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https://github.com/bskinn/opan

Open Anharmonic
https://github.com/bskinn/opan

Last synced: 4 months ago
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Open Anharmonic

Host: GitHub
URL: https://github.com/bskinn/opan
Owner: bskinn
License: mit
Created: 2015-08-22T03:26:13.000Z (over 9 years ago)
Default Branch: master
Last Pushed: 2019-05-10T13:41:07.000Z (almost 6 years ago)
Last Synced: 2024-10-07T22:12:32.682Z (5 months ago)
Language: Python
Homepage:
Size: 769 KB
Stars: 5
Watchers: 4
Forks: 0
Open Issues: 59
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.txt
- License: LICENSE.txt

Awesome Lists containing this project

README

        # opan (Open Anharmonic)

Open Anharmonic is a Python 3 wrapper for computational chemistry

  software packages intended to enable VPT2 computation of anharmonic

  vibrational constants. Note that no VPT2 capabilities are 

  implemented as of yet.

Other types of calculations are under consideration.

An adjunct goal of the project is to expose an API providing

  convenient access to various results of standalone calculations, as well

  as tools to manipulate those results.

Any branches with a prefixed `v.` are volatile (under active

  development). The history there may be rewritten dramatically, 

  without warning.

Starting with v0.4, this project strives to follow [Semantic Versioning v2.0.0](http://semver.org/spec/v2.0.0.html)

  and [PEP 440](https://www.python.org/dev/peps/pep-0440), with PEP 440 taking priority.  Thus, 

  per PEP 440, some elements of

  SemVer v2.0.0 may not be reflected in the official version numbers of the project.

Documentation can be found at [Read the Docs](https://www.readthedocs.org): [![Documentation Status](https://readthedocs.org/projects/opan/badge/?version=latest)](http://opan.readthedocs.org/en/latest/?badge=latest)

[QuantifiedCode](https://www.quantifiedcode.com) project analysis of `dev` branch: [![Code Issues](https://www.quantifiedcode.com/api/v1/project/db4810dd64384181b085fdd03d951f9b/badge.svg)](https://www.quantifiedcode.com/app/project/db4810dd64384181b085fdd03d951f9b)