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Add OutcarCollectError and catch it in Vasp.collect #1394

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merged 3 commits into from
May 24, 2024
Merged

Add OutcarCollectError and catch it in Vasp.collect #1394

merged 3 commits into from
May 24, 2024

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pmrv
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@pmrv pmrv commented Apr 19, 2024

If an OUTCAR is present but does not contain NIONS the collect method breaks the Outcar objects raises an unexpected ValueError.

This changes the error to a more specific one and correctly catches the error during collect.

If an OUTCAR is present but does not contain NIONS the collect method breaks the
Outcar objects raises an unexpected ValueError.

This changes the error to a more specific one and correctly catches the error during collect.
@pmrv pmrv added the bug Something isn't working label Apr 19, 2024
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coveralls commented Apr 19, 2024

Pull Request Test Coverage Report for Build 9225178252

Warning: This coverage report may be inaccurate.

This pull request's base commit is no longer the HEAD commit of its target branch. This means it includes changes from outside the original pull request, including, potentially, unrelated coverage changes.

Details

  • 7 of 8 (87.5%) changed or added relevant lines in 2 files are covered.
  • 3320 unchanged lines in 63 files lost coverage.
  • Overall coverage decreased (-22.2%) to 71.043%

Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron_atomistics/vasp/base.py 4 5 80.0%
Files with Coverage Reduction New Missed Lines %
pyiron_atomistics/sphinx/potential.py 1 66.67%
pyiron_atomistics/atomistics/structure/analyse.py 1 97.67%
pyiron_atomistics/atomistics/generic/object_type.py 1 58.62%
pyiron_atomistics/init.py 1 93.33%
pyiron_atomistics/atomistics/job/interactivewrapper.py 1 72.73%
pyiron_atomistics/atomistics/structure/phonopy.py 1 85.71%
pyiron_atomistics/sphinx/util.py 2 90.38%
pyiron_atomistics/vasp/parser/report.py 2 52.0%
pyiron_atomistics/lammps/units.py 2 97.18%
pyiron_atomistics/atomistics/structure/atom.py 2 96.3%
Totals Coverage Status
Change from base Build 8737261842: -22.2%
Covered Lines: 10638
Relevant Lines: 14974

💛 - Coveralls

@jan-janssen jan-janssen added the format_black reformat the code using the black standard label Apr 19, 2024
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Looks good to me, still having a short test for this error would be great.

@jan-janssen jan-janssen marked this pull request as draft April 30, 2024 13:33
@pmrv pmrv requested a review from jan-janssen May 24, 2024 14:01
@pmrv pmrv marked this pull request as ready for review May 24, 2024 14:01
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Looks good to me

@pmrv pmrv merged commit edb47c2 into main May 24, 2024
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@pmrv pmrv deleted the vaspcollect branch May 24, 2024 16:00
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4 participants