Add lobster mp workflow

[JaGeo]

Summary

This is an attempt to create an MP-compatible LOBSTER workflow.

• Tests
• Documentation

[codecov]

Codecov Report

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

Comparison is base (c3f126b) 76.25% compared to head (c095bd9) 76.17%.

❗ Current head c095bd9 differs from pull request most recent head 3a83e49. Consider uploading reports for the commit 3a83e49 to get more accurate results

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #634      +/-   ##
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- Coverage   76.25%   76.17%   -0.09%     
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  Files          87       87              
  Lines        7151     7164      +13     
  Branches     1057     1061       +4     
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+ Hits         5453     5457       +4     
- Misses       1374     1384      +10     
+ Partials      324      323       -1     

Files	Coverage Δ
src/atomate2/lobster/schemas.py	91.59% <100.00%> (+0.44%)	⬆️
src/atomate2/vasp/flows/mp.py	88.33% <84.61%> (-1.03%)	⬇️

... and 2 files with indirect coverage changes

[JaGeo]

It would be good to test both runs with and without structure optimization. There could be differences.

[naik-aakash]

Sure will test these 😃

[JaGeo]

@utf , @naik-aakash has now finished this PR. It is a LOBSTER workflow that is compatible with our LOBSTER database. This might also be useful for future integration of data into the MP. We would be happy about another review.

[utf]

Thanks @JaGeo and @naik-aakash. All looks good to me.

One question I had that could maybe be clarified in the docs: what do you mean by MP compatible settings - I see you're changing the pseudo potential version to PBE_54?

[JaGeo]

Thanks @JaGeo and @naik-aakash. All looks good to me.

One question I had that could maybe be clarified in the docs: what do you mean by MP compatible settings - I see you're changing the pseudo potential version to PBE_54?

Yes, you are right. We should maybe clarify that it is compatible with our Lobster database that will go into MP at some point.

[utf]

Thanks!