[Copilot]

PySCF dispersion corrections must track molecule changes during resets and scanner calls. No-argument resets currently clear the dispersion molecule, while Hessian resets are unimplemented.

• Reset handling: Preserve the molecule on no-argument energy resets; propagate Hessian resets through the mean-field base. Gradient resets use the existing base propagation.
• Regression coverage: Cover all three wrappers and compare energy/gradient scanners against fresh calculations after geometry changes.

• Fixes PySCF wrapper does not reset molecule when used as scanner #247

[codecov]

Codecov Report

❌ Patch coverage is 0% with 7 lines in your changes missing coverage. Please review.
✅ Project coverage is 63.34%. Comparing base (4db8e3e) to head (0d4f9de).
⚠️ Report is 2 commits behind head on main.

Files with missing lines	Patch %	Lines
python/dftd3/pyscf.py	0.00%	7 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #248      +/-   ##
==========================================
- Coverage   63.39%   63.34%   -0.06%     
==========================================
  Files          47       47              
  Lines        6844     6850       +6     
  Branches     2435     2435              
==========================================
  Hits         4339     4339              
- Misses       1191     1197       +6     
  Partials     1314     1314              

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