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

Spherical and Cartesian basis #8

Merged
merged 2 commits into from
May 3, 2022
Merged

Conversation

gustavojra
Copy link
Member

Basis Function object now is abstract. Two concrete types are added:

  • SphericalShell
  • CartesianShell

By default, SphericalShell is always created. Functions are adapted for this new struct, it breaks everything old.

…concrete structs: SphericalShell and CartesianShell. Functions were adapted to this change. By default, spherical functions are created.
@codecov
Copy link

codecov bot commented May 3, 2022

Codecov Report

Merging #8 (2b7076b) into main (a6bd9d1) will decrease coverage by 1.11%.
The diff coverage is 60.86%.

@@            Coverage Diff             @@
##             main       #8      +/-   ##
==========================================
- Coverage   81.73%   80.62%   -1.12%     
==========================================
  Files          14       14              
  Lines        1144     1161      +17     
==========================================
+ Hits          935      936       +1     
- Misses        209      225      +16     
Impacted Files Coverage Δ
src/BasisSet.jl 80.32% <46.42%> (-9.77%) ⬇️
src/GaussianBasis.jl 75.00% <66.66%> (-25.00%) ⬇️
src/BasisParser.jl 90.80% <81.81%> (-1.97%) ⬇️
src/Integrals/OneElectron.jl 98.41% <100.00%> (ø)
src/Integrals/TwoElectronThreeCenter.jl 100.00% <100.00%> (ø)

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 a6bd9d1...2b7076b. Read the comment docs.

@gustavojra gustavojra merged commit e769ff4 into FermiQC:main May 3, 2022
@gustavojra
Copy link
Member Author

@JuliaRegistrator register()

@JuliaRegistrator
Copy link

Comments on pull requests will not trigger Registrator, as it is disabled. Please try commenting on a commit or issue.

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

Successfully merging this pull request may close these issues.

2 participants