SGTPy Changelog

v0.0.21

Changed the brentq to toms748 in the density solvers for both SAFT versions.
Added an upper limit for the stability variables tetha in the multiflash solver (used in lle and vlle solvers). This is to avoid overflow in the solution of the modified multiflash.
Changed cumtrapz to cumulative_trapezoid function in the path_sk solver for SGT. (due to scipy deprecation)

## 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.

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)