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!
Quick start#
Use one of the following to install analphipy
pip install analphipy
or
conda install -c conda-forge analphipy
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
>>> n.sig(beta=1.0)
1.01560...
>>> n.eps(beta=1.0)
-1.0
>>> n.lam(beta=1.0)
1.44097...