Add optional 3rd static for PBE+U to MatPesStaticFlowMaker
#606
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MatPesGGAPlusMetaGGAStaticMaker if structure contains +U elements
janosh
added
enhancement
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #606 +/- ##
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- Coverage 76.00% 75.98% -0.02%
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Files 83 83
Lines 7027 7030 +3
Branches 1045 1046 +1
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+ Hits 5341 5342 +1
- Misses 1364 1365 +1
- Partials 322 323 +1
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…ement with +U corrections
janosh
changed the title
MatPesGGAPlusMetaGGAStaticMakerMatPesStaticFlowMaker
…-GGA static' - MatPES GGA plus meta-GGA static + MatPES static flow fix typos
if not incar.get("LDAU")
dev.py add exit code to raise SystemExit(1), just sys.exit() before
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The PBE+U static runs by default if the structure contains +U elements. Can be disabled by explicitly passing
MatPesStaticFlowMaker(static3=None).