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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patches in default LORBIT writing #1424

Closed ligerzero-ai closed 2 months ago

ligerzero-ai commented 2 months ago

LORBIT is not set by default when specifying spin-polarised calculations... This prevents writing of magnetisations to OUTCAR causing confusion;

i.e. https://github.com/pyiron/pyiron_atomistics/issues/1060 https://github.com/pyiron/pyiron_atomistics/issues/1423

coveralls commented 2 months ago

Pull Request Test Coverage Report for Build 9181442884

Details


Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron_atomistics/vasp/base.py 4 12 33.33%
<!-- Total: 4 12 33.33% -->
Totals Coverage Status
Change from base Build 9158065008: -0.03%
Covered Lines: 10631
Relevant Lines: 14968

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