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fix se_a compression for just enough sel and symmetrical coordinates #2924

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merged 2 commits into from
Oct 15, 2023

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@njzjz njzjz commented Oct 15, 2023

In this case, when em_x is equal to the last neighbor, em may not.
This patch checks whether em[1] ~ [3] is zero. In the current se_a implementation, they are zero only when they are padded zero.

njzjz added 2 commits October 15, 2023 01:56
In this case, when `em_x` is equal to the last neighbor, `em` may not.
This patch checks whether em is zero, which means sel is larger than the actual neighbor number.

Signed-off-by: Jinzhe Zeng <[email protected]>
Signed-off-by: Jinzhe Zeng <[email protected]>
@njzjz njzjz added the Test CUDA Trigger test CUDA workflow label Oct 15, 2023
@github-actions github-actions bot added Core CUDA ROCM and removed Test CUDA Trigger test CUDA workflow labels Oct 15, 2023
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codecov bot commented Oct 15, 2023

Codecov Report

All modified lines are covered by tests ✅

Comparison is base (a1c7a1b) 75.36% compared to head (91ee714) 75.77%.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #2924      +/-   ##
==========================================
+ Coverage   75.36%   75.77%   +0.40%     
==========================================
  Files         245      246       +1     
  Lines       24648    25048     +400     
  Branches     1582     1618      +36     
==========================================
+ Hits        18577    18979     +402     
+ Misses       5140     5104      -36     
- Partials      931      965      +34     
Files Coverage Δ
source/lib/src/tabulate.cc 57.89% <ø> (ø)

... and 18 files with indirect coverage changes

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@wanghan-iapcm wanghan-iapcm merged commit d610a82 into deepmodeling:devel Oct 15, 2023
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3 participants