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Commits on Jun 19, 2024

• Using suffix (aq) in aqueous species names in EquilibriumProps.test.cxx

  allanleal

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Commits on Jun 3, 2024

• Fixing spdlog =1.12

  allanleal

  authored
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Commits on May 23, 2024

• Increment version to v2.12.1

  allanleal

  committed
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• 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.

  allanleal

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• Resolve current osc CI error due to mismatch num iterations

  allanleal

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Commits on Apr 9, 2024

• Increment version to 2.12

  

  Allan Leal

  authored and

  allanleal

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  5fa015d

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• Implemented method `Database::extendWithFile`

  

  Allan Leal

  authored and

  allanleal

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• Implemented methods clear, reset and replace in Elements.

  

  Allan Leal

  authored and

  allanleal

  committed
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• Fix issue Alkalinity values with Extended UNIQUAC #372

  

  Allan Leal

  authored and

  allanleal

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• Update windows.yml - windows-2022 - py3.11

  allanleal

  committed
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• Update windows.yml

  allanleal

  committed
  9f883c0

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• Fix version number of autodiff

  allanleal

  committed
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• Set autodiff version to at least 1.1.1 in conda env

  allanleal

  committed
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• Set min version of autodiff to v1.1.1. This is needed because autodiff now exports Matrix of real to python. The k matrix in Bip can then be accessed from Python.

  allanleal

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• Let Bip be created with a given size in Python

  allanleal

  committed
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• Added MatrixXr to list of pybind11 opaque types. This is needed so that pybind11 does not convert it to numpy array, which is an issue because of cutom type autodiff::real

  allanleal

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Commits on Apr 8, 2024

• Update windows.yml - using mamba

  allanleal

  authored
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Commits on Mar 1, 2024

• Organized python examples

  allanleal

  committed
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• Organized cpp example

  allanleal

  committed
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• Additional py examples currently failing

  allanleal

  committed
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Commits on Feb 9, 2024

• Increment version to v2.11.1 in prep for a new release

  allanleal

  authored
  991cd6d

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• Improve SmartEquilibriumSolver

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  rafaeljalves

  authored and

  allanleal

  committed
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Commits on Feb 6, 2024

• Support __version__variable in reaktoro Python package

  allanleal

  committed
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• Correct change conda env name for reaktoro

  allanleal

  authored
  9e23b7d

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• Fix issue #351

  allanleal

  committed
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Commits on Jan 18, 2024

• Add a failing calculation to list of failing ones

  allanleal

  committed
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• Correct EquilibriumSolver::setOptions in which variables are not cleared

  allanleal

  committed
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• Revise Python tests for alkalinity. The revised tests permit later on other alkalinity models to be tested within a common testing framework. We would only need to have additional dicts containing …

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  allanleal

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• Revised impl. of AqueousProps::alkalinity.

  allanleal

  committed
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• Remove unused includes in AqueousProps.cpp

  

  Diego Tavares Volpatto

  authored and

  allanleal

  committed
  87c0fb5

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• Fix wrong code identation

  

  Diego Tavares Volpatto

  authored and

  allanleal

  committed
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• Implement test to check Alkalinity calc exactly

  

  Diego Tavares Volpatto

  authored and

  allanleal

  committed
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• Refactor to use only aqueous species in alkalinity calc

  

  Diego Tavares Volpatto

  authored and

  allanleal

  committed
  7a9ed67

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• Implement Wolf-Gladrow alkalinity calc with tests

  

  Diego Tavares Volpatto

  authored and

  allanleal

  committed
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• Correct missing use of setOptions in `EquilibriumSolver::solve`

  allanleal

  committed
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