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Add wB97X-D4 parameters#276

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marvinfriede merged 5 commits intodftd4:mainfrom
marvinfriede:note-wb97x
Jan 27, 2025
Merged

Add wB97X-D4 parameters#276
marvinfriede merged 5 commits intodftd4:mainfrom
marvinfriede:note-wb97x

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@marvinfriede marvinfriede commented Jan 27, 2025

  • rename wb97x to wb97x-2008
  • add Goerigk's D4 parameters for wB97X-D4 (as wb97x, consistent with B97M and wB97M)

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codecov bot commented Jan 27, 2025

Codecov Report

Attention: Patch coverage is 40.00000% with 3 lines in your changes missing coverage. Please review.

Project coverage is 57.07%. Comparing base (6cb449a) to head (c40ae5f).
Report is 10 commits behind head on main.

Files with missing lines Patch % Lines
src/dftd4/param.f90 40.00% 1 Missing and 2 partials ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##             main     #276       +/-   ##
===========================================
+ Coverage   41.13%   57.07%   +15.93%     
===========================================
  Files          33       51       +18     
  Lines        2966     4328     +1362     
  Branches     1347     1572      +225     
===========================================
+ Hits         1220     2470     +1250     
+ Misses       1005      857      -148     
- Partials      741     1001      +260     

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@marvinfriede marvinfriede merged commit f831aeb into dftd4:main Jan 27, 2025
@marvinfriede marvinfriede deleted the note-wb97x branch January 27, 2025 12:29
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