Metadata-Version: 2.1
Name: analphipy
Version: 0.3.0
Summary: Utilities to perform stat mech analysis of pair potentials
Author-email: "William P. Krekelberg" <wpk@nist.gov>
License: NIST-PD
Project-URL: homepage, https://github.com/usnistgov/analphipy
Project-URL: documentation, https://pages.nist.gov/analphipy/
Keywords: analphipy
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: License :: Public Domain
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: attrs
Requires-Dist: typing-extensions
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: docstring-inheritance
Requires-Dist: module-utilities (>=0.6)
Provides-Extra: dev
Requires-Dist: analphipy[test] ; extra == 'dev'
Requires-Dist: analphipy[typing-extras] ; extra == 'dev'
Requires-Dist: analphipy[dev-extras] ; extra == 'dev'
Provides-Extra: dev-complete
Requires-Dist: analphipy[dev] ; extra == 'dev-complete'
Requires-Dist: analphipy[tools] ; extra == 'dev-complete'
Requires-Dist: analphipy[nox] ; extra == 'dev-complete'
Provides-Extra: dev-extras
Requires-Dist: setuptools-scm ; extra == 'dev-extras'
Requires-Dist: pytest-accept ; extra == 'dev-extras'
Requires-Dist: ipython ; extra == 'dev-extras'
Requires-Dist: ipykernel ; extra == 'dev-extras'
Requires-Dist: matplotlib ; extra == 'dev-extras'
Requires-Dist: pandas ; extra == 'dev-extras'
Provides-Extra: dist-conda
Requires-Dist: anaconda-client ; extra == 'dist-conda'
Requires-Dist: grayskull ; extra == 'dist-conda'
Requires-Dist: conda-build ; extra == 'dist-conda'
Requires-Dist: conda-verify ; extra == 'dist-conda'
Requires-Dist: boa ; extra == 'dist-conda'
Provides-Extra: dist-pypi
Requires-Dist: twine ; extra == 'dist-pypi'
Requires-Dist: build ; extra == 'dist-pypi'
Provides-Extra: docs
Requires-Dist: ipython ; extra == 'docs'
Requires-Dist: pyenchant ; extra == 'docs'
Requires-Dist: ghp-import ; extra == 'docs'
Requires-Dist: sphinx ; extra == 'docs'
Requires-Dist: sphinx-copybutton ; extra == 'docs'
Requires-Dist: sphinxcontrib-spelling ; extra == 'docs'
Requires-Dist: sphinx-autobuild ; extra == 'docs'
Requires-Dist: myst-nb ; extra == 'docs'
Requires-Dist: sphinx-book-theme ; extra == 'docs'
Requires-Dist: autodocsumm ; extra == 'docs'
Requires-Dist: matplotlib ; extra == 'docs'
Requires-Dist: pandas ; extra == 'docs'
Provides-Extra: nox
Requires-Dist: nox ; extra == 'nox'
Requires-Dist: noxopt ; extra == 'nox'
Requires-Dist: ruamel.yaml ; extra == 'nox'
Provides-Extra: test
Requires-Dist: pytest ; extra == 'test'
Requires-Dist: pytest-xdist ; extra == 'test'
Requires-Dist: pytest-cov ; extra == 'test'
Requires-Dist: pytest-sugar ; extra == 'test'
Requires-Dist: pandas ; extra == 'test'
Provides-Extra: tools
Requires-Dist: pre-commit ; extra == 'tools'
Requires-Dist: cruft ; extra == 'tools'
Requires-Dist: scriv ; extra == 'tools'
Provides-Extra: typing
Requires-Dist: analphipy[typing-extras] ; extra == 'typing'
Requires-Dist: analphipy[test] ; extra == 'typing'
Provides-Extra: typing-extras
Requires-Dist: mypy (>=1.4.1) ; extra == 'typing-extras'
Requires-Dist: pandas-stubs ; extra == 'typing-extras'
Requires-Dist: pytype ; (python_version < "3.11") and extra == 'typing-extras'

<!-- markdownlint-disable MD041 -->

[![Repo][repo-badge]][repo-link] [![Docs][docs-badge]][docs-link]
[![PyPI license][license-badge]][license-link]
[![PyPI version][pypi-badge]][pypi-link]
[![Conda (channel only)][conda-badge]][conda-link]
[![Code style: black][black-badge]][black-link]

<!-- For more badges, see
  https://shields.io/category/other
  https://naereen.github.io/badges/
  [pypi-badge]: https://badge.fury.io/py/analphipy
-->

[black-badge]: https://img.shields.io/badge/code%20style-black-000000.svg
[black-link]: https://github.com/psf/black
[pypi-badge]: https://img.shields.io/pypi/v/analphipy
[pypi-link]: https://pypi.org/project/analphipy
[docs-badge]: https://img.shields.io/badge/docs-sphinx-informational
[docs-link]: https://pages.nist.gov/analphipy/
[repo-badge]: https://img.shields.io/badge/--181717?logo=github&logoColor=ffffff
[repo-link]: https://github.com/usnistgov/analphipy
[conda-badge]: https://img.shields.io/conda/v/conda-forge/analphipy
[conda-link]: https://anaconda.org/conda-forge/analphipy
[license-badge]: https://img.shields.io/pypi/l/cmomy?color=informational
[license-link]: https://github.com/usnistgov/analphipy/blob/main/LICENSE

<!-- other links -->

[jensen-shannon]:
  https://en.wikipedia.org/wiki/Jensen%E2%80%93Shannon_divergence
[noro-frenkel]:
  https://en.wikipedia.org/wiki/Noro%E2%80%93Frenkel_law_of_corresponding_states

# `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`

```bash
pip install analphipy
```

or

```bash
conda install -c conda-forge analphipy
```

## Example usage

```pycon
# 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...

```

<!-- end-docs -->

## Documentation

See the [documentation][docs-link] for a look at `analphipy` in action.

## License

This is free software. See [LICENSE][license-link].

## Contact

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

## Credits

This package was created with [Cookiecutter] and the
[wpk-nist-gov/cookiecutter-pypackage] Project template forked from
[audreyr/cookiecutter-pypackage].

[audreyr/cookiecutter-pypackage]:
  https://github.com/audreyr/cookiecutter-pypackage
[cookiecutter]: https://github.com/audreyr/cookiecutter
[wpk-nist-gov/cookiecutter-pypackage]:
  https://github.com/wpk-nist-gov/cookiecutter-pypackage

## TODO

- [ ] remove `# type: ignore` from potentials.py, base_potentials.py
- [ ] add back `check_untyped_defs` to pyproject.toml mypy config
- [ ] remove use of `custom_inherit`

<!-- markdownlint-disable MD024 -->

# Changelog

Changelog for `analphipy`

## Unreleased

See the fragment files in [changelog.d](https://github.com/usnistgov/analphipy)

<!-- scriv-insert-here -->

## 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](https://pypi.org/project/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`](https://github.com/usnistgov/analphipy/compare/v0.0.5...v0.0.6)

## v0.0.5 - 2023-03-22

Full set of changes:
[`v0.0.4...v0.0.5`](https://github.com/usnistgov/analphipy/compare/v0.0.4...v0.0.5)

## v0.0.4 - 2022-09-27

Full set of changes:
[`v0.0.3...v0.0.4`](https://github.com/usnistgov/analphipy/compare/v0.0.3...v0.0.4)

## v0.0.3 - 2022-09-26

Full set of changes:
[`v0.0.2...v0.0.3`](https://github.com/usnistgov/analphipy/compare/v0.0.2...v0.0.3)

## v0.0.2 - 2022-09-26

Full set of changes:
[`v0.0.1...v0.0.2`](https://github.com/usnistgov/analphipy/compare/v0.0.1...v0.0.2)

## v0.0.1 - 2022-09-26

This software was developed by employees of the National Institute of Standards
and Technology (NIST), an agency of the Federal Government. Pursuant to title 17
United States Code Section 105, works of NIST employees are not subject to
copyright protection in the United States and are considered to be in the public
domain. Permission to freely use, copy, modify, and distribute this software and
its documentation without fee is hereby granted, provided that this notice and
disclaimer of warranty appears in all copies.

THE SOFTWARE IS PROVIDED 'AS IS' WITHOUT ANY WARRANTY OF ANY KIND, EITHER
EXPRESSED, IMPLIED, OR STATUTORY, INCLUDING, BUT NOT LIMITED TO, ANY WARRANTY
THAT THE SOFTWARE WILL CONFORM TO SPECIFICATIONS, ANY IMPLIED WARRANTIES OF
MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, AND FREEDOM FROM
INFRINGEMENT, AND ANY WARRANTY THAT THE DOCUMENTATION WILL CONFORM TO THE
SOFTWARE, OR ANY WARRANTY THAT THE SOFTWARE WILL BE ERROR FREE. IN NO EVENT
SHALL NIST BE LIABLE FOR ANY DAMAGES, INCLUDING, BUT NOT LIMITED TO, DIRECT,
INDIRECT, SPECIAL OR CONSEQUENTIAL DAMAGES, ARISING OUT OF, RESULTING FROM, OR
IN ANY WAY CONNECTED WITH THIS SOFTWARE, WHETHER OR NOT BASED UPON WARRANTY,
CONTRACT, TORT, OR OTHERWISE, WHETHER OR NOT INJURY WAS SUSTAINED BY PERSONS OR
PROPERTY OR OTHERWISE, AND WHETHER OR NOT LOSS WAS SUSTAINED FROM, OR AROSE OUT
OF THE RESULTS OF, OR USE OF, THE SOFTWARE OR SERVICES PROVIDED HEREUNDER.

Distributions of NIST software should also include copyright and licensing
statements of any third-party software that are legally bundled with the code in
compliance with the conditions of those licenses.
