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Add CF22D zero damping parameters#140

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awvwgk merged 1 commit intodftd3:mainfrom
awvwgk:cf22d
Apr 10, 2025
Merged

Add CF22D zero damping parameters#140
awvwgk merged 1 commit intodftd3:mainfrom
awvwgk:cf22d

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@awvwgk awvwgk commented Apr 10, 2025

Closes #138

@awvwgk awvwgk added the parameters Damping parameters for functionals label Apr 10, 2025
@awvwgk awvwgk requested a review from Copilot April 10, 2025 08:11
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Copilot reviewed 1 out of 4 changed files in this pull request and generated no comments.

Files not reviewed (3)
  • src/dftd3/citation.f90: Language not supported
  • src/dftd3/param.f90: Language not supported
  • test/unit/test_param.f90: Language not supported
Comments suppressed due to low confidence (1)

assets/parameters.toml:616

  • [nitpick] The parameter key 'rs6' may be inconsistent with keys used in other damping configurations (e.g., 's6'). Please verify that 'rs6' is the intended key naming.
d3.zero = {rs6=1.53, doi="10.1038/s43588-022-00371-5"}

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codecov bot commented Apr 10, 2025

Codecov Report

Attention: Patch coverage is 50.00000% with 2 lines in your changes missing coverage. Please review.

Project coverage is 66.53%. Comparing base (5f45fe8) to head (1f7d4d2).
Report is 9 commits behind head on main.

Files with missing lines Patch % Lines
src/dftd3/citation.f90 0.00% 1 Missing ⚠️
src/dftd3/param.f90 66.66% 0 Missing and 1 partial ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #140      +/-   ##
==========================================
- Coverage   67.07%   66.53%   -0.55%     
==========================================
  Files          34       33       -1     
  Lines        4687     4686       -1     
  Branches     1647     1663      +16     
==========================================
- Hits         3144     3118      -26     
- Misses        632      637       +5     
- Partials      911      931      +20     

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@awvwgk awvwgk merged commit 0649c1f into dftd3:main Apr 10, 2025
23 of 25 checks passed
@awvwgk awvwgk deleted the cf22d branch April 10, 2025 08:18
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Add CF22D coefficients

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