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Add optional 3rd static for PBE+U to MatPesStaticFlowMaker #606

Merged
merged 12 commits into from
Dec 4, 2023
Merged

Add optional 3rd static for PBE+U to MatPesStaticFlowMaker #606

merged 12 commits into from
Dec 4, 2023

Commits on Nov 11, 2023

  1. add optional 3rd static for PBE+U in 

    MatPesGGAPlusMetaGGAStaticMaker if structure contains +U elements
    @janosh
    janosh committed Nov 11, 2023
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  2. auto-format CHANGELOG.md

    @janosh
    janosh committed Nov 11, 2023
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  3. breaking: rename MatPesGGAPlusMetaGGAStaticMaker to MatPesStaticFlowM… 

    …aker
    @janosh
    janosh committed Nov 11, 2023
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Commits on Nov 12, 2023

  1. VaspInputGenerator list PBE_64+LDA_64 as valid values for user_potcar… 

    …_functional
    @janosh
    janosh committed Nov 12, 2023
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  2. fix MatPesStaticFlowMaker logic for checking if structure contains el… 

    …ement

with +U corrections
    @janosh
    janosh committed Nov 12, 2023
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  3. use PARENT key in MatPESStaticSet.yaml to load correct POTCAR set

    @janosh
    janosh committed Nov 12, 2023
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  4. fix check for +U elements failing frm comparing strings with class El… 

    …ement
    @janosh
    janosh committed Nov 12, 2023
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Commits on Dec 3, 2023

  1. Merge branch 'main' into matpes-flow-pbe+u-3rd-static

    @janosh
    janosh committed Dec 3, 2023
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  2. fix AssertionError: assert 'MatPES static flow' == 'MatPES GGA p...ta… 

    …-GGA static'

  - MatPES GGA plus meta-GGA static
  + MatPES static flow

fix typos
    @janosh
    janosh committed Dec 3, 2023
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  3. mv tests/test_data/vasp/(matpes_pbe_r2scan_flow->matpes_static_flow)

    @janosh
    janosh committed Dec 3, 2023
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  4. fix accidental not removal _remove_unused_incar_params 

    if not incar.get("LDAU")

dev.py add exit code to raise SystemExit(1), just sys.exit() before
    @janosh
    janosh committed Dec 3, 2023
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Commits on Dec 4, 2023

  1. fix MatPesStaticFlowMaker(static3=None)

    @janosh
    janosh committed Dec 4, 2023
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