add adapted makers #23
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
JaGeo
reviewed
Jan 26, 2024
|
Can you make this a Maker here as well? @naik-aakash ? https://github.com/JaGeo/autoplex/blob/2159ba82fee5574f808f2453b4f0ee2692b1d2cf/autoplex/auto/jobs.py#L22 |
JaGeo
reviewed
Jan 26, 2024
|
Hi @JaGeo, this PR could be merged, I think; I will then work on fixing doc-string/linting issues and speeding/splitting up tests in other PRs |
JaGeo
reviewed
Jan 26, 2024
| structure = Structure.from_file(path_to_struct) | ||
|
|
||
| gap_phonon_jobs = MLPhononMaker( | ||
| ml_dir=potential_file_dir, min_length=20 |
There was a problem hiding this comment.
Can you add a test that the ML potential is correctly used? E.g. name if the job?
There was a problem hiding this comment.
I did not completely got what you mean? Just test names of jobs?
There was a problem hiding this comment.
Just make sure it is not Chgnet but Gap
|
@naik-aakash , I will merge now! Thank you! |
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Outdated suggestions cannot be applied.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.