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rkingsbury authored Oct 3, 2023
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![Read the Docs](https://img.shields.io/readthedocs/pyeql)
[![Read the Docs](https://img.shields.io/readthedocs/pyeql)](https://pyeql.readthedocs.io/en/latest/)
[![testing](https://github.com/rkingsbury/pyeql/workflows/testing/badge.svg)](https://github.com/rkingsbury/pyeql/actions?query=workflow%3Atesting)
[![codecov](https://codecov.io/gh/rkingsbury/pyeql/branch/main/graph/badge.svg?token=I7RP0QML6S)](https://codecov.io/gh/rkingsbury/pyeql)
![Supported python versions](https://img.shields.io/badge/python-3.8%20%7C%203.9%20%7C%203.10%20%7C%203.11-blue)
Expand All @@ -18,15 +18,24 @@ 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).

![pyeql demo](pyeql-demo.png)
```python
>>> 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 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 3.8+ and is licensed under LGPL.

### Key Features

- Build accurate solution properties using a minimum of inputs. Just specify
Expand All @@ -38,8 +47,8 @@ pyEQL runs on Python 3.8+ and is licensed under LGPL.
- 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.
- Built in [database](https://pyeql.readthedocs.io/en/latest/database.html) containing hundreds of model
parameters and physicochemical properties for different ions.

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

Expand All @@ -52,16 +61,16 @@ Detailed documentation is available at [https://pyeql.readthedocs.io/](https://p
- Python 3.8+. This project will attempt to adhere to NumPy's
[NEP 29](https://numpy.org/neps/nep-0029-deprecation_policy.html) deprecation policy
for older version of Python.
- [pint](https://github.com/hgrecco/pint) - for units-awarecalculations
- [pint](https://github.com/hgrecco/pint) - for units-aware calculations
- [pymatgen](https://github.com/materialsproject/pymatgen) - periodic table and chemical formula information
- [iapws](https://github.com/jjgomera/iapws/) - equations of state for water
- [monty](https://github.com/materialsvirtuallab/monty) - serialization and deserialization utilities
- [maggma](https://materialsproject.github.io/maggma/) - interface for accessing the property database
- [scipy](https://www.scipy.org/) - for certain nonlinear equation solvers

<!-- pyscaffold-notes -->

## Note
---
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/).

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