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build neighbor list with external Python program #3046

Merged
merged 6 commits into from
Dec 11, 2023
Merged

build neighbor list with external Python program #3046

merged 6 commits into from
Dec 11, 2023

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njzjz
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@njzjz njzjz commented Dec 8, 2023

Fix #2877

@njzjz
build neighbor list with external Python program
ee0ab0f 
Fix deepmodeling#2877

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
kk
31dae15 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz linked an issue Dec 8, 2023 that may be closed by this pull request
The function deepmd.infer.DeepDipole.eval() cannot utilize multiple GPUs in parallel #2877
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@github-actions github-actions bot added the Python label Dec 8, 2023
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codecov bot commented Dec 8, 2023 •
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Codecov Report

Attention: 3 lines in your changes are missing coverage. Please review.

Comparison is base (0547940) 75.73% compared to head (a3660e7) 75.80%.

Files Patch % Lines
deepmd/infer/deep_tensor.py 94.28% 2 Missing ⚠️
deepmd/infer/deep_pot.py 96.29% 1 Missing ⚠️
Additional details and impacted files 
@@            Coverage Diff             @@
##            devel    #3046      +/-   ##
==========================================
+ Coverage   75.73%   75.80%   +0.07%     
==========================================
  Files         245      245              
  Lines       24685    24765      +80     
  Branches     1591     1591              
==========================================
+ Hits        18696    18774      +78     
- Misses       5054     5055       +1     
- Partials      935      936       +1

☔ View full report in Codecov by Sentry.
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@njzjz njzjz marked this pull request as draft December 8, 2023 07:13
@njzjz
fix bugs
160929c 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz marked this pull request as ready for review December 8, 2023 07:54
@njzjz
add docstring
ab5b3eb 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
add support for deep dipole
e4a9e75 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
support deeppolar; support ase
a3660e7 
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@wanghan-iapcm wanghan-iapcm merged commit a6f1333 into deepmodeling:devel Dec 11, 2023
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@njzjz njzjz mentioned this pull request Dec 11, 2023
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The function deepmd.infer.DeepDipole.eval() cannot utilize multiple GPUs in parallel
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