Metadata-Version: 2.1
Name: pyequion
Version: 0.0.5.2
Summary: Chemical equilibrium for electrolytes in pure python
Home-page: https://github.com/caiofcm/pyequion
Author: Caio Curitiba Marcellos
Author-email: caiocuritiba@gmail.com
License: BSD 3-Clause
Description: 
        <p align="center">
          <a href="https://github.com/caiofcm/pyequion">
            <img alt="pyequion" src="https://caiofcm.github.io/pyequion-onl/assets/pyequion_logo.png" width="100px">
          </a>
          <p align="center">Aqueous equilibrium calculation.</p>
        </p>
        
        [![Documentation Status](https://readthedocs.org/projects/pyequion/badge/?version=latest)](https://pyequion.readthedocs.io/en/latest/?badge=latest)
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        # PyEquIon
        
        A pure python implementation for electrolytes chemical equilibrium.
        
        A simplified version is provided with a web based user interface: https://caiofcm.github.io/pyequion-onl/
        
        Repository: https://github.com/caiofcm/pyequion
        
        ## Features
        
        - Pure python package: hence it is easy to install in any platform
        - Calculation of equilibrium of inorganic salts in water solution with precipitation
        - Automatic determination of reactions
        - Provides information as: Ionic Strength, pH, Electric Conductivity and the concentrations of each species as well their activity coefficient
        - A modular approach for the activity coefficient calculation allows the usage of new thermodynamic models
        - Just in time compilation capabilities with `numba`
        - Automatic differentiation with `sympy`
        - Code generation for exporting the residual function for a giving system to other environments: suitable for kinetic simulations
        - Automatic determination of the mean activity coefficient (often used in comparison with experiments)
        
        ## Installation
        
        The package can be installed with `pip install pyequion` or `pip install <folder>`
        
        ## Basic Usage
        
        ```python
            import pyequion
            sol = pyequion.solve_solution({'NaHCO3': 50, 'CaCl2': 10})
            pyequion.print_solution(sol)
            >> Solution Results:
            >>    pH = 7.86640
            >>    sc = 6602.68061 uS/cm
            >>    I = 73.74077 mmol/L
            >>    DIC = 50.00000 mmol/L
            >> Saturation Index:
            >>    Halite: -4.77905928064043
            >>    Calcite: 2.083610139715626
            >>    Aragonite: 1.9398402923233906
            >>    Vaterite: 1.5171786455013265
        ```
        
        ## Documentation
        
        https://pyequion.readthedocs.io/en/latest/
        
        ## Running Tests
        
        To run unit tests:
        
        ```
        pytest ./tests
        ```
        
        To create the test report:
        
        ```
        pytest --cov=pyequion ./tests/test_reactions_species_builder.py --cov-report=html
        ```
        
        ## Contributing
        
        The code is formatted with black following flack8 specifications. Run `black .` to format the code.
        
        ## Helpers
        
        - Code can be JIT compiled with `numba` calling the function: `pyequion.jit_compile_functions()`
        - When using JIT, running the code in `jupyter` becomes unstable, prefer regular python script.
        
        ## Contributors
        
        - Caio Curitiba Marcellos
        - Gerson Francisco da Silva Junior
        - Elvis do Amaral Soares
        - Fabio Ramos
        - Amaro G. Barreto Jr
        
        
        
        
        
        [1]: https://packaging.python.org/guides/tool-recommendations/
        
Keywords: scientific,chemical equilibrium
Platform: UNKNOWN
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Scientific/Engineering
Description-Content-Type: text/markdown
