patches in default LORBIT writing #1424
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
Pull Request Test Coverage Report for Build 9181442884Details
💛 - Coveralls |
pmrv
reviewed
May 21, 2024
pyiron_atomistics/vasp/base.py
Outdated
| if "LORBIT" not in self.input.incar._dataset["Parameter"]: | ||
| # If LORBIT is not set, set it to 10 | ||
| self.input.incar["LORBIT"] = 10 | ||
| warnings.warn("We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation.") |
There was a problem hiding this comment.
Suggested change
| warnings.warn("We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation.") | |
| self.logger.warning("We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation.") |
pmrv
reviewed
May 21, 2024
pyiron_atomistics/vasp/base.py
Outdated
Comment on lines
871
to
874
| else: | ||
| # If LORBIT is set but not in the valid range, set it to 10 and warn | ||
| if self.input.incar["LORBIT"] not in [0, 1, 2, 5, 10, 11, 12, 13, 14]: | ||
| warnings.warn("Invalid LORBIT tag. We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation.") |
There was a problem hiding this comment.
Suggested change
| else: | |
| # If LORBIT is set but not in the valid range, set it to 10 and warn | |
| if self.input.incar["LORBIT"] not in [0, 1, 2, 5, 10, 11, 12, 13, 14]: | |
| warnings.warn("Invalid LORBIT tag. We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation.") | |
| # If LORBIT is set but not in the valid range, set it to 10 and warn | |
| elif self.input.incar["LORBIT"] not in [0, 1, 2, 5, 10, 11, 12, 13, 14]: | |
| self.logger.warning("Invalid LORBIT tag. We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation.") |
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.
LORBIT is not set by default when specifying spin-polarised calculations... This prevents writing of magnetisations to OUTCAR causing confusion;
i.e.
#1060
#1423