fix LAMMPS wheel with CUDA wheels#2887
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wanghan-iapcm merged 1 commit intodeepmodeling:develfrom Oct 3, 2023
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## devel #2887 +/- ##
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- Coverage 75.46% 75.46% -0.01%
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Files 244 244
Lines 24518 24520 +2
Branches 1580 1580
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Hits 18503 18503
- Misses 5084 5086 +2
Partials 931 931
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wanghan-iapcm
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Oct 3, 2023
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It's annoying that in the CUDA Python wheels, the library filename is
libcudart.so.11.0, instead oflibcudart.soorlibcudart.so.11orlibcudart.11.0.xxx. There are no symlinks in these CUDA Python wheels on PyPI. Thus, in this case, when DeePMD-kit tries to loadlibcudart.so, no file can be found.Python interface doesn't have this issue, as it tries to use
globto find detailed library names. For the LAMMPS executable called from Python,LD_LIBRARY_PATHdoesn't work with CUDA Python libraries (but works with an installation that contains symlinks). Thus, in this PR,LD_PRELOADis set instead to preload CUDA symbols.This fixes the docker images for the development branch.