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

Better check for exceptional floating point values #128

Merged
merged 1 commit into from
Sep 28, 2021

Conversation

awvwgk
Copy link
Member

@awvwgk awvwgk commented Sep 28, 2021

  • also trap positive infinity when determining CN weights

Closes #127

- also trap positive infinity when determining CN weights
@awvwgk awvwgk added the bug Something isn't working label Sep 28, 2021
@codecov
Copy link

codecov bot commented Sep 28, 2021

Codecov Report

Merging #128 (cb09e48) into main (e027695) will increase coverage by 0.04%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #128      +/-   ##
==========================================
+ Coverage   59.16%   59.20%   +0.04%     
==========================================
  Files          40       40              
  Lines        2946     2949       +3     
  Branches      995      995              
==========================================
+ Hits         1743     1746       +3     
  Misses        642      642              
  Partials      561      561              
Impacted Files Coverage Δ
src/dftd4/model.f90 79.52% <100.00%> (+0.49%) ⬆️

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 e027695...cb09e48. Read the comment docs.

@awvwgk awvwgk merged commit be0a98b into dftd4:main Sep 28, 2021
@awvwgk awvwgk deleted the exceptional branch September 28, 2021 07:25
@manishkothakonda
Copy link

Hi, I want to check back if there is any update on the problem discovered: I am still getting NaN in the OSZICAR compiled with the updated lines of code.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

Successfully merging this pull request may close these issues.

Getting NaN for Force and Energy values in OSZICAR
2 participants