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materialsproject / atomate2

atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
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Better Quick Start Guide #405

Open Andrew-S-Rosen opened 1 year ago

Andrew-S-Rosen commented 1 year ago

I think we should strive to have a better quick start guide in the docs. Not using VASP. Something that can be run on the local machine and get you up and running in as quickly as possible just as a proof-of-concept.

JaGeo commented 1 year ago

I agree that an example with the forcefields would be cool. However, an optimization only might not yet be a workflow.

Andrew-S-Rosen commented 1 year ago

Many people will want to run a single job, so a one-step workflow is okay for a quick start! Want to make it a workflow? Do an optimization with M3GNet and take the output into CHGNet to see how much they differ. Now you have a workflow!

Andrew-S-Rosen commented 1 year ago

Or use your upcoming phonon workflow ;)

JaGeo commented 1 year ago

This should probably motivate us to be faster with the phonon workflow or others to provide other workflows including the forcefields. ;)

mjwen commented 1 year ago

Related to lowing the entry barrier: I think it should also be helpful to use an on-disk DB like MontyDB in maggma in the Installation section of the doc. Figuring out how to set up MongoDB, e.g., on Atlas is nontrivial for many.

Of course, we can move the MongoDB stuff to another tutorial named Production Environment and such.