diff --git a/examples/mliap/mliap_pytorch_Ta06A.py b/examples/mliap/mliap_pytorch_Ta06A.py index c4387e21a3..589c9661b8 100644 --- a/examples/mliap/mliap_pytorch_Ta06A.py +++ b/examples/mliap/mliap_pytorch_Ta06A.py @@ -94,8 +94,12 @@ lmp.commands_string(before_loading) # Define the model however you like. In this example # we load it from disk: +import os 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. lammps.mliap.load_model(model) diff --git a/examples/mliap/mliap_pytorch_Ta06A_kokkos.py b/examples/mliap/mliap_pytorch_Ta06A_kokkos.py index da0d3fcaff..f0d2b9bf3e 100644 --- a/examples/mliap/mliap_pytorch_Ta06A_kokkos.py +++ b/examples/mliap/mliap_pytorch_Ta06A_kokkos.py @@ -94,8 +94,12 @@ lmp.commands_string(before_loading) # Define the model however you like. In this example # we load it from disk: +import os 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. lammps.mliap.load_model_kokkos(model) diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py index 6e638ac360..dc9e2853e6 100644 --- a/python/lammps/mliap/__init__.py +++ b/python/lammps/mliap/__init__.py @@ -7,18 +7,19 @@ import ctypes import platform 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() if OS_name == "Darwin": SHLIB_SUFFIX = '.dylib' - library = 'libpython' + py_ver + SHLIB_SUFFIX + library = 'libpython' + py_ver + abi_flags + SHLIB_SUFFIX elif OS_name == "Windows": SHLIB_SUFFIX = '.dll' - library = 'python' + py_ver + SHLIB_SUFFIX + library = 'python' + py_ver + abi_flags + SHLIB_SUFFIX else: SHLIB_SUFFIX = '.so' - library = 'libpython' + py_ver + SHLIB_SUFFIX + library = 'libpython' + py_ver + abi_flags + SHLIB_SUFFIX try: pylib = ctypes.CDLL(library)