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This commit is contained in:
Axel Kohlmeyer
2023-01-03 21:33:27 -05:00
parent 3aceb4a1e2
commit 4a96ce6ccc
3 changed files with 6 additions and 6 deletions
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2
python/lammps/mliap/__init__.py
View File

@ -33,6 +33,6 @@ else:
from .loader import load_model, load_unified, activate_mliappy from .loader import load_model, load_unified, activate_mliappy
try: try:
from .loader import load_model_kokkos, activate_mliappy_kokkos from .loader import load_model_kokkos, activate_mliappy_kokkos
except: except:
pass pass
del sysconfig, ctypes, library, pylib del sysconfig, ctypes, library, pylib

6
python/lammps/mliap/pytorch.py
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@ -135,7 +135,7 @@ class TorchWrapper(torch.nn.Module):
with torch.autograd.enable_grad(): with torch.autograd.enable_grad():
if (use_gpu_data): if (use_gpu_data):
energy_nn = torch.as_tensor(energy,dtype=self.dtype, device=self.device) energy_nn = torch.as_tensor(energy,dtype=self.dtype, device=self.device)
energy_nn[:] = self.model(descriptors, elems).flatten() energy_nn[:] = self.model(descriptors, elems).flatten()
else: else:
energy_nn = self.model(descriptors, elems).flatten() energy_nn = self.model(descriptors, elems).flatten()
@ -144,12 +144,12 @@ class TorchWrapper(torch.nn.Module):
# energy_nn = energy_nn.flatten() # energy_nn = energy_nn.flatten()
if (use_gpu_data): if (use_gpu_data):
beta_nn = torch.as_tensor(beta,dtype=self.dtype, device=self.device) beta_nn = torch.as_tensor(beta,dtype=self.dtype, device=self.device)
beta_nn[:] = torch.autograd.grad(energy_nn.sum(), descriptors)[0] beta_nn[:] = torch.autograd.grad(energy_nn.sum(), descriptors)[0]
else: else:
beta_nn = torch.autograd.grad(energy_nn.sum(), descriptors)[0] beta_nn = torch.autograd.grad(energy_nn.sum(), descriptors)[0]
beta[:] = beta_nn.detach().cpu().numpy().astype(np.float64) beta[:] = beta_nn.detach().cpu().numpy().astype(np.float64)
elems=elems+1 elems=elems+1

4
src/KOKKOS/Install.sh
View File

@ -417,7 +417,7 @@ fi
# Python cython stuff. Only need to convert/remove sources. # Python cython stuff. Only need to convert/remove sources.
# Package settings were already done in ML-IAP package Install.sh script. # Package settings were already done in ML-IAP package Install.sh script.
if (test $1 = 1) then if (test $1 = 1) then
if (type cythonize > /dev/null 2>&1 && test -e ../python_impl.cpp) then if (type cythonize > /dev/null 2>&1 && test -e ../python_impl.cpp) then
cythonize -3 ../mliap_model_python_couple_kokkos.pyx cythonize -3 ../mliap_model_python_couple_kokkos.pyx
@ -428,7 +428,7 @@ elif (test $1 = 0) then
elif (test $1 = 2) then elif (test $1 = 2) then
if (type cythonize > /dev/null 2>&1 && test -e ../python_impl.cpp) then if (type cythonize > /dev/null 2>&1 && test -e ../python_impl.cpp) then
cythonize -3 ../mliap_model_python_couple_kokkos.pyx cythonize -3 ../mliap_model_python_couple_kokkos.pyx
else else
rm -f ../mliap_model_python_couple_kokkos.cpp ../mliap_model_python_couple_kokkos.h rm -f ../mliap_model_python_couple_kokkos.cpp ../mliap_model_python_couple_kokkos.h
fi fi