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A Python library for solution chemistry

Project description


A Python library for solution chemistry
=======================================

pyEQL is a Python library that provides tools for modeling aqueous electrolyte
solutions. It allows the user to manipulate solutions as Python
objects, providing methods to populate them with solutes, calculate
species-specific properties (such as activity and diffusion coefficients),
and retreive bulk properties (such as density, conductivity, or volume).

![](pyeql-demo.png)
---

pyEQL is designed to be customizable and easy to integrate into projects
that require modeling of chemical thermodyanmics of aqueous solutions.
It aspires to provide a flexible, extensible framework for the user, with a
high level of transparency about data sources and calculation methods.

pyEQL runs on Python 3.0+ and is licensed under LGPL.

Key Features
------------

- Build accurate solution properties using a minimum of inputs. Just specify
the identity and quantity of a solute and pyEQL will do the rest.

- "Graceful Decay" from more sophisticated, data-intensive modeling approaches
to simpler, less accurate ones depending on the amount of data supplied.

- Not limited to dilute solutions. pyEQL contains out of the box support for
the Pitzer Model and other methods for modeling concentrated solutions.

- Extensible database system that allows one to supplement pyEQL's default
parameters with project-specific data.

- Units-aware calculations (by means of the [pint](https://github.com/hgrecco/pint) library)

Documentation
-------------
Detailed documentation is available at <https://pyeql.readthedocs.io/>

Dependencies
------------
- Python 3
- [pint](https://github.com/hgrecco/pint) - for units-aware calculations
- [scipy](https://www.scipy.org/) - for certain nonlinear equation solvers

Keywords: thermodynamics chemistry chemical equilibrium desalination MinEQL ChemEQL PHREEQC
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Software Development :: Libraries
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.2
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5

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