Change how electrode flow retrieves charge density data

[esoteric-ephemera]

Small change in the electrode insertion workflow to avoid needing large object storage: Currently there's a get_charge_density_job function which does not point its output to e.g. GridFS. That causes problems when trying to store a CHGCAR in normal mongo stores

I've moved the get_charge_density_job within get_inserted_structures so that the charge density is not stored when generating inserted structures (it still may be stored in the user's GridFS from the static calc)

Another solution would be just adding a data=[Chgcar] kwarg to the get_charge_density_job function, but I think it makes more sense to remove get_charge_density_job

[JaGeo]

@esoteric-ephemera does it make sense to add the data to tge datastore for other parts of the workflow? It will surely fail at some point

[esoteric-ephemera]

It should work in this setup because the charge density is only used in one part of the flow (get_inserted_structures). If the user wanted to retrieve their charge densities for analysis, the host structure static calculation should store them in the datastore as well (this static is required in the electrode flow)

Maybe @jmmshn has thoughts on this - don't want to break the flow logic

[janosh]

Suggested change

	get_charge_density: Callable,
	get_charge_density: Callable[[str | Path, VolumetricData]

[janosh]

Suggested change

	get_charge_density: A function to get the charge density from a task document.
	get_charge_density: A function to get the charge density from a run directory.

[jmmshn]

@esoteric-ephemera, copying the file over was kind of a fireworks-related hack.
When this was added, whenever there was a large object that was the input of the job. The UI that rendered the fireworks wf would try to render the entire thing which basically crashed it every time. So you might want to confirm that this is no longer the case.

[esoteric-ephemera]

Thanks for the suggestions @janosh, wasn't aware of the type hinting for Callable!

Thanks, @jmmshn. This is probably a safer approach then, since get_inserted_structures no longer takes VolumetricData as input, just the path to the previous calc and a function to parse it

[codecov]

Codecov Report

Attention: Patch coverage is 0% with 3 lines in your changes missing coverage. Please review.

Project coverage is 4.13%. Comparing base (4244da9) to head (59b7f26).

Files with missing lines	Patch %	Lines
src/atomate2/common/jobs/electrode.py	0.00%	3 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main   #1055       +/-   ##
==========================================
- Coverage   72.82%   4.13%   -68.69%     
==========================================
  Files         187     187               
  Lines       13637   13634        -3     
  Branches     1370    1370               
==========================================
- Hits         9931     564     -9367     
- Misses       3161   13039     +9878     
+ Partials      545      31      -514     

Files with missing lines	Coverage Δ
src/atomate2/common/jobs/electrode.py	0.00% <0.00%> (-84.54%)	⬇️

... and 166 files with indirect coverage changes