Structuring Python API and some changes on the API, might break old codes

What's Changed

• Set of examples by @fedebenelli in #96
• Tracing of phase envelopes with variable composition by @fedebenelli in #89
• Fix #85 by @fedebenelli in #98
• Create .gitattributes by @fedebenelli in #99
• Fix flash by @fedebenelli in #102
• this can be improved by @fedebenelli in #105
• Python API by @fedebenelli in #93
• Abstracting optimizer interface by @fedebenelli in #106
• Update README.md by @fedebenelli in #104
• Bringing the newer optimziation API by @fedebenelli in #103
• Python-API by @fedebenelli in #108
• New Release by @fedebenelli in #107
• Python tutorial by @SalvadorBrandolin in #110
• Pavement for the release before EQUIFASE by @fedebenelli in #109

Full Changelog: v1.0.0...v1.1.0

V1.0.0 API redesign and first Pyhon-API draft

First official version of yaeos! 🥳

This release includes a big change in the library's general API. Using methods for each property that can be calculated by an ArModel. Also the naming and order of arguments have been standardized, as seen in our styling guide.

What's ahead

• The inclusion of more thermodynamic models
• Ideal models to calculate thermodynamic properties
• Complex phase-diagrams tracing
• More documentation for the end user
• Fully functional Python API published on PyPI
• Deploying of packages executables on each release

What's Changed

• Fixed where construct by @fedebenelli in #10
• Update main by @fedebenelli in #14
• Update from main by @fedebenelli in #20
• New CI including intel's LLVM compiler ifx by @fedebenelli in #81
• Doc salva by @SalvadorBrandolin in #82
• Adding CI for intel compilers and other versions of gfortran. by @fedebenelli in #83
• Change of fitting routines behaviour by @fedebenelli in #88
• Method Thermoprops and analyitical solution for CubicEoS by @fedebenelli in #90
• test for exact root solvers by @SalvadorBrandolin in #91
• PT spec by @fedebenelli in #92
• Python API work by @fedebenelli in #86
• Road to v1.0.0 by @fedebenelli in #84
• Renamed EquilbriaState to EquilibriumState by @fedebenelli in #94

Full Changelog: v0.3.0...v1.0.0

v0.3.0 - UNIFAC and Fitting procedures

v0.3 Release!

Important aditions

• Fully working original UNIFAC $G^E$ model thanks to @SalvadorBrandolin
• $G^E$ consistency tests thanks to @SalvadorBrandolin
• Framework for parameter fitting of equilibria points
• Michelsen's Modified Huron-Vidal (1) mixing rule

What's Changed

• phase_equilibria by @fedebenelli in #61
• Made the Tapenade API able to use derived types, with some effort by @fedebenelli in #62
• Dev equifase by @fedebenelli in #64
• more covr by @fedebenelli in #65
• Dev by @fedebenelli in #66
• Merge pull request #66 from ipqa-research/dev by @fedebenelli in #67
• Tests cubics by @SalvadorBrandolin in #68
• 69 unifac by @SalvadorBrandolin in #71
• Consistency ge module by @SalvadorBrandolin in #73
• Cover by @SalvadorBrandolin in #74
• Hv mix by @fedebenelli in #76
• Updating dev by @fedebenelli in #77
• wasn't testing lul by @fedebenelli in #78
• 70 fix absolute paths to load unifac parameters by @SalvadorBrandolin in #79
• Road to v0.3 by @fedebenelli in #72

Full Changelog: v0.2.0...v0.3.0

V0.2.0

Important additions

• Consistency tests for $Ar$ models (thanks @SalvadorBrandolin !)
• Excess Gibbs models templates, and an $NRTL$ implementation using tapenade
• Phase equilibria procedures:
  • Two phase Flash with $TP$ and $TV$ specifications using successive substitutions method.
  • two-phase phase envelope tracing method
  • single saturations points calculation

Next on the roadmap

• Ideal models
• Mixing properties
• More phase diagrams ($Px$ and three-phase lines)

What's Changed

• Fixed where construct by @fedebenelli in #9
• some docs by @fedebenelli in #29
• 4 work on the documentation by @fedebenelli in #30
• docs by @fedebenelli in #31
• deps by @fedebenelli in #32
• longer description of Ar interface by @fedebenelli in #33
• mixing rules docs by @fedebenelli in #34
• docs by @fedebenelli in #35
• make_graphs by @fedebenelli in #36
• more docs by @fedebenelli in #37
• docs by @fedebenelli in #39
• Update setup.sh by @fedebenelli in #41
• Hr, Gr, Sr, Cvr, Cpr added with numeric tests. Need for dvdt derivati… by @SalvadorBrandolin in #43
• Addition of RKPR equation of state, and coverage flag by @fedebenelli in #44
• read by @fedebenelli in #45
• more complete test for adiff api, still needs more extension by @fedebenelli in #47
• fixed links by @fedebenelli in #48
• Addition of TV spec flash and a minimal insight for a full newton flash TV by @fedebenelli in #51
• gfortran bug! by @SalvadorBrandolin in #55
• 46 add a consistency module to test any ar models ar and fugacity derivatives by @SalvadorBrandolin in #56
• minor changes of precision by @SalvadorBrandolin in #57
• Pavementing the way into 0.2.0 by @fedebenelli in #49
• version name by @fedebenelli in #58

Full Changelog: v0.1.0b2...v0.2.0b1

v0.1.0b3

v0.1.0b3

More important changes:

• Fixed second temperature derivative on aij mixrule
• Addition of RKPR EoS, using original paper (2005) correlations to setup parameters
• Residual properties by @SalvadorBrandolin

Remaining to consider first release:

• One fully functional $G^E$ model, worn on this can be seen at the 17-gibbs-excess-models branch. Implementing original UNIFAC model
• $\gamma - \gamma$ Flash routine
• An ideal model

What's Changed

• some docs by @fedebenelli in #29
• 4 work on the documentation by @fedebenelli in #30
• docs by @fedebenelli in #31
• deps by @fedebenelli in #32
• longer description of Ar interface by @fedebenelli in #33
• mixing rules docs by @fedebenelli in #34
• docs by @fedebenelli in #35
• make_graphs by @fedebenelli in #36
• more docs by @fedebenelli in #37
• docs by @fedebenelli in #39
• Update setup.sh by @fedebenelli in #41
• Hr, Gr, Sr, Cvr, Cpr added with numeric tests. Need for dvdt derivati… by @SalvadorBrandolin in #43
• Addition of RKPR equation of state, and coverage flag by @fedebenelli in #44
• read by @fedebenelli in #45
• more complete test for adiff api, still needs more extension by @fedebenelli in #47

New Contributors

• @SalvadorBrandolin made their first contribution in #43

Full Changelog: v0.1.0b2...v0.1.0b3

Minor release

What's Changed

• Fixed where construct by @fedebenelli in #11
• Update from main by @fedebenelli in #19
• more docs and changed a bit the API by @fedebenelli in #23
• updating from dev by @fedebenelli in #24
• Addition of autodiff APIs by @fedebenelli in #21
• docs by @fedebenelli in #25
• docs by @fedebenelli in #26
• Dev by @fedebenelli in #27
• fixed PR78 by @fedebenelli in #28

Full Changelog: v0.1.0b1...v0.1.0b2

Adding phase equilibria

Phase-equilibria

• Added simple two-phase flash procedure using the successive substitution method by Michelsen
• Basic API documentation

What's Changed

• Update from main by @fedebenelli in #12
• Added more documentation and did some minor changes by @fedebenelli in #13
• 16 phase equilibria procedures by @fedebenelli in #18

Full Changelog: v0.1.0b...v0.1.0b1

v0.1.0-b1

First beta version

Major changes

• Now using an OOP approach to encapsulate model parameters and provide more safety if switching between models.
• Posibility to use analytical derivatives is included. With the restriction that we work with only up to second order derivatives ($\frac{d^2A^r}{dX^2}$). But we could include higher-order derivatives later (mostly for volume derivatives needed for critical points.
• Autodiff works with a wrapper Class that will later be optimized.

What's Changed

• Documentation and LegPR78 fix by @fedebenelli in #1
• vinit point by @fedebenelli in #2
• Major rework on the API by @fedebenelli in #3

New Contributors

• @fedebenelli made their first contribution in #1

Full Changelog: v0.0.1...v0.1.0b

First alpha version: Proof of concept

First alpha release, just as proof of concept to continue development.

Defined a general framework to define new Residual free Helmholtz Energy models using Automatic differentiation, and soon will add the possibility to also inject models with analytical derivatives with a simple
switch.

Each $A^R$ model is assumed to contain two things:

• $A^R = f(z, v, t)$ subroutine
• Volume initilalizer function (only needed if intended to use the volume solver calculation)

For now we've only implemented:

• PengRobinson76 EoS (adding new ones would be fairly easy, just keeping a single equation to avoid problems)
• $A^R$ models:
  • General framework to define models with Adiff
  • Bulk properties calculation:
    • Pressure
    • $\ln\phi$
    • Volume solver
• Compatibility with the fortran-package-manager