the class.