documentation of workflow capabilities

[ltalirz]

The lead of the documentation says

Compute a variety of material properties with the popular open source DFT code with automatic data provenance provided by AiiDA. Geometry optimizations, ground-state electronic structure, band structures, phonons, and much more.

I think this is exactly what a new user wants to read, but what is missing here is a link to https://aiida-quantumespresso.readthedocs.io/en/latest/howto/workflows/index.html .
The linked page then needs a minimalistic explanation on what workflow to use to do what (geo opt, electronic structure, band structure, phonons, ...).
I think a lot could be achieved here with 1-2 sentences per workflow + the autodocumentation functionality that shows the process inputs.

P.S. This is a bit off-topic, but are there or have there ever been plans for a heat capacity workflow?

[mbercx]

Hi @ltalirz! The documentation is still severely lacking indeed, but we already have several PRs open with updates (#640; built on #946, and then #934; but this one will still need some restructuring after a first review from @sphuber).

Very happy to get feedback on these, and then continue working improving the docs! We should also do the same for the various aiida-quantumespresso children out there (ph, hp, epw, some still heavily indevelopment and all private for now, but I'm pushing to change that). There is a lot more you can do in the aiida-quantumespresso ecosystem that currently is simply not findable.

P.S. This is a bit off-topic, but are there or have there ever been plans for a heat capacity workflow?

Hmm, not as far as I'm aware, and I think I'm in the loop of quite a few developments out there. Maybe open an issue for it, with a rough description of the work chain outline? Thanks!

[ltalirz]

Very happy to get feedback on these

Cheers, done!