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[Bug]: Running error in the nnp example in notebook #602

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DRRXYY opened this issue Mar 13, 2024 · 1 comment
Open
2 of 4 tasks

[Bug]: Running error in the nnp example in notebook #602

DRRXYY opened this issue Mar 13, 2024 · 1 comment
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bug Something isn't working

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@DRRXYY
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DRRXYY commented Mar 13, 2024

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Version

2023.9.9

Which OS(es) are you using?

  • MacOS
  • Windows
  • Linux

What happened?

1、I encountered an error while running the nnp. train() code snippet。(RuntimeError: NNP Trainer has not been found.)

Code snippet

from maml.apps.pes import NNPotential

nnp = NNPotential()
nnp.train(
    train_structures=train_structures,
    train_energies=train_energies,
    train_forces=train_forces,
    cutoff_type=1,
    atom_energy={"Ni": -3.0, "Mo": -4.14},
    r_etas=[0.5, 2.0],
    a_etas=[0.5, 2.0],
    r_shift=[0.0],
    zetas=[1.0, 4.0],
    r_cut=4.2,
    hidden_layers=[4, 4],
    epochs=5,
)

Log output

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  • I agree to follow this project's Code of Conduct
@DRRXYY DRRXYY added the bug Something isn't working label Mar 13, 2024
@zz11ss11zz
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@DRRXYY Hi, could you double check if the n2p2 package (https://compphysvienna.github.io/n2p2/) has been successfully installed in your system? And the nnp-train can be found by using which.

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