Repository navigation
Conversation
puzhichen
changed the title
puzhichen
force-pushed
the
fix/gdf-gradient-oom-for-gamma
branch
from
October 9, 2026 08:20
9ef57fa to
a64b5ab
Compare
puzhichen
changed the title
puzhichen
marked this pull request as ready for review
October 10, 2026 00:18
sunqm
reviewed
Oct 10, 2026
puzhichen
marked this pull request as draft
October 13, 2026 08:48
puzhichen
marked this pull request as ready for review
October 14, 2026 06:14
sunqm
reviewed
Oct 15, 2026
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Fix GPU OOM in PBC gradient calculations at the Gamma point, allowing larger systems to run. For kuhf gradients, the real density matrix at the Gamma point is detected and the exchange term is evaluated one spin at a time through the RHF path, cutting peak GPU memory to about 1/4 of the original. For rhf gradients, the auxiliary-basis batching size are now adapted to the available GPU memory.