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fix LAMMPS wheel with CUDA wheels #2887

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merged 1 commit into from
Oct 3, 2023

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njzjz
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@njzjz njzjz commented Oct 1, 2023

It's annoying that in the CUDA Python wheels, the library filename is libcudart.so.11.0, instead of libcudart.so or libcudart.so.11 or libcudart.11.0.xxx. There are no symlinks in these CUDA Python wheels on PyPI. Thus, in this case, when DeePMD-kit tries to load libcudart.so, no file can be found.
Python interface doesn't have this issue, as it tries to use glob to find detailed library names. For the LAMMPS executable called from Python, LD_LIBRARY_PATH doesn't work with CUDA Python libraries (but works with an installation that contains symlinks). Thus, in this PR, LD_PRELOAD is set instead to preload CUDA symbols.
This fixes the docker images for the development branch.

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njzjz commented Oct 1, 2023

cc @Yi-FanLi

@github-actions github-actions bot added the Python label Oct 1, 2023
@njzjz njzjz requested a review from wanghan-iapcm October 1, 2023 05:56
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codecov bot commented Oct 1, 2023

Codecov Report

Attention: 9 lines in your changes are missing coverage. Please review.

Comparison is base (cf61140) 75.46% compared to head (8f2a7c7) 75.46%.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #2887      +/-   ##
==========================================
- Coverage   75.46%   75.46%   -0.01%     
==========================================
  Files         244      244              
  Lines       24518    24520       +2     
  Branches     1580     1580              
==========================================
  Hits        18503    18503              
- Misses       5084     5086       +2     
  Partials      931      931              
Files Coverage Δ
deepmd/lmp.py 0.00% <0.00%> (ø)

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@wanghan-iapcm wanghan-iapcm merged commit 714ff8a into deepmodeling:devel Oct 3, 2023
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2 participants