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Better check for exceptional floating point values#128

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awvwgk merged 1 commit intodftd4:mainfrom
awvwgk:exceptional
Sep 28, 2021
Merged

Better check for exceptional floating point values#128
awvwgk merged 1 commit intodftd4:mainfrom
awvwgk:exceptional

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@awvwgk
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@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
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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%) ⬆️

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

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Getting NaN for Force and Energy values in OSZICAR

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