analphipy 0.4.2.dev15

Utilities to perform stat mech analysis of pair potentials

analphipy

Utilities to perform metric analysis on fluid pair potentials. The main features of analphipy as follows:

Overview

analphipy is a python package to calculate metrics for classical models for pair potentials. It provides a simple and extendable api for pair potentials creation. Several routines to calculate metrics are included in the package.

Features

• Pre-defined spherically symmetric potentials
• Simple interface to extended to user defined pair potentials
• Routines to calculate Noro-Frenkel effective parameters.
• Routines to calculate Jensen-Shannon divergence

Status

This package is actively used by the author. Please feel free to create a pull request for wanted features and suggestions!

Example usage

# Create a Lennard-Jones potential
>>> import analphipy
>>> p = analphipy.potential.LennardJones(sig=1.0, eps=1.0)

# Get a Noro-Frenekl analysis object
>>> n = p.to_nf()

# Get effective parameters at inverse temperature beta
>>> print(n.sig(beta=1.0))
1.01560...

>>> print(n.eps(beta=1.0))
-1.0

>>> print(n.lam(beta=1.0))
1.44097...

Installation

Use one of the following to install analphipy

pip install analphipy

or

conda install -c conda-forge analphipy

Documentation

See the documentation for a look at analphipy in action.

What's new?

See changelog.

License

This is free software. See LICENSE.

Contact

The author can be reached at [e-mail].

Credits

This package was created using Cookiecutter with the usnistgov/cookiecutter-nist-python template.