mapsci 0.0.2

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MAPSCI

MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions

WARNING! This package is not ready for distribution.

What is this?

MAPSCI is an importable package that can be used to estimate cross-interaction parameters for the Mie potential using multipole moments. This is useful for the SAFT-𝛾-Mie equation of state, as well as Molecular Dynamics and Monte Carlo simulation methods.

How do I use it?

Once installed, you can:

• Import the package and use it in a python script. Note that the parameters are temperature dependent.
• This package can be used as a plug-in for our equation of state package, DESPASITO. You won't need to worry about temperature dependence in this case, it'll be taken care of internally. Check out our documentation for more information.

Installation

Install using pip with pip install mapsci

Alternatively, download the master branch from our github page as a zip file, or clone it with git via git clone https://github.com/jaclark5/mapsci in your working directory. Install MAPSCI locally from the working directory with python setup.py install --user.

Copyright

Copyright (c) 2020, Jennifer A Clark

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.3.