[bug fix] SC Matrix Checking Logic

[jmmshn]

Summary

Make the check for the shape of the reference supercell matrix more explicit.

Under the old code, it is possible to have two supercells of the exact same shape.

The exact example is given below

ipdb> print(uc_structure.lattice)
5.090004 -0.000001 -0.000007
2.545003 -4.408073 -0.000007
2.545009 -1.469362 -4.595759

# sc_mats are different (old code will compare these and raise an error)
ipdb> print(sc_mat_ref)
[[2, 0, 0], [2, -3, 0], [1, 1, -3]]
ipdb> print(sc_mat_prv)
[[-2  2  0]
 [-2 -1  0]
 [-1 -1  3]]

# actual structures are the same (new code will continue excution)
ipdb> print(sc_ref.lattice.abc, sc_ref.lattice.angles)
(10.180005983446268, 13.466886920683072, 13.787261249420052) (90.0001838526074, 89.99999983000444, 79.10660876819587)
ipdb> print(sc_prv.lattice.abc, sc_prv.lattice.angles)
(10.180005983446268, 13.466886920683072, 13.787261249420052) (90.0001838526074, 89.99999983000444, 79.10660876819587)

[codecov]

Codecov Report

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

Comparison is base (23b3c4b) 76.32% compared to head (317167b) 76.17%.
Report is 2 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #704      +/-   ##
==========================================
- Coverage   76.32%   76.17%   -0.16%     
==========================================
  Files          87       87              
  Lines        7164     7164              
  Branches     1057     1057              
==========================================
- Hits         5468     5457      -11     
- Misses       1373     1385      +12     
+ Partials      323      322       -1     

Files	Coverage Δ
src/atomate2/common/jobs/defect.py	81.67% <0.00%> (ø)

... and 1 file with indirect coverage changes

[utf]

Thanks!