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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Fix NBLOCK parsing in Vasp>=6 #1516

Closed pmrv closed 1 month ago

pmrv commented 1 month ago

Vasp 5 only prints NBLOCK once and together with KBLOCK, a fact that was assumed when parsing that line. Newer versions of VASP also print INCAR at the beginning, which causes a spurious match and then makes the parsing regex fail. Now we just use the regex itself to match the line to parse, which eliminates the spurious match.

Fixes #1515

coveralls commented 1 month ago

Pull Request Test Coverage Report for Build 10177028392

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


Totals Coverage Status
Change from base Build 10161748620: -0.004%
Covered Lines: 10699
Relevant Lines: 15089

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