semvec/pypi-packages huggingface dataset:
opan 0.4rc1
Open Anharmonic -- A computational chemistry toolkit
License: The MIT License

.. README for PyPI display

opan (Open Anharmonic)
======================


Open Anharmonic is a Python wrapper for computational chemistry
software packages intended to enable VPT2 computation of anharmonic
vibrational constants. No VPT2 functionality is implemented as 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.

The project source can be found at GitHub:
`bskinn/opan <https://www.github.com/bskinn/opan>`__
(`v0.4rc1 CHANGELOG
<https://github.com/bskinn/opan/blob/v0.4rc1/CHANGELOG.txt>`__)

Documentation can be found at `readthedocs.org
<http://www.readthedocs.org>`__:

.. image:: https://readthedocs.org/projects/opan/badge/?version=latest
    :target: http://opan.readthedocs.io/en/latest/?badge=latest
    :alt: Documentation Status

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