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a unified framework for modeling chemically reactive systems

License: GNU Lesser General Public License v2.1

Shell 0.05% C++ 89.64% Python 9.43% CMake 0.86% Rich Text Format 0.02%

reaktoro's Introduction

Introduction

Reaktoro is a unified framework for modeling chemically reactive systems.

Below are some features and modeling capabilities of Reaktoro:

support to several thermochemical databases;
- PHREEQC
- SUPCRT
- SUPCRTBL
- NASA
- ThermoFun
support to chemical equilibrium and kinetics calculations with general constraints;
efficient numerical algorithms implemented using modern programming techniques;
the chemical systems can contain any number of phases;
no limitations on the number of chemical species in each phase;
use of automatic differentiation for computation of derivatives with respect to virtually any variable or parameter.

For more information on how to install and use Reaktoro, you should go to Reaktoro's website.

This README file is intentionally kept succinct in preference to the website's content.

License

LGPL v2.1

Reaktoro is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version.

Reaktoro is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.

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