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Add parameters for r²SCAN hybrids#141

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awvwgk merged 1 commit intodftd4:mainfrom
awvwgk:data
Jan 14, 2022
Merged

Add parameters for r²SCAN hybrids#141
awvwgk merged 1 commit intodftd4:mainfrom
awvwgk:data

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@awvwgk awvwgk commented Jan 14, 2022

also update r4/r2 expectation values (see awvwgk/simple-dftd3@5642677).

@awvwgk awvwgk added the parameters Damping parameters for D4 methods label Jan 14, 2022
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codecov bot commented Jan 14, 2022

Codecov Report

Merging #141 (1a1799a) into main (982bb90) will decrease coverage by 0.06%.
The diff coverage is 50.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #141      +/-   ##
==========================================
- Coverage   59.08%   59.02%   -0.07%     
==========================================
  Files          42       42              
  Lines        2977     3014      +37     
  Branches     1016     1019       +3     
==========================================
+ Hits         1759     1779      +20     
- Misses        640      654      +14     
- Partials      578      581       +3     
Impacted Files Coverage Δ
src/dftd4/data/r4r2.f90 37.50% <ø> (ø)
test/unit/test_param.f90 50.00% <ø> (ø)
src/dftd4/param.f90 38.22% <50.00%> (+0.24%) ⬆️
python/dftd4/parameters.py 72.72% <0.00%> (-5.66%) ⬇️
python/dftd4/interface.py 96.87% <0.00%> (-0.04%) ⬇️
python/dftd4/ase.py 76.00% <0.00%> (ø)
python/dftd4/qcschema.py 96.49% <0.00%> (ø)
python/dftd4/test_qcschema.py 93.05% <0.00%> (ø)
python/dftd4/test_interface.py 100.00% <0.00%> (ø)
python/dftd4/test_parameters.py 100.00% <0.00%> (ø)
... and 4 more

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@awvwgk awvwgk merged commit 8e99449 into dftd4:main Jan 14, 2022
@awvwgk awvwgk deleted the data branch January 14, 2022 12:17
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