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MatPESStaticSet restore GGA tag removal if xc_functional.upper() == "R2SCAN" - #3288

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janosh merged 9 commits into
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fix-MatPESStaticSet
Sep 1, 2023
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janosh merged 9 commits into
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fix-MatPESStaticSet

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@janosh janosh commented Aug 31, 2023

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13883af use str.split for INHERITED_INCAR_PARAMS
9d6ee83 add MatPESStaticSet init type hints
a89090a move ValueError Unrecognized {xc_functional=} to top
aeebf00 refactor MatPESStaticSet def incar(self) -> Incar:
bfd9476 leave user-defined ALGO if set, always apply LADU if xc_functional.upper().endswith("+U") and restore removing GGA tag if xc_functional.upper() == "R2SCAN"
5b7ab3f fix test_functionals

@janosh janosh added io Input/output functionality fix Bug fix PRs vasp Vienna Ab initio Simulation Package labels Aug 31, 2023
Signed-off-by: Janosh Riebesell <janosh.riebesell@gmail.com>
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janosh enabled auto-merge (squash) August 31, 2023 15:55
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janosh disabled auto-merge August 31, 2023 16:10
Signed-off-by: Janosh Riebesell <janosh.riebesell@gmail.com>
revert setdefault r2SCAN algo
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janosh force-pushed the fix-MatPESStaticSet branch from 7d48252 to c4a5f54 Compare September 1, 2023 12:04
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janosh merged commit bc9039a into master Sep 1, 2023
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janosh deleted the fix-MatPESStaticSet branch September 1, 2023 12:04
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