Update to Defects WF

[jmmshn]

Selective dynamics and perturbation for Defects WF

• Allow selective dynamics (clamp atoms away from defect center)
• Allow perturbation of unclamped atoms

[JaGeo]

You might have seen my comment: it would also be great to add more infos on the workflows to the documentation. 😃

#396 (comment)

[codecov]

Codecov Report

Merging #430 (fcb4c91) into main (402b5c0) will decrease coverage by 0.06%.
The diff coverage is 88.88%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #430      +/-   ##
==========================================
- Coverage   65.63%   65.57%   -0.06%     
==========================================
  Files          78       78              
  Lines        7437     7462      +25     
  Branches      961      964       +3     
==========================================
+ Hits         4881     4893      +12     
- Misses       2255     2267      +12     
- Partials      301      302       +1     

Files Changed	Coverage Δ
src/atomate2/vasp/flows/defect.py	77.46% <ø> (ø)
src/atomate2/common/flows/defect.py	81.33% <66.66%> (-0.76%)	⬇️
src/atomate2/common/jobs/defect.py	85.71% <100.00%> (+2.22%)	⬆️

... and 1 file with indirect coverage changes

[utf]

Thanks @jmmshn