Adding compute manager documentation, with examples

MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.

https://molssi.github.io/QCFractal/

BSD 3-Clause "New" or "Revised" License

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Adding compute manager documentation, with examples #745

Closed dotsdl closed 10 months ago

dotsdl commented 10 months ago

Description

This PR adds documentation for setting up and running compute managers, both in LocalExecutor mode and when interfacing with an HPC cluster scheduler.

Changelog description

added compute manager setup documentation

Status

[x] Code base linted
[x] Ready to go

dotsdl commented 10 months ago

@bennybp this is ready for review! Please let me know if I missed anything critical in here!

@peastman here is the doc draft for how to deploy compute managers for HPC: https://github.com/MolSSI/QCFractal/blob/next-docs-compute/docs/source/admin_guide/managers/index.rst#id1

I can't claim that this document doesn't have sharp edges; feedback welcome!

dotsdl commented 10 months ago

@peastman once this gets merged, the built doc with directives properly rendered will show up here: https://molssi.github.io/QCFractal/admin_guide/managers/index.html

bennybp commented 10 months ago

Thanks! This is a good start.

You can do PRs into main now. I have a few doc updates though which will go into next, then I will do a PR from there with those changes + this PR.

peastman commented 10 months ago

Thanks! I'll try it out today.

dotsdl commented 10 months ago

Awesome, thank you @bennybp! I'll make future PRs against main by default!