libcasm.composition

CASM composition axes, conversions, and calculations

Functions

get_occupant	Get the name of the occupant species on a particular site
make_chemical_subsystems	Find independent chemical subsystems
make_composition_space	Return the species fraction space as a column vector matrix
make_end_members	Make end member compositions
make_exchange_chemical_potential	Make the exchange chemical potential matrix
make_normalized_origin_and_end_members	Normalize compositions so that one unit along a parametric composition axis corresponds to a change of one site per unit cell in the occupation.
make_null_composition_space	Return the null space of the species fraction space as a column vector matrix
make_standard_axes	Make standard composition axes for a set of components
make_standard_origin_and_end_members	Make the possible standard choices of origin and end member compositions
pretty_json	Pretty-print JSON to string.
print_axes_summary	Print a formatted summary of the composition formulas for a particular choice of axes
print_axes_table	Print a formatted summary of several composition axes
set_occupant	Set by name the species on a particular site

Classes

CompositionCalculator	Calculate composition from occupation vectors
CompositionConverter	Convert between number of species per unit cell and parametric composition
FormationEnergyCalculator	Calculate formation energies given a choice of reference states.