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GFN2: Self-consistent DFT-D4 #193

Merged
merged 10 commits into from
Jan 9, 2025
Merged

GFN2: Self-consistent DFT-D4 #193

merged 10 commits into from
Jan 9, 2025

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marvinfriede
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@marvinfriede marvinfriede mentioned this pull request Jan 3, 2025
5 tasks
src/dxtb/_src/components/interactions/list.py Dismissed Show dismissed Hide dismissed
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codecov bot commented Jan 8, 2025

Codecov Report

Attention: Patch coverage is 83.89831% with 38 lines in your changes missing coverage. Please review.

Project coverage is 84.04%. Comparing base (31b58a7) to head (7b7ef5b).
Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
...tb/_src/components/interactions/dispersion/d4sc.py 78.57% 16 Missing and 5 partials ⚠️
src/dxtb/_src/integral/driver/base.py 87.93% 6 Missing and 1 partial ⚠️
src/dxtb/_src/calculators/types/base.py 64.28% 2 Missing and 3 partials ⚠️
src/dxtb/_src/calculators/types/energy.py 60.00% 1 Missing and 1 partial ⚠️
...xtb/_src/components/interactions/solvation/alpb.py 75.00% 1 Missing and 1 partial ⚠️
src/dxtb/_src/cli/driver.py 0.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #193      +/-   ##
==========================================
+ Coverage   83.20%   84.04%   +0.84%     
==========================================
  Files         196      200       +4     
  Lines        9786     9846      +60     
  Branches     1110     1125      +15     
==========================================
+ Hits         8142     8275     +133     
+ Misses       1292     1216      -76     
- Partials      352      355       +3     

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@marvinfriede marvinfriede merged commit 92a7e77 into main Jan 9, 2025
73 checks passed
@marvinfriede marvinfriede deleted the gfn2-d4sc branch January 9, 2025 08:40
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