| Name | analphipy JSON |
| Version |
0.3.0
JSON |
| download |
| home_page | |
| Summary | Utilities to perform stat mech analysis of pair potentials |
| upload_time | 2023-08-04 17:56:34 |
| maintainer | |
| docs_url | None |
| author | |
| requires_python | >=3.8 |
| license | NIST-PD |
| keywords |
analphipy
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
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[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.
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The main features\nof `analphipy` as follows:\n\n## Overview\n\n`analphipy` is a python package to calculate metrics for classical models for\npair potentials. It provides a simple and extendable api for pair potentials\ncreation. Several routines to calculate metrics are included in the package.\n\n## Features\n\n- Pre-defined spherically symmetric potentials\n- Simple interface to extended to user defined pair potentials\n- Routines to calculate [Noro-Frenkel] effective parameters.\n- Routines to calculate [Jensen-Shannon] divergence\n\n## Status\n\nThis package is actively used by the author. 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See [LICENSE][license-link].\n\n## Contact\n\nThe author can be reached at <wpk@nist.gov>.\n\n## Credits\n\nThis package was created with [Cookiecutter] and the\n[wpk-nist-gov/cookiecutter-pypackage] Project template forked from\n[audreyr/cookiecutter-pypackage].\n\n[audreyr/cookiecutter-pypackage]:\n https://github.com/audreyr/cookiecutter-pypackage\n[cookiecutter]: https://github.com/audreyr/cookiecutter\n[wpk-nist-gov/cookiecutter-pypackage]:\n https://github.com/wpk-nist-gov/cookiecutter-pypackage\n\n## TODO\n\n- [ ] remove `# type: ignore` from potentials.py, base_potentials.py\n- [ ] add back `check_untyped_defs` to pyproject.toml mypy config\n- [ ] remove use of `custom_inherit`\n\n<!-- markdownlint-disable MD024 -->\n\n# Changelog\n\nChangelog for `analphipy`\n\n## Unreleased\n\nSee the fragment files in [changelog.d](https://github.com/usnistgov/analphipy)\n\n<!-- scriv-insert-here -->\n\n## v0.3.0 \u2014 2023-08-04\n\n### Added\n\n- Package now available on conda-forge\n\n### Changed\n\n- Added better support for mypy/pyright type checking.\n\n## v0.2.0 \u2014 2023-05-04\n\n### Removed\n\n- Removed `cached_decorator` module.\n- Removed `docfiller` module.\n\n### Added\n\n- Now use [module-utilities](https://pypi.org/project/module-utilities/) to\n handle caching and docfilling.\n\n## v0.1.0 \u2014 2023-04-24\n\n### Changed\n\n- Update package layout\n- New linters via pre-commit\n- Development env now handled by tox\n\n## v0.0.6 - 2023-03-22\n\nFull set of changes:\n[`v0.0.5...v0.0.6`](https://github.com/usnistgov/analphipy/compare/v0.0.5...v0.0.6)\n\n## v0.0.5 - 2023-03-22\n\nFull set of changes:\n[`v0.0.4...v0.0.5`](https://github.com/usnistgov/analphipy/compare/v0.0.4...v0.0.5)\n\n## v0.0.4 - 2022-09-27\n\nFull set of changes:\n[`v0.0.3...v0.0.4`](https://github.com/usnistgov/analphipy/compare/v0.0.3...v0.0.4)\n\n## v0.0.3 - 2022-09-26\n\nFull set of changes:\n[`v0.0.2...v0.0.3`](https://github.com/usnistgov/analphipy/compare/v0.0.2...v0.0.3)\n\n## v0.0.2 - 2022-09-26\n\nFull set of changes:\n[`v0.0.1...v0.0.2`](https://github.com/usnistgov/analphipy/compare/v0.0.1...v0.0.2)\n\n## v0.0.1 - 2022-09-26\n\nThis software was developed by employees of the National Institute of Standards\nand Technology (NIST), an agency of the Federal Government. 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