Where Am I? 
This is the reference documentation for the Psience package,
written starting in 2018 by the McCoy group at the University of Washington.
The package is split into a two major subsections, focused on two methodologies for solving the time-independent vibrational Schrödinger equation.
The first is the DVR subpackage which supports constructing discrete variable representations. This provides exact results but is suitable only
for low-dimensional problems (up to 4 in general).
The second is the VPT2 package which provides functionality for running vibrational-perturbation theory. It is most optimized for second-order vibrational
perturbation theory but supports arbitrary order perturbation theory.
There are also core helper packages, most notably Molecools, that support these methodologies. A large swath of functionality is provided and we’d like your help knowing where to focus our documentation efforts
You can read more about the functionality provided in the API reference. The reference is automatically generated by the Peeves testing/documentation helper package.
Getting Started
The easiest way to get the package is through pip
python -m pip install mccoygroup-psience
We’ve put some examples in a JupyterLab notebook (root/binder/index.ipynb) that you can launch with Binder or run locally, too.
It is probably best to start by adapting the examples on each reference page for your use cases and then build from there.
Let us know what you want to use Psience for so we can get started helping you get started!
API Reference
Examples
Molecular Visualization
Analytic Model DVRs
Automatic DVRs on potential scans
VSCF
Fourth-Order VPT
Analytic Model VPT
Help Us Out!
The easiest way to help us out is to give feedback.
Each page should support examples, but unfortunately most do not, simply because writing that kind of thing by hand is time consuming.
If you see a page without examples and you want some, let us know!
To do that, just open and issue on GitHub.
You can use the Feedback button at the bottom of each page to do so.
If you want to be a bit more proactive, feel free to provide examples and docstrings yourself!
There are links at the bottom of each page to edit the examples, templates, and docstrings for that page.
Just create a new one if needed or edit the old one, commit your changes, and Peeves will rebuild the site
which what you’ve added.
It is a huge, huge help, so please take advantage of the opportunity if you’re looking for ways to get involved.