Update doc: adding metadata to flow

[naik-aakash]

Addition

When doing a large number of calculations, it would be helpful to be able to add metadata to filter results from the database. Currently I did not find this information available in the atomate2 docs. (Maybe I am mistaken )

Thus I have added the solution provided here.

I think it would be nice to have this information readily available in the main atomate2 documentation itself.

[naik-aakash]

Hi @janosh , I made this small addition to the documentation which I think should be useful for new users. So kindly review it and if you feel it's fine then this PR could be merged.

[codecov]

Codecov Report

Attention: 2 lines in your changes are missing coverage. Please review.

Comparison is base (af667d8) 76.21% compared to head (89f610d) 76.10%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #638      +/-   ##
==========================================
- Coverage   76.21%   76.10%   -0.11%     
==========================================
  Files          86       87       +1     
  Lines        7109     7132      +23     
  Branches     1053     1055       +2     
==========================================
+ Hits         5418     5428      +10     
- Misses       1368     1381      +13     
  Partials      323      323              

Files	Coverage Δ
src/atomate2/cp2k/powerups.py	88.88% <100.00%> (+2.22%)	⬆️
src/atomate2/vasp/powerups.py	93.54% <100.00%> (+1.54%)	⬆️
src/atomate2/common/powerups.py	81.81% <81.81%> (ø)

... and 1 file with indirect coverage changes

[naik-aakash]

Hi @utf and @janosh , I have added powerup as suggested. Can you please review it and would be happy to address any changes if desired.

I have also added a powerup update_vasp_custodian_handlers to disable or use custom custodian handlers for vasp jobs. Could help in addressing the documentation for #639.

If this is okay, can also add an example for usage of this powerup as well.

[utf]

Thanks @naik-aakash, a couple of comments.

[utf]

I would move these to the src/atomate2/vasp/powerups.py directory and set the default class filter to be BaseVaspMaker.

[naik-aakash]

Hi @utf , thinking a bit more about the location of this module, maybe is it not better to keep it more general?

Like it could also be used for adding metadata/modify custodian handlers ,other types of calculations for example Lobster runs, or cp2k, abinit etc in future?

Just wanted to know your 2nd opinion

[utf]

We could have a general implementation but then we should include a specific implementation for vasp/cp2k as well. I would also suggest that atomate2/common/powerups.py is a better place for the common implementation to live.

Then in atomate2/vasp/powerups.py you would do:

from atomate2.common.powerups import add_metadata_to_flow as base_add_metadata_to_flow

def add_metadata_to_flow(...)
    return base_add_metadata_to_flow(..., class_filter=BaseVaspMaker)

Obviously, you'll need to replace the ... and add the docstrings.

[naik-aakash]

Hi @utf , I think am done with the changes suggested. Let me know anything else needs to be done to merge this PR.

Have also added small tests for these powerups

[utf]

This looks awesome. Thank you so much!

[naik-aakash]

This looks awesome. Thank you so much!

You are most welcome 😃