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a tiny error in eletronegativity of Zr in element_data.txt #181

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merged 1 commit into from
Oct 19, 2023

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hspark1212
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Pull Request Template

Description

I found a tiny error in eletronegativity of Zr in element_data.txt.
Although the electro-negativity of Zr is 1.33, it was written as 0.33 in the element_data.txt

Fixes # (issue)

Type of change

Please delete options that are not relevant.

  • Bug fix (non-breaking change which fixes an issue)

How Has This Been Tested?

no test required.

Test Configuration:

  • Python version: 3.9
  • Operating System: Planck (Centos)

Reviewers

@aronwalsh @AntObi I found a tiny error in element_data.txt. Please confirm it before I merge.

Checklist:

  • My code follows the style guidelines of this project
  • I have performed a self-review of my own code
  • I have commented my code, particularly in hard-to-understand areas
  • I have made corresponding changes to the documentation
  • My changes generate no new warnings
  • I have added tests that prove my fix is effective or that my feature works
  • New and existing unit tests pass locally with my changes
  • Any dependent changes have been merged and published in downstream modules
  • I have checked my code and corrected any misspellings

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codecov bot commented Oct 19, 2023

Codecov Report

Merging #181 (7c8f0a0) into master (eba933a) will not change coverage.
The diff coverage is n/a.

@@           Coverage Diff           @@
##           master     #181   +/-   ##
=======================================
  Coverage   72.71%   72.71%           
=======================================
  Files          24       24           
  Lines        1913     1913           
=======================================
  Hits         1391     1391           
  Misses        522      522           

@AntObi
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AntObi commented Oct 19, 2023

Happy for it to be merged!

@aronwalsh I wonder about any potential incorrect results of the electronegativity test in work based on SMACT that this could have caused 🤔

@aronwalsh
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It was a nice catch by @hspark1212! We will check, but I don't think it will have a large effect (a much weaker filter than the charge balance)

@aronwalsh aronwalsh merged commit 6ae0c2e into master Oct 19, 2023
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3 participants