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hint to generate needed file for mliap pytorch example

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This commit is contained in:
Holger Badorreck
2023-02-28 10:07:46 +01:00
parent a67d82c183
commit 64d5317d19
2 changed files with 10 additions and 2 deletions
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6
examples/mliap/mliap_pytorch_Ta06A.py
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@ -94,8 +94,12 @@ lmp.commands_string(before_loading)
# Define the model however you like. In this example # Define the model however you like. In this example
# we load it from disk: # we load it from disk:
import os
import torch import torch
model = torch.load('Ta06A.mliap.pytorch.model.pt') torch_model = 'Ta06A.mliap.pytorch.model.pt'
if not os.path.exists(torch_model):
raise FileNotFoundError(f"Generate {torch_model} with convert_mliap_Ta06A.py")
model = torch.load(torch_model)
# Connect the PyTorch model to the mliap pair style. # Connect the PyTorch model to the mliap pair style.
lammps.mliap.load_model(model) lammps.mliap.load_model(model)

6
examples/mliap/mliap_pytorch_Ta06A_kokkos.py
View File

@ -94,8 +94,12 @@ lmp.commands_string(before_loading)
# Define the model however you like. In this example # Define the model however you like. In this example
# we load it from disk: # we load it from disk:
import os
import torch import torch
model = torch.load('Ta06A.mliap.pytorch.model.pt') torch_model = 'Ta06A.mliap.pytorch.model.pt'
if not os.path.exists(torch_model):
raise FileNotFoundError(f"Generate {torch_model} with convert_mliap_Ta06A.py")
model = torch.load(torch_model)
# Connect the PyTorch model to the mliap pair style. # Connect the PyTorch model to the mliap pair style.
lammps.mliap.load_model_kokkos(model) lammps.mliap.load_model_kokkos(model)