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Check the magnitude of negative density values #157

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merged 2 commits into from
Jan 12, 2024
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FarnazH
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@FarnazH FarnazH commented Jan 11, 2024

Following PR #136, the magnitude of negative density values is checked following our discussion in issue #117.

Checklist

  • Write a good description of what the PR does.
  • Add tests for each unit of code added (e.g. function, class)
  • Update documentation
  • Squash commits that can be grouped together
  • Rebase onto master

Type of Changes

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🐛 Bug fix

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Closes #117

@maximilianvz
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maximilianvz commented Jan 11, 2024

This looks good to me, @FarnazH. I think it can be merged.

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@PaulWAyers PaulWAyers left a comment

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My only vommrny is that in line 624 of density.py the comment should be "check for negative pos. kinetic energy density value" (no "density value" which was appropriate in the first instance but not this one. Otherwise looks great.

@FarnazH
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FarnazH commented Jan 12, 2024

@PaulWAyers, I wanted to keep the comment to one line, that's why I didn't use the whole property name of "negative pos. kinetic energy density", and just sufficed to use density (as it is a density after all).

@FarnazH FarnazH merged commit a71c361 into master Jan 12, 2024
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@FarnazH FarnazH deleted the resolve_issue_117 branch January 12, 2024 06:32
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[BUG] Negative Electron Density Values
3 participants