yaeos - v4.2.1

What's Changed

• This step limit in the newton solver seems to be better by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/150
• v4.2.1 by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/151
• version number by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/152

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v4.2.0...v4.2.1

- Fortran
Published by fedebenelli 7 months ago

yaeos - Minor fixes

What's Changed

• v4.2.0 by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/148

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v4.1.0...v4.2.0

- Fortran
Published by fedebenelli 7 months ago

yaeos - v4.1.0

We have added the Huron-Vidal NRTL model, and a mixrule for it. Also the classic NRTL now works with analytical derivatives instead of tapenade generated ones.

What's Changed

• v4.1.0 by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/147

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v4.0.0...v4.1.0

- Fortran
Published by fedebenelli 8 months ago

yaeos - v4.0.0 release

New release!

A lot of API changes, so it requires a new version number.

Important mentions

• Basics of GPEC algorithm, still in development
• Flash VT on the Python API
• Improved phase envelopes calculation

What's Changed

• Flash vt python by @SalvadorBrandolin in https://github.com/ipqa-research/yaeos/pull/145
• cibuildwheel new release fix by @SalvadorBrandolin in https://github.com/ipqa-research/yaeos/pull/146
• v4.0.0 by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/143

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v3.1.0...v4.0.0

- Fortran
Published by fedebenelli 8 months ago

yaeos - v3.1.0 Release

• There has been a lot of changes of changes on how phase envelope lines are calculated
• UNIFAC Dortmund model added by @SalvadorBrandolin
• Critical lines now can do stability analysis

For v4 we will focus on

• Better API
• More documentation

What's Changed

• Dev mp envelope by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/140
• More documentation by @SalvadorBrandolin in https://github.com/ipqa-research/yaeos/pull/141
• Dortmund by @SalvadorBrandolin in https://github.com/ipqa-research/yaeos/pull/142
• v3.1.0 by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/138

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v3.0.0...v3.1.0

- Fortran
Published by fedebenelli 9 months ago

yaeos - v3.0.0 Release

• New release with some breaking changes in lines calculation API.
• Three-phase envelopes in the PT space (+ Python-API).
• Tx envelopes on Python-API

What's Changed

• v.3.0.0 by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/137

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v2.3.0...v3.0.0

- Fortran
Published by fedebenelli about 1 year ago

yaeos - v2.3.0

v2.3.0 release

Relevant updates

• $G^E$ thermoprops by @SalvadorBrandolin
• Tx phase envelopes
• Pure component saturation lines calculation

All the details

• Ge thermoprops by @SalvadorBrandolin in https://github.com/ipqa-research/yaeos/pull/131
• Implementation of the GERG2008 EoS using hyperdual numbers by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/133
• Hyperdual API for Ge models by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/134
• v2.3.0 by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/132
• version by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/135

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v2.1.0...v2.3.0

- Fortran
Published by fedebenelli about 1 year ago

yaeos - Saturation Temperature fix on C/Python API

What's Changed

• Dev by @SalvadorBrandolin in https://github.com/ipqa-research/yaeos/pull/126
• Uniquac more test by @SalvadorBrandolin in https://github.com/ipqa-research/yaeos/pull/129
• v2.1 by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/130

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v2.0.0...v2.1.0

- Fortran
Published by fedebenelli about 1 year ago

yaeos - It's getting critical here

• Critical points and critical lines procedures. Both in the Fortran and Python APIs.
• Fixes on the HV mixing rule which had a slight error on one derivative
• Saturation points with a full Newton approach

What's Changed

• removed fitting procedures and programs, will go to another lib by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/122
• Test psrk groups by @SalvadorBrandolin in https://github.com/ipqa-research/yaeos/pull/124
• Full Newton sat solvers by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/125
• No fitting in Fortran API, improved saturation solvers by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/123
• Version numbers by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/127
• Dev by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/128

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v1.5.0...v2.0.0

- Fortran
Published by fedebenelli about 1 year ago

yaeos - Huron-Vidal and more python

Important remarks

• Huron-Vidal Mixing rule
• $kij(T) = A + B exp(T/Tref)$
• PSRK
• UNIQUAC

What's Changed

• Update README.md by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/111
• docum by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/112
• restructure of files, oh, and also PSRK Ge Model by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/113
• Uniquac dev by @SalvadorBrandolin in https://github.com/ipqa-research/yaeos/pull/117
• Next release by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/115
• Huron-Vidal mixing rule by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/119
• Python API updates by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/118

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v1.1.0...v1.5.0

- Fortran
Published by fedebenelli over 1 year ago

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

What's Changed

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

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v1.0.0...v1.1.0

- Fortran
Published by fedebenelli over 1 year ago

yaeos - V1.0.0 API redesign and first Pyhon-API draft

First official version of yaeos! :partying_face:

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

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v0.3.0...v1.0.0

- Fortran
Published by fedebenelli over 1 year ago

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

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v0.2.0...v0.3.0

- Fortran
Published by fedebenelli over 1 year ago

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

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v0.1.0b2...v0.2.0b1

- Fortran
Published by fedebenelli almost 2 years ago

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

New Contributors

• @SalvadorBrandolin made their first contribution in https://github.com/ipqa-research/yaeos/pull/43

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v0.1.0b2...v0.1.0b3

- Fortran
Published by fedebenelli almost 2 years ago

yaeos - Minor release

What's Changed

• Fixed where construct by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/11
• Update from main by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/19
• more docs and changed a bit the API by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/23
• updating from dev by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/24
• Addition of autodiff APIs by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/21
• docs by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/25
• docs by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/26
• Dev by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/27
• fixed PR78 by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/28

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v0.1.0b1...v0.1.0b2

- Fortran
Published by fedebenelli about 2 years ago

yaeos - 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 https://github.com/ipqa-research/yaeos/pull/12
• Added more documentation and did some minor changes by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/13
• 16 phase equilibria procedures by @fedebenelli in https://github.com/ipqa-research/yaeos/pull/18

Full Changelog: https://github.com/ipqa-research/yaeos/compare/v0.1.0b...v0.1.0b1

- Fortran
Published by fedebenelli about 2 years ago

yaeos - 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 https://github.com/fedebenelli/yaeos/pull/1
• vinit point by @fedebenelli in https://github.com/fedebenelli/yaeos/pull/2
• Major rework on the API by @fedebenelli in https://github.com/fedebenelli/yaeos/pull/3

New Contributors

• @fedebenelli made their first contribution in https://github.com/fedebenelli/yaeos/pull/1

Full Changelog: https://github.com/fedebenelli/yaeos/compare/v0.0.1...v0.1.0b

- Fortran
Published by fedebenelli about 2 years ago

yaeos - 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

- Fortran
Published by fedebenelli over 2 years ago