MatPESStaticSet restore GGA tag removal if xc_functional.upper() == "R2SCAN" #3288
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…per().endswith("+U") and restore removing GGA tag if xc_functional.upper() == "R2SCAN"
janosh
added
io
Signed-off-by: Janosh Riebesell <janosh.riebesell@gmail.com>
Signed-off-by: Janosh Riebesell <janosh.riebesell@gmail.com>
revert setdefault r2SCAN algo
janosh
force-pushed
the
fix-MatPESStaticSet
branch
from
7d48252 to
c4a5f54
Compare
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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