Version v0.4.0

Features

• Compute solids uncertainty (7d95e838)
• Add profiling and benchmarks utilities (1c150c81)
• Allow change colors in plots (130a92a6)

Enhancements

• Vectorize Jacobian computation (a72a77e2)
• Minor optimization in speciesConcentrations (4635b2f1)
• Vectorize error computation operations (fe215863)
• Testing different damping parameters (f44770a0)
• Avoid useless nested for loop (cb413356)
• Allow saving and loading to allow testing (41fbcada)
• Square color pickers in plot window (ff352c41)

Fixes

• Solid sigma is zero if no precipitation (20b91d54)
• Use dummy variable in for loops if possible (3dc1bc5e)
• Avoid useless numpy errors printing (7d2a2af2)
• Revert a0 change in damping (00580970)
• Reduce string formatting in logging calls (97ca1ae0)
• Correctly handle checkbox delegate (66e10e17)
• Correct help_website placeholder link (a0ac6c2b)
• Remove unused import (47f61887)
• Relax damping routine convergence (4a45242a)
• Relax conv condition for c~=0 (c40c5995)

Chores

• Fix bump script (a5bf778a)
• Update build deps (c3895dff)
• Add pycharm files to .gitignore (4010d7a2)
• Poetry update (c9a7d58a)
• Script for version bumping/release notes (03bd378c)
• Update pre-commit hooks (a749bb27)
• Move to stable pyqtrgaph (c24ab1e4)
• Remove useless readme in icon folder (2d0c2cc1)
• Add scripts to generate icons (217c13a6)
• Better naming DBH function (5694e9f5)

Others

• to 0.4.0 (5c61c684)

Release v0.3.1

PyES Version 0.3.1

• Hotfix bug affecting actions for moving species and components tables rows

Release v0.3.0

v0.3.0

Release v0.2.7

PyES Version 0.2.7

• Fix Windows 10 compilation errors
• Overhaul of About section

Release v0.2.6

PyES Version 0.2.6

• Fix computation error if no solids are present in the model

Release v0.2.5

PyES Version 0.2.5

• Solids are now computed sequentially
• Invalid shifts are corrected as suggested in Bethke, 1996

Release v0.2.4

PyES Version 0.2.4

Moved to new software stack:

• Custom PPG instead of fbs to allow the use of newer Python and library versions;
• PySide6 over PyQt5;
• Moved the virtualenv handling to Poetry

Release v0.2.3

PyES Version 0.2.3

Tentative fixing for path exporting on Windows

Release v0.2.2

PyES Version 0.2.2

A critical bug concerning the update of LogKs has been fixed

Release v0.2.1

PyES4 Version 0.2.1

A few of the issues that were present in v0.2.0 have been addressed in this hotfix:

• Saturation index of solid species was checked at each iteration causing divergence issues
• Titration at variable ionic strength wasn't possible due to a bug in the way the background ions were calculated
• Damping is now more aggressive, convergence to the initial guess for N-R should be faster
• Fixed minor typos
  The possibility of plotting solid species and percentages has been added.
  Please bare in mind that plotting is still in an early stage, it's mostly being implemented as a proof of concept at the moment.