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bump chgnet to support numpy 2, skip failing matgl test for torch 2.4.1 #4101

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DanielYang59
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@DanielYang59 DanielYang59 commented Oct 10, 2024

Summary

  • Bump chgnet to support Numpy2

Conflicting torch version

Should we skip two failing tests for matgl here as I assume this should be fixed from the dgl side?
Input appreciated.

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DanielYang59 commented Oct 10, 2024

The unit test failure:

E FileNotFoundError: Cannot find DGL C++ graphbolt library at /home/runner/micromamba/envs/pmg/lib/python3.12/site-packages/dgl/graphbolt/libgraphbolt_pytorch_2.4.1.so

Seem to be related to DGL doesn't have that particular shared object for torch 2.4.1:

~/opt/miniconda3/envs/pymatgen/lib/python3.12/site-packages/dgl/graphbolt$ ls libgraphbolt_pytorch_2.*
libgraphbolt_pytorch_2.0.0.so  libgraphbolt_pytorch_2.1.0.so  libgraphbolt_pytorch_2.1.2.so  libgraphbolt_pytorch_2.2.1.so
libgraphbolt_pytorch_2.0.1.so  libgraphbolt_pytorch_2.1.1.so  libgraphbolt_pytorch_2.2.0.so

should be related to dmlc/dgl#7247 and materialsvirtuallab/matgl#296

dgl==2.1.0
matgl==1.1.3

@DanielYang59 DanielYang59 marked this pull request as ready for review October 10, 2024 07:56
@DanielYang59 DanielYang59 changed the title Pin Python 3.12 in CI for now Pin Python 3.12 in CI for now, bump chgnet to support numpy 2 Oct 10, 2024
@DanielYang59 DanielYang59 changed the title Pin Python 3.12 in CI for now, bump chgnet to support numpy 2 bump chgnet to support numpy 2 Oct 10, 2024
@DanielYang59 DanielYang59 marked this pull request as draft October 10, 2024 09:04
@DanielYang59 DanielYang59 changed the title bump chgnet to support numpy 2 bump chgnet to support numpy 2, skip failing matgl test for torch 2.4.1 Oct 13, 2024
@DanielYang59 DanielYang59 marked this pull request as ready for review October 13, 2024 12:48
@shyuep
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shyuep commented Oct 22, 2024

Since chgnet is already implemented in matgl, I would rather we unify support for everything that matgl supports using matgl.

@shyuep shyuep closed this Oct 22, 2024
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Great to know, thanks! But I don't any experience with matgl or chgnet, perhaps need someone with more expertise on this to migrate the implementation

@DanielYang59 DanielYang59 deleted the pin-3.12-ci branch October 22, 2024 03:03
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3 participants