add neighbor stat support with NumPy and PyTorch implementation #3271
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
Signed-off-by: Jinzhe Zeng <[email protected]>
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## devel #3271 +/- ##
==========================================
+ Coverage 74.81% 74.83% +0.01%
==========================================
Files 373 377 +4
Lines 33040 33165 +125
Branches 1604 1604
==========================================
+ Hits 24720 24820 +100
- Misses 7449 7474 +25
Partials 871 871 ☔ View full report in Codecov by Sentry. |
njzjz
commented
Feb 14, 2024
We may consider applying the implementation in this PR to TF. |
njzjz
changed the title
wanghan-iapcm
approved these changes
Feb 14, 2024
wanghan-iapcm
pushed a commit
that referenced
this pull request
Feb 15, 2024
Fix #3272. Apply implementation of #3271 into TF. Confirm consistent results on `examples/water`, `examples/nopbc`, and ANI-1x (#1624). 80x speed up:  --------- Signed-off-by: Jinzhe Zeng <[email protected]>
Closed
njzjz
added a commit
to njzjz/deepmd-kit
that referenced
this pull request
Apr 6, 2024
Fix deepmodeling#3272. Apply implementation of deepmodeling#3271 into TF. Confirm consistent results on `examples/water`, `examples/nopbc`, and ANI-1x (deepmodeling#1624). 80x speed up:  --------- Signed-off-by: Jinzhe Zeng <[email protected]> (cherry picked from commit 02080db) --------- Cleanup for r2. Signed-off-by: Jinzhe Zeng <[email protected]>
njzjz
added a commit
that referenced
this pull request
Apr 6, 2024
Fix #3272. Apply implementation of #3271 into TF. Confirm consistent results on `examples/water`, `examples/nopbc`, and ANI-1x (#1624). 80x speed up:  --------- Signed-off-by: Jinzhe Zeng <[email protected]> (cherry picked from commit 02080db) --------- Cleanup for r2. Signed-off-by: Jinzhe Zeng <[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.
I also tested
examples/water,examples/nopbc, and the ANI-1x dataset (compared to the screenshot in #1624) to confirm consistent results.Besides, as the OP supports multiple frames, the PT implementation only takes 9 s on ANI-1x, which is much faster than the TF implementation, which took over 10 min as shown in #1624.