New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Support minimization in dplr #2584
Merged
Merged
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
for more information, see https://pre-commit.ci
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #2584 +/- ##
==========================================
+ Coverage 76.67% 76.70% +0.02%
==========================================
Files 233 233
Lines 24158 24165 +7
Branches 1710 1696 -14
==========================================
+ Hits 18524 18536 +12
Misses 4507 4507
+ Partials 1127 1122 -5
☔ View full report in Codecov by Sentry. |
for more information, see https://pre-commit.ci
njzjz
requested changes
Jun 3, 2023
…s before applying pbc.
for more information, see https://pre-commit.ci
njzjz
approved these changes
Jun 3, 2023
wanghan-iapcm
approved these changes
Jun 5, 2023
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Outdated suggestions cannot be applied.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.
The corresponding functions (min_pre_force and min_post_force) in fix dplr are added so that the positions and forces of Wannier centroids can be correctly assigned during minimization.