Docs: Overview of gufe #200
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| Strategies | ||
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| Strategies have yet to be implemented, but the GUFE design leaves a place | ||
| for an object that, at the scale of an alchemical network, can dynamically | ||
| decide where to focus more simulation effort based on the results that have | ||
| been received so far. This will be useful for adaptive approaches to | ||
| sampling a network. |
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I'd maybe leave this out if it doesn't exist? Or maybe have a separate page of planned future scope?
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I struggled with the same. We need to document this concept somewhere, because it informs other architectural decisions. I thought that putting a very brief paragraph here was the least-bad option, but I'd be open to other options. But I like this page being a 1-page overview of the whole architecture, as a place for people to start.
| core chemistry and alchemistry of a free energy pipeline, including | ||
| molecules, chemical systems, and alchemical transformations. This provides a | ||
| shared language that different tools use. | ||
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Is it worth having a brief section on Components here?
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I think the next page in the guide is going to be a discussion of the Components approach (we already have a placeholder for it). My goal for this page is to be an extended table of contents for the rest of the "guide" section; details will come later.
The idea here is to give the very-big-picture view of what gufe involves. As docs for each of the headers in this get filled out, these headers should link to that.
Audience here is incoming devs, to help orient them to the project.