-
Notifications
You must be signed in to change notification settings - Fork 28
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
Update calc quality and fingerprints usage #331
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
naik-aakash
changed the title
Update calc quality and fingerprints usage
[WIP] Update calc quality and fingerprints usage
Sep 11, 2024
naik-aakash
changed the title
[WIP] Update calc quality and fingerprints usage
Update calc quality and fingerprints usage
Sep 11, 2024
Hi @JaGeo, this PR is ready to be merged. |
4 tasks
JaGeo
approved these changes
Sep 11, 2024
can we get a new release with these changes for materialsproject/atomate2#990. CI currently failing with > fp_lobster_orb = dos_lobster.get_dos_fp(
min_e=min_e,
max_e=max_e,
n_bins=n_bins,
normalize=True,
type=orb.name,
)
E TypeError: CompleteDos.get_dos_fp() got an unexpected keyword argument 'type' |
Yes, sure, we can. I thought we had taken care of it already. Sorry |
Should be done, @janosh . |
Yeah. Saw it just now .... |
@janosh done. Release workflow still used Python 3.9... 😉 |
Ops, I somehow overlooked that 😅 |
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Outdated suggestions cannot be applied.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.
Closes #325
Changes
pymatgen>=2024.9.10
DosFingerprints
from Lobsterpy (Has been moved to pymatgen in recent changes. See DOS Fingerprints enhancements materialsproject/pymatgen#3946)