pyiron / pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
https://pyiron-atomistics.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Add OutcarCollectError and catch it in Vasp.collect #1394

Closed pmrv closed 2 months ago

pmrv commented 3 months ago

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.

coveralls commented 3 months ago

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


Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron_atomistics/vasp/base.py 4 5 80.0%
<!-- Total: 7 8 87.5% -->
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%
<!-- Total: 3320 -->
Totals Coverage Status
Change from base Build 8737261842: -22.2%
Covered Lines: 10638
Relevant Lines: 14974

💛 - Coveralls