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Upgrade to DeePMD 3.0.1 and switch to PyTorch backend#3893

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oschuett merged 3 commits intocp2k:masterfrom
oschuett:deepmd
Jan 25, 2025
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Upgrade to DeePMD 3.0.1 and switch to PyTorch backend#3893
oschuett merged 3 commits intocp2k:masterfrom
oschuett:deepmd

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@oschuett
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I believe the only thing missing is a PyTorch version of the model for the regression test.

I tried dp convert-backend ./W.pb ./W.pth but it failed with the following error:

KeyError: "The name 'train_attr/training_script:0' refers to a Tensor which does not exist. The operation, 'train_attr/training_script', does not exist in the graph."

@njzjz, could you help?

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njzjz commented Jan 25, 2025

This model seems to be generated by the old version and doesn't store the training parameters. This is necessary to convert between backends, though.

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Ok, I'm now using examples/water/dpa2/frozen_model.pth.

Unfortunately, it still doesn't work with leak sanitizer - presumably because PyTorch does some weird dynamic linking.

@oschuett oschuett marked this pull request as ready for review January 25, 2025 11:13
@oschuett oschuett merged commit cc44d98 into cp2k:master Jan 25, 2025
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mkrack added a commit to mkrack/cp2k that referenced this pull request Jan 29, 2025
mkrack added a commit that referenced this pull request Jan 29, 2025
BelizSertcan pushed a commit to BelizSertcan/cp2k that referenced this pull request Feb 5, 2026
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2 participants