Purpose

This file needs to have better documentation of its class Operations for public facing properties, and methods. In addition, its docstring needs to be elaborated.

Tasks

• Review class and method docstrings.
• Make sure docstrings are correct Google style using pydocstyle.
• Add file to CI pydocstyle checking.
• Make sure documentation builds without warn

Is your feature request related to a problem? Please describe.
In some docs, examples, code comments, etc. there are references made to Systems that are currently only OpenMM System objects. While the OpenFF System is still early in development, there will be a future in which both objects exist as desirable outputs of the toolkit. This

Hi all,

I have been wondering about this for a while and don't know how to do this yet.
What if I want to change the folder name or move the notebook to a different folder?
I looked into previous issues but could not find anything that directly answers this.

Any help is greatly appreciated. Thanks.

I tried this by copying a notebook folder into a different folder and tried running it,

Describe the behavior you would like added to mBuild
Due to some quirks about how entry_points organizes things, there are some import statements that a user may reasonably expect to work but throw an error (for more see #640). I wonder if it would be possible to gracefully handle these ImportErrors and print out a useful message (You did x, maybe you meant to do y....)

**Describe th

Is your feature request related to a problem? Please describe.
I've been playing around with the diffractometer a bit and everything works well. However, when I try to use it in a similar way I would the rdf and msd and call .compute() over multiple frames (and in this case view orientations) it looks like only the last iteration is stored and returned.

**Describe the solution you

This issue is a roadmap for Molly.jl development. Feel free to discuss things here or submit a PR. Bear in mind that significant refactoring will probably occur as the package develops.

Low hanging fruit

Want to get involved? These issues might be the place to start:

• Speedups to the code. Both on the level of individual functions and the overall algorithm. [Getting there]
• Look over