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# equipy

`equpy` is a Python package specialized in solving multiple chemical equilibria.
`equpy` was designed to provide a user-friendly experience for a class-based
implementations of the algorithm developed by Thomas Wayne Wall to handle the
solution of mixed linear/non-linear systems of equations describing the simultaneous
equilibration of multiple species reacting in a close system. `equpy` relies
on numpy to handle data in matrix form and matplotlib to generate figures.

`equpy` was designed to be used by chemical, biological and physical/chemical
researchers studying systems comprising multiple species reacting/interacting.
This tool is particularly well-suited for researchers that (i) need to quickly
calculate equilibria with a matrix-form input, and/or (ii) cannot rely on
slower and more general solvers, for example when multiple kinetic traces have
to be integrated as the species equilibrate and/or global fits on large sets
of parameters have to be performed.
`equpy` was designed to provide a user-friendly experience for a class-based implementation of the algorithm developed by Thomas Wayne Wall [chempy documentation](https://repository.mines.edu/bitstream/handle/11124/13991/Wall_10782543.pdf?sequence=1to) to handle the solution of mixed linear/non-linear systems of equations describing the simultaneous equilibration of multiple species reacting in a close system. `equpy` relies on numpy to handle data in matrix form and matplotlib to generate figures.

`equpy` was designed to be used by chemical, biological and physical/chemical researchers studying systems comprising multiple species reacting/interacting. This tool is particularly well-suited for researchers that (i) need to quickly calculate equilibria with a matrix-form input, and/or (ii) cannot rely on slower and more general solvers, for example when multiple kinetic traces have to be integrated as the species equilibrate and/or global fits on large sets of parameters have to be performed.

# Summary
Determining the distribution of multiple chemical species at equilibrium for a given system is a common problem that must be routinely addressed by scholars. While simple systems consisting of a few species and reactions can be solved manually, most of these problems require the definition and solution of higher-order equations and are intractable without reliable numerical methods, that can be slow and inefficient. In this work, we present straightforward Python and MATLAB implementations of the geometric-programming algorithm developed by Thomas Wayne Wall (1984) and we provide clear and easy-to-use scripts and examples for researchers approaching the problem. The performance and stability of the algorithm is tested versus out-of-the-box MATLAB numerical solver (vpasolve) and the solver available in chempy, showing a speed-up as high as two orders of magnitudes.
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