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Fixes outcar parsing for VASP >6.1.0 #864

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Nov 11, 2022
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@ligerzero-ai ligerzero-ai commented Nov 10, 2022

Fixes vasp import due to error in VASP versions > 6.1.0 due to extra Fermi energy line at the end of band information.

Fixes pyiron/pyiron#833 #865

Includes vasp version scraper for future use in this kind of case, in case a more complicated fix is necessary in the future.

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I will update the test suite to include different VASP version OUTCARs and test for parsing, but due to the urgency of this request (and general delays despite the urgency) I would like to merge this ASAP and include the more comprehensive tests later.

@ligerzero-ai ligerzero-ai marked this pull request as ready for review November 10, 2022 16:37
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Pull Request Test Coverage Report for Build 3438625860

  • 5 of 6 (83.33%) changed or added relevant lines in 1 file are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage increased (+0.01%) to 68.672%

Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron_atomistics/vasp/outcar.py 5 6 83.33%
Totals Coverage Status
Change from base Build 3411395203: 0.01%
Covered Lines: 12113
Relevant Lines: 17639

💛 - Coveralls

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