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Merge pull request #3664 from hoba87/develop

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simplify execution of mliap pytorch example
This commit is contained in:
Axel Kohlmeyer
2023-03-28 18:05:22 -04:00
committed by GitHub
parent 7d5d2b909f 88760170bf
commit f9edd3a539
3 changed files with 15 additions and 6 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)

9
python/lammps/mliap/__init__.py
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@ -7,18 +7,19 @@ import ctypes
import platform import platform
import warnings import warnings
py_ver = sysconfig.get_config_vars('VERSION')[0] py_ver = sysconfig.get_config_var('VERSION')
abi_flags = sysconfig.get_config_var('abiflags')
OS_name = platform.system() OS_name = platform.system()
if OS_name == "Darwin": if OS_name == "Darwin":
SHLIB_SUFFIX = '.dylib' SHLIB_SUFFIX = '.dylib'
library = 'libpython' + py_ver + SHLIB_SUFFIX library = 'libpython' + py_ver + abi_flags + SHLIB_SUFFIX
elif OS_name == "Windows": elif OS_name == "Windows":
SHLIB_SUFFIX = '.dll' SHLIB_SUFFIX = '.dll'
library = 'python' + py_ver + SHLIB_SUFFIX library = 'python' + py_ver + abi_flags + SHLIB_SUFFIX
else: else:
SHLIB_SUFFIX = '.so' SHLIB_SUFFIX = '.so'
library = 'libpython' + py_ver + SHLIB_SUFFIX library = 'libpython' + py_ver + abi_flags + SHLIB_SUFFIX
try: try:
pylib = ctypes.CDLL(library) pylib = ctypes.CDLL(library)