Add raw_weights field to XCTask for pre-partition quadrature weights#189
Open
tvogels wants to merge 1 commit intowavefunction91:skalafrom
Open
Add raw_weights field to XCTask for pre-partition quadrature weights#189tvogels wants to merge 1 commit intowavefunction91:skalafrom
tvogels wants to merge 1 commit intowavefunction91:skalafrom
Conversation
Adds a raw_weights vector to XCTask that preserves the original quadrature weights before molecular partition scaling. With this change, neural network functionals can make use of atomic grids for internal integration. The merge and merge_with helpers are updated to propagate raw_weights when present. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Adds a
raw_weightsvector toXCTaskthat preserves the original quadrature weights before molecular partition scaling. With this change, neural network functionals can make use of atomic grids for internal integration.The
mergeandmerge_withhelpers are updated to propagateraw_weightswhen present.