Nexus: updates for QMCPACK batched input generation#4867
Merged
Conversation
prckent
approved these changes
Dec 8, 2023
Contributor
|
Test this please |
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
3 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Proposed changes
This PR adds or revises Nexus support for batched driver input generation. There are three main additions: 1) add support for consolidated estimator input under
<estimators/>, 2) forbid use ofsamplesand enable passing ofwalkers_per_rankandtotal_walkersin optimization, and 3) enable switching batched determinant updates on/off (slaterdeterminant.batchattribute).These updates are required for correct functioning of batched driver Nexus examples presented at the upcoming QMCPACK User's Workshop.
All Nexus tests pass locally.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
Laptop
Checklist