⭐ Reaktoro v2.12.1

What's Changed

• Using SpeciesList::findWithName instead of findWithFormula in Extended UNIQUAC activity model. Otherwise, species with non-elemental formulas such as MEA, MDEA, 3DMA1P won't be recognized correctly.
• Resolve current osx CI error due to mismatch in number of iterations.

Full Changelog: v2.12.0...v2.12.1

⭐ Reaktoro v2.12.0

What's Changed

• Fix which clangxx package is installed for osx-64 and osx-arm64 by @allanleal in #365
• Support __version__variable in reaktoro Python package by @allanleal in #366
• Improve SmartEquilibriumSolver by @rafaeljalves in #367
• Improve BIP (binary interaction parameter) usage in Python by @allanleal in #376
• Improvements in classes Database, Elements, AqueousProps (for alkalinity computation) by @allanleal in #375

New Contributors

• @rafaeljalves made their first contribution in #367

Full Changelog: v2.11.0...v2.12.0

⭐ Reaktoro v2.11.0

What's Changed

• Fix bug with static variables in two activity models by @hendriko373 in #348
• Only install valgrind for linux in environment.devenv.yml by @cdeil in #354
• Simplify and optimize Model class by @allanleal in #356
• Using real instead of Param by @allanleal in #358
• Improve equilibrium solver by switching to new stepping strategy in case of failure by @allanleal in #357
• Adapt Reaktoro so that it supports Optima v0.5 by @allanleal in #359
• Implement alkalinity calculation in AqueousProps by @volpatto in #345
• Other improvements in equilibrium solver, GitGub Actions, etc..

New Contributors

• @hendriko373 made their first contribution in #348
• @cdeil made their first contribution in #354

Full Changelog: v2.10.0...v2.11.0

⭐ Reaktoro v2.10.0

What's Changed

• Implementation of the extended UNIQUAC model by @allanleal in #349

Full Changelog: v2.9.4...v2.10.0

⭐ Reaktoro v2.9.4

What's Changed

• Throw a runtime error in case of mismatch between the number of input equilibrium variables and the number of input variables recorded in the equilibrium problem specification. This usually occurs when EquilibriumSolver is constructed with ChemicalSystem (e.g. EquilibriumSolver(system)), but the user intended to construct an object of EquilibriumSolver with EquilibriumSpecs instead (e.g. EquilibriumSolver(specs)).

Full Changelog: v2.9.3...v2.9.4

⭐ Reaktoro v2.9.3

What's Changed

• Fix compilation error in MSVC 2022 v17.7 by @allanleal in #341

Full Changelog: v2.9.2...v2.9.3

⭐ Reaktoro v2.9.2

What's Changed

• Emit warning and/or error when ionic strength is too high for ActivityModelPhreeqc by @allanleal in #339

Full Changelog: v2.9.1...v2.9.2

⭐ Reaktoro v2.9.1

What's Changed

• Enable species with same name but different aggregate states to exist in the database by @allanleal in #336
• Print warning message when a equilibrium/kinetics calculation fails by @allanleal in #337
• Added GitHub Action concurrency info to cancel in progress same workflow by @allanleal in #338

Full Changelog: v2.9.0...v2.9.1

⭐ Reaktoro v2.9.0

What's Changed

• Improvements in ThermoFunDatabase by @allanleal in #334

Full Changelog: v2.8.2...v2.9.0

⭐ Reaktoro v2.8.2

What's Changed

• Improvements towards more correct conda-forge builds by @allanleal in #329
• Improvements in Python Intellisense due to use of more up-to-date pybind11-stubgen by @allanleal in #329

Full Changelog: v2.8.1...v2.8.2