Fix bug in scripted SOAP-BPNN without LayerNorm #166
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frostedoyster
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Luthaf
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Apr 4, 2024
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| system = ase.Atoms( | ||
| "OHCN", | ||
| positions=[[0.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, 0.0, 2.0], [0.0, 0.0, 3.0]], | ||
| ) |
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Why not
system = System(
species=torch.tensor([8, 1, 6, 7],
positions=torch.tensor([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, 0.0, 2.0], [0.0, 0.0, 3.0]])
cell=torch.zeros((3, 3)),
)
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To me it looks fine since all the other tests also take in systems from ase.Atoms, but if it's a matter of dropping more dependencies for the test, then I'm for it.
SanggyuChong
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Apr 4, 2024
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Looks good, we did the same hot fix in llpr branch so we know it gets the job done. Leaving only a comment so that @frostedoyster has time to make adjustments to the test script as needed.
Comment on lines
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| system = ase.Atoms( | ||
| "OHCN", | ||
| positions=[[0.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, 0.0, 2.0], [0.0, 0.0, 3.0]], | ||
| ) |
There was a problem hiding this comment.
To me it looks fine since all the other tests also take in systems from ase.Atoms, but if it's a matter of dropping more dependencies for the test, then I'm for it.
SanggyuChong
approved these changes
Apr 4, 2024
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At the moment, we're using
torch.nn.Identityinstead of our LayerNorm if LayerNorm is disabled. This is fine, however, the torchscripted version oftorch.nn.Identityonly acceptstorch.Tensors, and not other objects馃摎 Documentation preview 馃摎: https://metatensor-models--166.org.readthedocs.build/en/166/