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
>>> print(n.sig(beta=1.0))
1.01560...

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

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

Documentation

See the documentation for a look at analphipy in action.

License

This is free software. See LICENSE.

Contact

The author can be reached at wpk@nist.gov.

Credits

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

Changelog

Changelog for analphipy

Unreleased

See the fragment files in changelog.d

v0.3.0 — 2023-08-04

Added

• Package now available on conda-forge

Changed

• Added better support for mypy/pyright type checking.

v0.2.0 — 2023-05-04

Removed

• Removed cached_decorator module.
• Removed docfiller module.

Added

• Now use module-utilities to handle caching and docfilling.

v0.1.0 — 2023-04-24

Changed

• Update package layout
• New linters via pre-commit
• Development env now handled by tox

v0.0.6 - 2023-03-22

Full set of changes: v0.0.5...v0.0.6

v0.0.5 - 2023-03-22

Full set of changes: v0.0.4...v0.0.5

v0.0.4 - 2022-09-27

Full set of changes: v0.0.3...v0.0.4

v0.0.3 - 2022-09-26

Full set of changes: v0.0.2...v0.0.3

v0.0.2 - 2022-09-26

Full set of changes: v0.0.1...v0.0.2

v0.0.1 - 2022-09-26

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