libeq is a Python library for the solution of thermodynamic equilibrium. It is the core routine of PyES, a frontend for the calculation of species distribution and simulation of titration curves.
To install libeq, you can use pip:
pip install libeqFor more detailed information about libeq and its usage, please refer to the project documentation.
The module provided SolverData which is a pydantic dataclass where all the data is loaded. It can import and export data to and from other formats. This is the data interface for all the other tools.
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EqSolver: solves equilibria in solution and returns the equilibrium concentrations of all the species involved.
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PotentiometryOptimizer: optimizes equilibrium constants and other parameters based on potentiometry data.
- species_concentration: completes the rest of the species array
This library is based on the work of many research groups on the topic, in particular the works of Prof. Sammartano's research group from the University of Messina and the Prof. Carrayrou from the University of Strasbourg.
The code has been heavily inspired by the works of Prof. Blasco from the University of Valencia.