Refactoring of basis set optimization code#2068
Merged
juerghutter merged 6 commits intomasterfrom Apr 13, 2022
Merged
Conversation
remove dependence on qs_env/ADMM
Remove dependence on AUX_FIT basis
Member
|
Maybe this is related? The input |
mtaillefumier
pushed a commit
to mtaillefumier/cp2k
that referenced
this pull request
Apr 14, 2022
* Basis optimization refactoring * Refactoring of Optimize Basis code remove dependence on qs_env/ADMM * Formatting * Remove dependence on ADMM env Remove dependence on AUX_FIT basis * Release unused data from qs_env * Correctly initialize cell_traj (Herve Bulou: CP2K-16824)
Cloudac7
pushed a commit
to Cloudac7/cp2k
that referenced
this pull request
Apr 23, 2022
* Basis optimization refactoring * Refactoring of Optimize Basis code remove dependence on qs_env/ADMM * Formatting * Remove dependence on ADMM env Remove dependence on AUX_FIT basis * Release unused data from qs_env * Correctly initialize cell_traj (Herve Bulou: CP2K-16824)
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
No description provided.