SGTPy Changelog

## v0.0.20

Extra constraint to prevent the association non-bonded sites solver to return values bigger than ones.
Phase equilibrium solvers now check if the computed fugacity and volume root are a number. If not, these two are recomputed without using the previous solution as an initial guess, in this case the initial volume root is generated using Topliss method.

v0.0.19

The SAFT-gamma-Mie database has been updated to include recent parameters of the following articles: Febra et al. (2021), Wehbe et al. (2022), Perdomo et al. (2023), Valsecchi et al. (2024) and Bernet et al. (2024).
The SAFT-gamma-Mie database now includes a author_key and doi to identify where the parameters come from.
The bubbleTy and bubblePy functions now include an attribute not_in_y_list in which the user can provide the index (or indices) of a compononent not present in the vapor phase. This is useful is there are very heavy non-volatile components in a mixture.
The dewTx and dewPx functions now include an attribute not_in_x_list in which the user can provide the index (or indices) of a compononent not present in the liquid phase. This is useful is there are light non-condensables components in a mixture.
The flash function now includes the attributes not_in_x_list and not_in_y_list, where the user can provide the indices of the components not present in the phase x or y. This is useful in VLE if there are non-volatile/non-condensables components in the mixture.
The flash function now allows choosing between two minimization approaches: gibbs or helmholtz. The new helmholtz minimizes the Gibbs free energy using a Helmholtz approach. See Nagaranjan et al. (1991) for further details.
saftgammamie and saftvrmie EoS now include the method association_solver and association_check to compute and to check the non-bonded sites results.

Fixed bug in assosiation configuration for SAFT-gamma-mie. The bug only affected association sites of the same type in differenent groups (e.g. 'e1' - 'e1' and 'H'-'H' association.)

New eos.set_induced_asso method in SAFT-VR-Mie to set up induced association (solvation).
New mixture.set_kijsaft and mixture.set_lijsaft methods to set kij and lij in SAFT-VR-Mie.
Now you can set temperature dependent kij and lij for SAFT-VR-Mie.
New eos.set_betaijsgt method to set betaij in SGT in SAFT-VR-Mie and SAFT-gamma-Mie.
Now you can set temperature dependent betaij in SGT calculations.
Now you set temperature dependent polynomial for influence parameters (cii) in SAFT-VR-Mie and SAFT-gamma-Mie.
Module renamed from SGTPy to sgtpy (PEP-8 standard)