Plugin API: add a update_inputs to plugin's workchain_and_builder

[superstar54]

This PR enhances the plugin API by by introducing a new feature to the workchain_and_builder configuration: the update_inputs method.

This addition addresses limitations in the previous design, where the main workchain rigidly passed only the structure to the plugins' workchains. This approach had notable disadvantages:

• It mandated that all plugins' workchains accept an input named structure, leading to errors if this was not adhered to. This is the case in the newly developed plugin: aiidalab-qe-hp.
• It restricted data passed to plugins to be hardcoded, thereby limiting plugin developers' ability to tailor the inputs based on their specific requirements.

The introduction of the update_inputs method provides a dynamic mechanism for updating the inputs of plugins' workchains. It accepts two parameters: inputs and ctx. This method enables developers to customize how the inputs to a plugin's workchain are updated, leveraging the broader context of the Workchain. An immediate benefit of this improvement is observed in the bands and pdos plugins, which can now access current_number_of_bands from the context if available.

[codecov]

Codecov Report

Attention: Patch coverage is 25.00000% with 12 lines in your changes are missing coverage. Please review.

Project coverage is 75.56%. Comparing base (f63da7d) to head (add20cc).
Report is 54 commits behind head on main.

❗ Current head add20cc differs from pull request most recent head e57e619. Consider uploading reports for the commit e57e619 to get more accurate results

Files	Patch %	Lines
src/aiidalab_qe/plugins/bands/workchain.py	20.00%	4 Missing ⚠️
src/aiidalab_qe/plugins/pdos/workchain.py	20.00%	4 Missing ⚠️
src/aiidalab_qe/workflows/__init__.py	0.00%	2 Missing ⚠️
src/aiidalab_qe/plugins/xas/workchain.py	50.00%	1 Missing ⚠️
src/aiidalab_qe/plugins/xps/workchain.py	50.00%	1 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #656      +/-   ##
==========================================
- Coverage   80.73%   75.56%   -5.17%     
==========================================
  Files          49       60      +11     
  Lines        3415     4334     +919     
==========================================
+ Hits         2757     3275     +518     
- Misses        658     1059     +401     

Flag	Coverage Δ
python-3.10	75.56% <25.00%> (-5.17%)	⬇️
python-3.8	?
python-3.9	75.59% <25.00%> (-5.18%)	⬇️

Flags with carried forward coverage won't be shown. Click here to find out more.

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

[superstar54]

Hi @mikibonacci , this PR has a break change on the plugin's API. You need to update your plugins if this PR gets merged.

[PNOGillespie]

Nice work @superstar54. I've run one test for each basic type of plugin and everything looks fine to me.

I'm interested also to see how this gets built on, since at the moment it's just exposing some inputs, but at least the added functionality is good to have.

[superstar54]

@PNOGillespie Thanks for your review.