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A python interface for water chemistry

Description

The goal of pyEQL is to provide a stable, intuitive, easy to learn python interface for water chemistry that can be connected to a variety of different modeling engines

Specifically, pyEQL defines a Solution class to represent an aqueous electrolyte solution. The Solution class 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 retrieve bulk properties (such as density, conductivity, or volume).

>>> from pyEQL import Solution
>>> s1=Solution({"Na+":"1 mol/L", "Cl-": "1 mol/L"})
>>> s1.density
<Quantity(1.03710384, 'kilogram / liter')>
>>> s1.conductivity
<Quantity(8.09523295, 'siemens / meter')>
>>> s1.osmotic_pressure.to('atm')
<Quantity(46.7798197, 'standard_atmosphere')>
>>> s1.get_amount('Na+', 'ug/L')
<Quantity(22989769.3, 'microgram / liter')>

pyEQL also includes a number of other utilities to support water chemistry analysis, including a built-in property database of diffusion coefficients, activity correction parameters, and other data on a variety of common electrolytes.

It 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.

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.

  • Built in database containing hundreds of model parameters and physicochemical properties for different ions.

  • Units-aware calculations (by means of the pint library)

Documentation

Detailed documentation is available at https://pyeql.readthedocs.io/

Dependencies

  • Python 3.11+. This project will attempt to adhere to NumPy's NEP 29 deprecation policy for older version of Python.
  • pint - for units-aware calculations
  • pymatgen-core - periodic table and chemical formula information
  • phreeqpython - for PHREEQC-based speciation calculations
  • iapws - equations of state for water
  • monty - serialization and deserialization utilities
  • maggma - interface for accessing the property database
  • scipy - for certain nonlinear equation solvers

pyEQL is licensed under LGPL.

This project has been set up using PyScaffold 4.5. For details and usage information on PyScaffold see https://pyscaffold.org/.

Project links

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1 maintainer

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Avatar for rkingsbury from gravatar.com rkingsbury

Credits

Author: Ryan Kingsbury

GitHub Statistics

Data verified by PyPI on Aug 4, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License expression

LGPL-3.0-or-later
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Requires

Python >=3.11

Provides Extra

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