[WIP] add draft for gruneisen workflow

[naik-aakash]

Summary

This PR aims to add a Gruneisen workflow using phonopy API

Todo

• Add job to compute Gruneisen parameter to the flow
• Add tests
• Add a VASP-compatible flow as well (currently only forcefield flow is added)

[naik-aakash]

Hi @JaGeo, @joabustamante and @kaueltzen, just tagging you all here for updates.

[codecov]

Codecov Report

Attention: Patch coverage is 0% with 51 lines in your changes missing coverage. Please review.

Project coverage is 76.05%. Comparing base (29a5731) to head (fca6b5d).
Report is 30 commits behind head on main.

❗ Current head fca6b5d differs from pull request most recent head fdb7c00

Please upload reports for the commit fdb7c00 to get more accurate results.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #752      +/-   ##
==========================================
+ Coverage   74.94%   76.05%   +1.10%     
==========================================
  Files         136      116      -20     
  Lines       10513     8557    -1956     
  Branches     1643     1283     -360     
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- Hits         7879     6508    -1371     
+ Misses       2143     1663     -480     
+ Partials      491      386     -105     

Files	Coverage Δ
src/atomate2/common/jobs/gruneisen.py	0.00% <0.00%> (ø)
src/atomate2/forcefields/flows/gruneisen.py	0.00% <0.00%> (ø)

... and 41 files with indirect coverage changes

[JaGeo]

Thanks!

Can we add that we might need to adapt the current optimization in the force fields, as we don't change the cell shape currently and that we need symmetry and potentially checks that the optimization has converged (especially for force fields?)

[tpurcell90]

If you also want to make this more of a common workflow I can add aims support

[JaGeo]

@tpurcell90
Surely. It will take some time though. The current Implementation is the result of a first tiny hackathon that we had to introduce jobflow concepts more widely in the group

[tpurcell90]

Ya no rush on that, just ping me when you want me to take a look at it