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Sphinx log parser fix #1556

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Sphinx log parser fix #1556

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skatnagallu
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@skatnagallu skatnagallu commented Sep 6, 2024

Fixes the issues mentioned here. All the mentioned issues were causing problems with restarted jobs. In my case restarted jobs for band structure calculations.

@skatnagallu skatnagallu linked an issue Sep 6, 2024 that may be closed by this pull request
@skatnagallu skatnagallu self-assigned this Sep 6, 2024
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coveralls commented Sep 6, 2024

Pull Request Test Coverage Report for Build 10750632813

Details

  • 5 of 10 (50.0%) changed or added relevant lines in 2 files are covered.
  • 1 unchanged line in 1 file lost coverage.
  • Overall coverage decreased (-0.02%) to 70.917%

Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron_atomistics/sphinx/base.py 3 8 37.5%
Files with Coverage Reduction New Missed Lines %
pyiron_atomistics/sphinx/base.py 1 79.75%
Totals Coverage Status
Change from base Build 10736519166: -0.02%
Covered Lines: 10690
Relevant Lines: 15074

💛 - Coveralls

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@freyso freyso left a comment

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Looks fine to me. Minor comments to improve explanations of convergence issues.

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@skatnagallu
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@samwaseda can we merge this?

@@ -11,3 +11,4 @@ apidoc/
.ipynb_checkpoints/
test_times.dat
core.*
.vscode/settings.json
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Suggested change
.vscode/settings.json

Or does this have a particular reason?

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I use vscode and it usually pushes changes in my settings to git sometimes

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I think it is very helpful for all vscode users, just like including the .idea/ folder in the .gitignore is helpful for Pycharm users. So we could debate if this should be a separate pull request, but in general I think it is a helpful addition.

+ "3+NIONS*0.5 for non-magnetic systems"
)
else:
if self.input["EmptyStates"] < 0.5 * int(len(self.structure) + 3):
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Isn't this normal for semi conductors? @skatnagallu @freyso

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For semiconductors this doesnt matter right? You shouldn't set it for semiconductors. And then SPHInX defaults to 0.

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This PR does more than what the title says. Fix the problem in one PR first then we can talk about changing the default values.

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As suggested, I moved the changes to 3 PRs each dealing with different issues. Shall I close this PR and delete this branch?

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Sphinx job parsing issues
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