fixed jax nl always allocating in cartesian coords #229
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
for more information, see https://pre-commit.ci
…to nl_allocate_fix
Tetracarbonylnickel
approved these changes
Feb 2, 2024
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Outdated suggestions cannot be applied.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.
There was an issue where the ASE calc would get stuck thinking the NL was overflowing even after reallocating.
This was caused by mistakenly allocating the NL in cartesian, as opposed to fractional, coordinates when dealing with gas phase structures.
The resulting
max_occupancywas thus way too small.Further,
neighbors.allocatewas called repeatedly even thoughASECalculator.initializetook care of that.