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reformat qcschema intf to match dftd3#357

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awvwgk merged 1 commit intodftd4:mainfrom
loriab:match_d3
Apr 3, 2026
Merged

reformat qcschema intf to match dftd3#357
awvwgk merged 1 commit intodftd4:mainfrom
loriab:match_d3

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@loriab loriab commented Apr 2, 2026

Reformat QCSchema interface to match dftd3/simple-dftd3#170

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codecov bot commented Apr 2, 2026

Codecov Report

❌ Patch coverage is 90.97744% with 12 lines in your changes missing coverage. Please review.
✅ Project coverage is 65.06%. Comparing base (6cb449a) to head (f3246be).
⚠️ Report is 65 commits behind head on main.

Files with missing lines Patch % Lines
python/dftd4/test_qcschema.py 91.02% 7 Missing ⚠️
python/dftd4/qcschema.py 90.90% 5 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##             main     #357       +/-   ##
===========================================
+ Coverage   41.13%   65.06%   +23.93%     
===========================================
  Files          33       20       -13     
  Lines        2966     1460     -1506     
  Branches     1347      214     -1133     
===========================================
- Hits         1220      950      -270     
+ Misses       1005      358      -647     
+ Partials      741      152      -589     

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@loriab loriab marked this pull request as ready for review April 3, 2026 03:20
@awvwgk awvwgk merged commit 97ed71e into dftd4:main Apr 3, 2026
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3 participants