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Fix cp2k inp #270

Merged
merged 7 commits into from
Dec 17, 2024
Merged

Fix cp2k inp #270

merged 7 commits into from
Dec 17, 2024

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ndaelman-hu
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@ndaelman-hu ndaelman-hu commented Dec 16, 2024

Fix a loophole in the logic where CP2K tries to access an empty list of (restarted) input files.

Prompted by user Max Graml. Here's a screenshot of the failing logs:
Screenshot from 2024-12-16 18-04-25

@ndaelman-hu ndaelman-hu added the bug Something isn't working. It also represents a quick fix in response to a bug. label Dec 16, 2024
@ndaelman-hu ndaelman-hu requested a review from ladinesa December 16, 2024 17:03
@ndaelman-hu ndaelman-hu self-assigned this Dec 16, 2024
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Pull Request Test Coverage Report for Build 12358226647

Details

  • 4 of 7 (57.14%) changed or added relevant lines in 2 files are covered.
  • 2 unchanged lines in 1 file lost coverage.
  • Overall coverage decreased (-0.002%) to 93.065%

Changes Missing Coverage Covered Lines Changed/Added Lines %
electronicparsers/cp2k/parser.py 3 6 50.0%
Files with Coverage Reduction New Missed Lines %
electronicparsers/cp2k/parser.py 2 80.77%
Totals Coverage Status
Change from base Build 12295475826: -0.002%
Covered Lines: 35816
Relevant Lines: 38485

💛 - Coveralls

@ndaelman-hu ndaelman-hu merged commit 563e5c1 into develop Dec 17, 2024
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@ndaelman-hu ndaelman-hu deleted the fix_cp2k_inp branch December 17, 2024 19:03
@ndaelman-hu
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@ladinesa could we see to roll this out for Max/

@ladinesa
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ladinesa commented Dec 19, 2024

@ladinesa could we see to roll this out for Max/

i can create a release, but I am sure it will trigger some compatibility issues again in nomad... but I think it is perfect time to have issues since it is the holidays. are you sure you have all fixes in now in develop?

@ndaelman-hu
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but I think it is perfect time to have issues since it is the holidays.

Let's wait for the new year then. I'll inform Max.

are you sure you have all fixes in now in develop?

The other failed calculations had the same error.

@ladinesa
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please advise when I should make a release.

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3 participants