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Update base.py #346

Merged
merged 2 commits into from
Sep 24, 2021
Merged

Update base.py #346

merged 2 commits into from
Sep 24, 2021

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JNmpi
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@JNmpi JNmpi commented Sep 6, 2021

Lammps may not keep the original order of the atom IDs (see e.g. https://matsci.org/t/atom-id-is-changing/31701). I experienced this when running reverse scaling where multple runs are appended. The following patch orders the atom IDs and thus guarantees that the order remains unchanged.

Lammps may not keep the original order of the atom IDs (see e.g. https://matsci.org/t/atom-id-is-changing/31701). I experienced this when running reverse scaling where multple runs are appended. The following patch orders the atom IDs and thus guarantees that the order remains unchanged.
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coveralls commented Sep 6, 2021

Pull Request Test Coverage Report for Build 1268435526

  • 0 of 0 changed or added relevant lines in 0 files are covered.
  • 203 unchanged lines in 5 files lost coverage.
  • Overall coverage decreased (-0.1%) to 68.164%

Files with Coverage Reduction New Missed Lines %
pyiron_atomistics/atomistics/structure/strain.py 1 97.09%
pyiron_atomistics/atomistics/job/structurecontainer.py 17 74.39%
pyiron_atomistics/atomistics/structure/factory.py 20 76.8%
pyiron_atomistics/atomistics/master/murnaghan.py 32 72.15%
pyiron_atomistics/lammps/interactive.py 133 35.54%
Totals Coverage Status
Change from base Build 1206162647: -0.1%
Covered Lines: 11121
Relevant Lines: 16315

💛 - Coveralls

pyiron_atomistics/lammps/base.py Outdated Show resolved Hide resolved
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stale bot commented Sep 21, 2021

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs. Thank you for your contributions.

@stale stale bot added the stale label Sep 21, 2021
Co-authored-by: Marvin Poul <poul@mpie.de>
@stale stale bot removed the stale label Sep 24, 2021
@jan-janssen jan-janssen merged commit 9d25fa2 into master Sep 24, 2021
@delete-merged-branch delete-merged-branch bot deleted the JNmpi-patch-1 branch September 24, 2021 04:42
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4 participants