Utilities to perform metric analysis on fluid pair potentials. The main features
of analphipy as follows:
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.
- 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
This package is actively used by the author. Please feel free to create a pull request for wanted features and suggestions!
Use one of the following to install analphipy
pip install analphipy
or
conda install -c conda-forge analphipy
# 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...
See the documentation for a look at analphipy in action.
This is free software. See LICENSE.
The author can be reached at [email protected].
This package was created using Cookiecutter with the usnistgov/cookiecutter-nist-python template.