Add proper smearing for VASP #454
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 1531571031
💛 - Coveralls |
samwaseda
approved these changes
Dec 2, 2021
pyiron_atomistics/vasp/base.py
Outdated
| @deprecate(arguments={"ismear": "Preferably use parameters `smearing` and `order` " | ||
| "to set the type of smearing you want"}) | ||
| def set_occupancy_smearing(self, smearing: str = None, width: float = None, | ||
| order: int = 1, ismear: int = None) -> None: | ||
| """ | ||
| Set how the finite temperature smearing is applied in determining partial occupancies | ||
|
|
||
| Args: | ||
| smearing (str): Type of smearing (fermi/gaussian etc.) |
There was a problem hiding this comment.
I think it should explicitly say what's available.
| elif smearing.lower().startswith("fermi"): | ||
| self.input.incar["ISMEAR"] = -1 | ||
| elif smearing.lower().startswith("gauss"): | ||
| self.input.incar["ISMEAR"] = 0 |
pmrv
approved these changes
Dec 2, 2021
There was a problem hiding this comment.
Looks good to me except for the nits from me and @samwaseda .
Co-authored-by: Marvin Poul <[email protected]>
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Outdated suggestions cannot be applied.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.
No description provided.