added uncertainty checks to jax md #328
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
PythonFZ
reviewed
Aug 26, 2024
apax/md/simulate.py
Outdated
Comment on lines
309
to
311
| log.info( | ||
| f"One or more dynamics checks failed at step: {step+1}" | ||
| ) |
There was a problem hiding this comment.
A failed check is not log.info but more log.warning or even log.critical or log.error?
There was a problem hiding this comment.
Yeah fair. in IPS it is log.critical, I'll change it to that.
|
pre-commit.ci autofix |
for more information, see https://pre-commit.ci
it would be possible to test, but it takes a long time in the CI to train some model for this |
|
pre-commit.ci autofix |
|
yeah ok I can cook up a reasonable test for this. |
PythonFZ
approved these changes
Aug 26, 2024
|
pre-commit.ci autofix |
for more information, see https://pre-commit.ci
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Outdated suggestions cannot be applied.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.
Now that jaxmd supports tracking uncertainties, we can also use stopping criterions for the simulation loop.
Here I've implemented simple energy and force uncertainty stopping criterions.
closes #319