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Allow reading molecular charge as float#99

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awvwgk merged 1 commit intogrimme-lab:mainfrom
awvwgk:qcschema-float
Sep 3, 2025
Merged

Allow reading molecular charge as float#99
awvwgk merged 1 commit intogrimme-lab:mainfrom
awvwgk:qcschema-float

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@awvwgk awvwgk commented Sep 3, 2025

Closes #98

@awvwgk awvwgk added the bug Something isn't working label Sep 3, 2025
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codecov bot commented Sep 3, 2025

Codecov Report

❌ Patch coverage is 60.00000% with 2 lines in your changes missing coverage. Please review.
✅ Project coverage is 72.46%. Comparing base (f159ff0) to head (328df77).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
src/mctc/io/read/qcschema.F90 50.00% 0 Missing and 2 partials ⚠️
Additional details and impacted files
@@           Coverage Diff           @@
##             main      #99   +/-   ##
=======================================
  Coverage   72.46%   72.46%           
=======================================
  Files          86       86           
  Lines       12943    12944    +1     
  Branches     3783     3783           
=======================================
+ Hits         9379     9380    +1     
  Misses        776      776           
  Partials     2788     2788           

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@awvwgk awvwgk merged commit 451c69d into grimme-lab:main Sep 3, 2025
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Cannot read molecular_charge value in QCSchema as float

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