Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add parameters for r²SCAN hybrids #141

Merged
merged 1 commit into from
Jan 14, 2022
Merged

Add parameters for r²SCAN hybrids #141

merged 1 commit into from
Jan 14, 2022

Conversation

awvwgk
Copy link
Member

@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
@codecov
Copy link

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

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 982bb90...1a1799a. Read the comment docs.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
parameters Damping parameters for D4 methods
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

1 participant