Docs update, forcefield elastic convenience maker, forcefield enum hydration #1072
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
|
@esoteric-ephemera anything else to add? If not, i am going to merge. |
|
Should be ready to merge, thanks @JaGeo! |
|
@esoteric-ephemera thank you so much! |
hrushikesh-s
pushed a commit
to leslie-zheng/atomate2
that referenced
this pull request
Dec 10, 2024
…dration (materialsproject#1072) * update EOS docs * udpate docs with implementation details * add convenience constructor method for forcefield ElasticMaker * allow MLFF enum to treat str(MLFF.) as valid member * precommit * add small MLFF test
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Outdated suggestions cannot be applied.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.
Three smaller changes:
from_force_field_nametoElasticMakeras suggested by @utf in #999MLFFto permitstr(MLFF.<member>)as valid input. This should hopefully resolve some issues noted by @tjaffrel when running forcefield jobs from fireworks