Metadata-Version: 2.1
Name: Pytzer
Version: 0.5.0
Summary: Pitzer model for chemical activities in aqueous solutions
Home-page: https://github.com/mvdh7/pytzer
Author: Matthew P. Humphreys and Abigail J. Schiller
Author-email: m.p.humphreys@icloud.com
License: UNKNOWN
Description: # Pytzer
        
        ![Tests](https://github.com/mvdh7/pytzer/workflows/Tests/badge.svg)
        [![Coverage](https://github.com/mvdh7/pytzer/blob/jax/.misc/coverage.svg)](https://github.com/mvdh7/pytzer/blob/jax/.misc/coverage.txt)
        [![pypi badge](https://img.shields.io/pypi/v/pytzer.svg?style=popout)](https://pypi.org/project/pytzer/)
        [![Docs](https://readthedocs.org/projects/pytzer/badge/?version=jax&style=flat)](https://pytzer.readthedocs.io/en/jax/)
        [![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)
        [![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
        
        Pytzer is a Python implementation of the Pitzer model for chemical activities in aqueous solutions [[P91](https://pytzer.readthedocs.io/en/jax/refs/#p)] plus solvers to determine the equilibrium state of the system.
        
        - [Pytzer](#pytzer)
          - [Installation](#installation)
            - [For general use](#for-general-use)
            - [For development](#for-development)
          - [Documentation](#documentation)
          - [Citation](#citation)
        
        ## Installation
        
        Due to its dependency on [JAX](https://github.com/google/jax), Pytzer can only be installed on Unix systems, although it does work on Windows via [WSL](https://docs.microsoft.com/en-us/windows/wsl/).
        
        ### For general use
        
        Install with pip:
        
            pip install pytzer
        
        Note that you should also install the dependencies (especially NumPy) using pip, not conda, for best performance.  This happens automatically with the above command if the dependencies are not already installed.
        
        Once installed, you will need to set the environment variable `JAX_ENABLE_X64=True`.  For example, using conda:
        
            conda env config vars set JAX_ENABLE_X64=True
        
        ### For development
        
        Use the [environment.yml](https://github.com/mvdh7/pytzer/blob/jax/environment.yml) file to create a new environment with Conda:
        
            conda env create -f environment.yml
        
        Then, fork and/or clone this repo to somewhere that your Python can see it.
        
        ## Documentation
        
        A work in progress at [pytzer.readthedocs.io/en/jax/](https://pytzer.readthedocs.io/en/jax/).
        
        ## Citation
        
        Pytzer is maintained by [Dr Matthew P. Humphreys](https://humphreys.science) at the [NIOZ Royal Netherlands Institute for Sea Research](https://www.nioz.nl/en) (Texel, the Netherlands).
        
        For now, the appropriate citation is:
        
        > Humphreys, Matthew P. and Schiller, Abigail J. (2021). Pytzer: the Pitzer model for chemical activities and equilibria in aqueous solutions in Python (beta).  *Zenodo.*  [doi:10.5281/zenodo.2637914](https://doi.org/10.5281/zenodo.2637914).
        
        Please report which version of Pytzer you are using.  You can find this in Python with:
        
        ```python
        import pytzer as pz
        pz.hello()
        ```
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Classifier: Natural Language :: English
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Description-Content-Type: text/markdown
