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# System prepended metadata

title: 2025-09-09 Simplify real-world workflows

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# 2025-09-09 Simplify real-world workflows

https://github.com/aiidateam/team-compass/issues/23

[toc]

## Common issues for all 3 workflows

### Computer/Code setup

* [[# 6925] Add `verdi computer/code search` to query registries](https://github.com/aiidateam/aiida-core/pull/6925)
* [mm] Improve wording for `verdi computer setup`
* Default for options during `verdi computer setup`
    * Still prompt for it, but show default in square brackets, star, etc., with direct enter default is selected
    * Set `async_ssh` as default, due to automatic configuration?
* [x] [[1037] `Feature`: Add automatic setup of QE binaries](https://github.com/aiidateam/aiida-quantumespresso/issues/1037) -> Timo PR draft
* [ ] ??? Feature to `dump` computers & codes, and then re-import them later on -> Timo makes issue -> Maybe easier to "duplicate" | `verdi profile grab-resources <other-profile>`

### Builder interaction

* [[25] Usability: Improve interactions with `Builder` instances](https://github.com/aiidateam/team-compass/issues/25)
* custom_scheduler_commands, mpirun_extra_params, prepend_text
* Auto-complete works up to `parameters` -> Check again
* Schemas for builder?
* `PwCalculation.get_builder()` -> Doesn't show anything, basically
* Print full data?
* `PwCalculation.get_builder_from_protocol()` -> Shows more, but only populated parts

How to obtain a sort of schema (basically a dictionary with all (nested) namespaces):
```python
from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
b = PwBaseWorkChain.get_builder()
b._port_namespace.get_description() # you can see that we have the nested as in the workchain->...->calcjob.
```

### Docs
* [📚 Discussion regarding documentation.](https://github.com/aiidateam/aiida-quantumespresso/issues/1107)
    * Who takes care?
    * Review PRs by MBx?
        * [[# 1074] 📚 Add basic `PwBaseWorkChain` documentation](https://github.com/aiidateam/aiida-quantumespresso/pull/1074) (rendered [here](https://aiida-quantumespresso--1074.org.readthedocs.build/en/1074/howto/workflows/pw/base.html))
        * [[# 934] 📚 Docs: Add first version of `PwRelaxWorkChain` how to](https://github.com/aiidateam/aiida-quantumespresso/pull/934) (rendered [here](https://aiida-quantumespresso--934.org.readthedocs.build/en/934/howto/workflows/pw/relax.html))
        * `run` vs `submit`
    * First, quick way how to run something. Then, longer way / advanced section for (what do you need to do to run real stuff: remote computer, submit...). One central place for this.
* Quick overview for setting up Computer / Code early on in the documentation. Three schemas, for a Computer setup, config, and code setup. Highlight YAML way as default over interactive?
* [mb] User should not use `PwCalculation` directly, no `builder` protocols available, at least in get started. Then, How-To, shows to set it up a calculation from a CalcJob
* Example: https://atomistic-cookbook.org/ (recipe of the day)
    * Blog posts?
    * Everything under one domain:
    * Know-how goes hand-to-hand, better to have it written also real-world stories
* aiida-qe coding week on docs?

### Other
- [ ] ??? aiida-pseudo simplify how to use custom pseudos, with custom cutoffs
- [ ] (let's not do that for now) download missing pseudos on-the-fly
- Things that can be achieved via QE, but could be simplified
    - [ ] Get pseudo family from UpfData (attribute/extras of UpfData?)
    - [ ] Get the group a node belongs to from the node

## Relaxation


## Wannier


## Phonon

- [x] Where to set `queue_name`?
- [ ] Setup `metadata` on WC -> All `CalcJob`s inherit from this.
- [ ] `options` on top-level already can be specified and is set through to all `CalcJob`s

***

- [ ] mcp done by Ali here: https://github.com/khsrali/aiida-mcp
- `aiida-pseudo install -a`

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Blog posts until then?