-
Notifications
You must be signed in to change notification settings - Fork 89
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
Add optional 3rd static for PBE+U to MatPesStaticFlowMaker
#606
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
MatPesGGAPlusMetaGGAStaticMaker if structure contains +U elements
janosh
added
enhancement
Improvements to existing features
mp
MP jobs/workflows
vasp
Vienna Ab initio Simulation Package
labels
Nov 11, 2023
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #606 +/- ##
==========================================
- Coverage 76.00% 75.98% -0.02%
==========================================
Files 83 83
Lines 7027 7030 +3
Branches 1045 1046 +1
==========================================
+ Hits 5341 5342 +1
- Misses 1364 1365 +1
- Partials 322 323 +1
|
…ement with +U corrections
janosh
changed the title
Add optional 3rd static for PBE+U to
Add optional 3rd static for PBE+U to Nov 12, 2023
MatPesGGAPlusMetaGGAStaticMaker
MatPesStaticFlowMaker
…-GGA static' - MatPES GGA plus meta-GGA static + MatPES static flow fix typos
if not incar.get("LDAU") dev.py add exit code to raise SystemExit(1), just sys.exit() before
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Labels
breaking
Breaking changes
enhancement
Improvements to existing features
mp
MP jobs/workflows
vasp
Vienna Ab initio Simulation Package
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Outdated suggestions cannot be applied.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 PBE+U static runs by default if the structure contains +U elements. Can be disabled by explicitly passing
MatPesStaticFlowMaker(static3=None)
.