Feat: add pair table model to pytorch #3192
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
for more information, see https://pre-commit.ci
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## devel #3192 +/- ##
==========================================
+ Coverage 74.32% 74.36% +0.04%
==========================================
Files 344 345 +1
Lines 31868 31981 +113
Branches 1592 1592
==========================================
+ Hits 23686 23783 +97
- Misses 7257 7273 +16
Partials 925 925 ☔ View full report in Codecov by Sentry. |
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
added 2 commits
January 28, 2024 15:54
njzjz
reviewed
Jan 28, 2024
anyangml
commented
Jan 28, 2024
for more information, see https://pre-commit.ci
anyangml
commented
Jan 29, 2024
anyangml
commented
Jan 29, 2024
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
njzjz
reviewed
Jan 30, 2024
|
It's related to these issues, and partially solves them. The extrapolation feature added in this PR only handles the case where |
njzjz
approved these changes
Jan 30, 2024
| torch.testing.assert_allclose(result["energy"], expected_result, 0.0001, 0.0001) | ||
|
|
||
| def test_jit(self): | ||
| model = torch.jit.script(self.model) |
Check notice
Code scanning / CodeQL
Unused local variable Note test
wanghan-iapcm
approved these changes
Jan 31, 2024
Closed
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Outdated suggestions cannot be applied.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.
Migrated from this PR. This is to reimplement the PairTab Model in Pytorch.
Notes:
rcut>rmax. The pytorch version overwrite energy beyond extrapolation endpoint to0. These features are not available in the tensorflow version. The extrapolation uses a cubic spline form, the 1st order derivation for the starting point is estimated using the last two rows in the user defined table. See example below: