Add NEP MLIP relax, static, and MD makers #893
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
naik-aakash
changed the title
|
Hi @utf , this PR is ready for review and could be merged . |
JaGeo
reviewed
Jun 26, 2024
JaGeo
approved these changes
Jun 26, 2024
Co-authored-by: Christina Ertural <[email protected]>
|
Looks great, thanks @naik-aakash. |
utf
changed the title
BryantLi-BLI
pushed a commit
to BryantLi-BLI/atomate2
that referenced
this pull request
Jul 29, 2024
* add NEP FF relax. static and MD makers * add tests for NEP relax, static and md makers * add model license and source * Update tests/forcefields/test_jobs.py Co-authored-by: Christina Ertural <[email protected]> --------- Co-authored-by: Christina Ertural <[email protected]>
hrushikesh-s
pushed a commit
to hrushikesh-s/atomate2
that referenced
this pull request
Nov 16, 2024
* add NEP FF relax. static and MD makers * add tests for NEP relax, static and md makers * add model license and source * Update tests/forcefields/test_jobs.py Co-authored-by: Christina Ertural <[email protected]> --------- Co-authored-by: Christina Ertural <[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Outdated suggestions cannot be applied.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.
Summary: Added NEP MLIP relax, static, and MD maker
I have added makers so NEP potentials can also be used in atomate2 workflows.
A general-purpose NEP potential for 16 elemental metals and their alloys was made available last year.
Implemented Makers at this point use the ase-calculator implemented in the calorine package
Todos: