ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

whitespace

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

2
python/lammps/mliap/__init__.py
View File

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

6
python/lammps/mliap/pytorch.py
View File

@ -135,7 +135,7 @@ class TorchWrapper(torch.nn.Module):
with torch.autograd.enable_grad():
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()
else:
energy_nn = self.model(descriptors, elems).flatten()
@ -144,12 +144,12 @@ class TorchWrapper(torch.nn.Module):
# energy_nn = energy_nn.flatten()
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]
else:
beta_nn = torch.autograd.grad(energy_nn.sum(), descriptors)[0]
beta[:] = beta_nn.detach().cpu().numpy().astype(np.float64)
elems=elems+1