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Core functions

Calibrate functions

The phases subpackage implements a Python interface with the Phase Objective-C classes as well as the infrastructure for pure phase thermodynamic calibration.

class calibrate.Database(rxn_data, modelDB=None, reaction_library=None, ignore_kinetics=False, contaminant_phases=None, rxn_trans_typ='logistic', TOLsvd=0.0001, Ndraw=10, ortho_scale=15, TOL=1e-10, phase_priors=None, rxn_priors=None, ref_energy_phases=None)[source]

Calibration database model object.

Parameters:

rxn_data: pandas df

experimental data input

modelDB: str

choose thermodynamic model database (e.g., ‘Berman’ is a valid input)

reaction_library:

TOLsvd: int

Ndraw: int

ortho_scale: int

ratio that dictates level of rxn complexity (orthogonality/simplicity)

TOL: int

complexity of rxns

ignore_kinetics: boolean, default False

contaminant_phases: str list

rxn_trans_typ: [‘logisitic’]

Tscl_energy: 1.0

Returns:

rxn_svd: array of ints

matrix of valid, lineraly independent reactions

get_param_group(kind='all', id=None, base=None, free=None)[source]

kind: [‘all’, ‘phase’, ‘rxn’] id: [None, ‘*’, int] base: [None, str] free: [None, True, False]