Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

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

Open
2 of 4 tasks
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
Labels
bug Something isn't working

Comments

@DRRXYY
Copy link

DRRXYY commented Mar 13, 2024

Email (Optional)

No response

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

No response

Code of Conduct

  • I agree to follow this project's Code of Conduct
@DRRXYY DRRXYY added the bug Something isn't working label Mar 13, 2024
@zz11ss11zz
Copy link

@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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

2 participants